FN Thomson Reuters Web of Science™
VR 1.0
PT S
AU Buss, JH
   Smith, RP
   Coslovich, G
   Kaindl, RA
AF Buss, J. H.
   Smith, R. P.
   Coslovich, G.
   Kaindl, R. A.
BE Betz, M
   Elezzabi, AY
   Tsen, KT
TI Broadband Transient THz Conductivity of the Transition-Metal
   Dichalcogenide MoS2
SO ULTRAFAST PHENOMENA AND NANOPHOTONICS XIX
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Ultrafast Phenomena and Nanophotonics XIX
CY FEB 08-11, 2015
CL San Francisco, CA
SP SPIE, FEMTOLASERS Produkt GmbH
DE ultrafast dynamics; THz spectroscopy; electron-hole pairs; many-particle
   interactions; non-equilibrium charge transport; transition-metal
   dichalcogenides; molybdenum disulfide; MoS2
ID INSULATOR-TRANSITION; HETEROSTRUCTURES; TRANSISTORS; CRYSTALS
AB The transient dynamics of transition-metal dichalcogenides is of significant interest for clarifying fundamental many-particle interactions at the nanoscale as well as for novel applications. We report an ultrafast terahertz study up to 7 THz of the lamellar semiconductor MoS2 to access the non-equilibrium conductivity of photo-excited indirect e-h pairs in this multi-layered parent compound. While the equilibrium transport is Drude-like, near-IR optical excitation results in a complex photo-induced conductivity that consists of two components. Mobile charge carriers dominate the low frequency response below 2 THz, while at low temperatures an additional excess conductivity is observed that is enhanced around 4 THz. Two time scales appear in the dynamics: a slow ns relaxation due to non-radiative recombination and a faster sub-100 ps decay connected to the high-frequency THz feature. We discuss the broad THz peak within a model of intra-excitonic transitions in MoS2. It agrees well with the expected binding energy and oscillator strength, yet results in an anomalous temperature dependence of the exciton fraction requiring an electronically inhomogeneous phase.
C1 [Buss, J. H.; Smith, R. P.; Coslovich, G.; Kaindl, R. A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Buss, JH (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
NR 23
TC 0
Z9 0
U1 5
U2 18
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-451-6
J9 PROC SPIE
PY 2015
VL 9361
AR 93611J
DI 10.1117/12.2080748
PG 7
WC Engineering, Electrical & Electronic; Optics; Physics, Applied
SC Engineering; Optics; Physics
GA BC6OW
UT WOS:000354276800020
ER

PT S
AU Coslovich, G
   Behl, S
   Huber, B
   Bechtel, HA
   Sasagawa, T
   Martin, MC
   Kaindl, RA
AF Coslovich, G.
   Behl, S.
   Huber, B.
   Bechtel, H. A.
   Sasagawa, T.
   Martin, M. C.
   Kaindl, R. A.
BE Betz, M
   Elezzabi, AY
   Tsen, KT
TI Nanoscale Charge-order Dynamics in Stripe-phase Nickelates Probed via
   Ultrafast THz Spectroscopy
SO ULTRAFAST PHENOMENA AND NANOPHOTONICS XIX
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Ultrafast Phenomena and Nanophotonics XIX
CY FEB 08-11, 2015
CL San Francisco, CA
SP SPIE, FEMTOLASERS Produkt GmbH
DE ultrafast dynamics; nickelate; THz spectroscopy; pseudogap; phonon
   dynamics; charge order; stripes
ID SUPERCONDUCTIVITY; PSEUDOGAP
AB We discuss equilibrium and ultrafast optical pump-THz probe spectroscopy of the model stripe-ordered system La1.75Sr0.25NiO4. We present a multi-oscillator analysis of the phonon bending mode splitting observed at low temperatures in equilibrium, along with a variational model for the transient THz reflectivity variations. The low temperature splitting is directly related to the formation of the long-range stripe-order, while the background conductivity is reminiscent of the opening of the mid-IR pseudogap. Ultrafast experiments in the multi-THz spectral range show strong THz reflectivity variations around the phonon bending mode frequency (approximate to 11 THz).
C1 [Coslovich, G.; Behl, S.; Huber, B.; Kaindl, R. A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA.
   [Bechtel, H. A.; Martin, M. C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
   [Sasagawa, T.] Tokyo Inst Technol, Mat & Struct Lab, Kanagawa 2268503, Japan.
RP Coslovich, G (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA.
EM GCoslovich@lbl.gov
RI Sasagawa, Takao/E-6666-2014
OI Sasagawa, Takao/0000-0003-0149-6696
NR 14
TC 0
Z9 0
U1 0
U2 8
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-451-6
J9 PROC SPIE
PY 2015
VL 9361
AR 93611F
DI 10.1117/12.2080724
PG 6
WC Engineering, Electrical & Electronic; Optics; Physics, Applied
SC Engineering; Optics; Physics
GA BC6OW
UT WOS:000354276800019
ER

PT J
AU Moon, S
   Zhang, XS
   Gao, J
   Fezzaa, K
   Dinfresne, E
   Wang, J
   Xie, XB
   Wang, FK
   Lai, MC
AF Moon, Seoksu
   Zhang, Xusheng
   Gao, Jian
   Fezzaa, Kamel
   Dinfresne, Eric
   Wang, Jin
   Xie, Xingbin
   Wang, Fengkun
   Lai, Ming-Chia
TI MORPHOLOGICAL EXPLORATION OF EMERGING JET FLOWS FROM MULTI-HOLE DIESEL
   INJECTORS AT DIFFERENT NEEDLE LIFTS
SO ATOMIZATION AND SPRAYS
LA English
DT Article
DE multi-hole nozzle; multi-orifice injector; needle lift; liquid fuel jet;
   X-ray phase-contrast imaging
ID VORTEX FLOW; LIQUID-JET; CAVITATION; PRESSURE; DYNAMICS
AB The current study takes a morphological approach to interpret the emerging jet flows from multi-hole diesel injectors. Several types of multi-hole injectors, a six-hole injector and two two-hole injectors with different needle control mechanisms, were used to investigate the emerging jet flows and related flow breakup at different needle lifts. A short X-ray pulse with 150 ps duration was used to visualize the near-field morphologies of the emerging jet flows using an ultrafast X-ray phase-contrast imaging technique. A few X-ray pulses with 68 ns periodicity were also used to analyze the dynamics of the emerging jet flows by tracking the movement of the structures inside the spray. At first, the effects of needle lift on emerging flow pattern and breakup were investigated using a six-hole injector under practical injection conditions. A highly expanding spray was observed at the low needle lifts. The degree of flow expansion was however suppressed with an increase in the needle lift. The higher degree of flow expansion at the low needle lifts promoted the flow breakup and increased the spray deceleration rate with an increase in the axial distance. Then, a detailed morphological study of the emerging flows was performed using two-hole nozzles under low injection pressures to slow down the flow breakup in order to figure out the intrinsic nature of the emerging flows associated with the nozzle internal flow. The phase-contrast images revealed clear morphologies of several branching flows inside the spray having different flowing directions and stretching the spray three-dimensionally that originate from complex nozzle internal flow pattern. The degree of flow expansion associated with the branching flows appeared differently with the needle lift with formation of various flow structures: cone shaped, stretched thin, and cylindrical. At certain needle lifts, the branching flows sometimes formed a couple of microwavelets inside the spray having different instability frequencies, indicating different origins of each flow associated with nozzle internal flow. Increasing ambient gas density did not alter the branching characteristics of the flows significantly, while increasing injection pressure and reducing the fuel viscosity significantly altered the branching flow characteristics.
C1 [Moon, Seoksu] Natl Inst Adv Ind Sci & Technol, Energy Technol Res Inst, Tsukuba, Ibaraki, Japan.
   [Moon, Seoksu; Zhang, Xusheng; Gao, Jian; Fezzaa, Kamel; Dinfresne, Eric; Wang, Jin] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
   [Zhang, Xusheng] Shanghai Maritime Univ, Merchant Marine Coll, Shanghai, Peoples R China.
   [Gao, Jian] Gen Motors Global Res & Dev, Propuls Syst Res Lab, Warren, MI USA.
   [Xie, Xingbin; Wang, Fengkun; Lai, Ming-Chia] Wayne State Univ, Dept Mech Engn, Detroit, MI 48202 USA.
RP Moon, S (reprint author), Natl Inst Adv Ind Sci & Technol, Energy Technol Res Inst, Tsukuba, Ibaraki, Japan.
EM ss.moon@aist.go.jp
FU U.S. Department of Energy (DOE), Office of Science/Basic Energy Science
   and Energy Efficiency and Renewable Energy/Vehicle Technology; Ministry
   of Economy, Industry, and Trade (METI) of Japan as a part of Japan-U.S.
   cooperation project for research and standardization of Clean Energy
   Technologies; DOE in the United States; METI in Japan; Deere Company
FX This work and the use of the APS were supported by U.S. Department of
   Energy (DOE), Office of Science/Basic Energy Science and Energy
   Efficiency and Renewable Energy/Vehicle Technology. This work was also
   partially supported by the Ministry of Economy, Industry, and Trade
   (METI) of Japan as a part of Japan-U.S. cooperation project for research
   and standardization of Clean Energy Technologies. The authors thank the
   DOE in the United States and METI in Japan for financial support, as
   well as Deere & Company, and Dr. Richard Windsor of John Deere, for
   hardware support.
NR 18
TC 7
Z9 7
U1 3
U2 6
PU BEGELL HOUSE INC
PI DANBURY
PA 50 NORTH ST, DANBURY, CT 06810 USA
SN 1044-5110
EI 1936-2684
J9 ATOMIZATION SPRAY
JI Atom. Sprays
PY 2015
VL 25
IS 5
BP 375
EP 396
PG 22
WC Engineering, Multidisciplinary; Engineering, Chemical; Engineering,
   Mechanical; Materials Science, Multidisciplinary; Physics, Applied
SC Engineering; Materials Science; Physics
GA CH3LU
UT WOS:000353933000002
ER

PT J
AU Pickett, LM
   Genzale, CL
   Manin, J
AF Pickett, L. M.
   Genzale, C. L.
   Manin, J.
TI UNCERTAINTY QUANTIFICATION FOR LIQUID PENETRATION OF EVAPORATING SPRAYS
   AT DIESEL-LIKE CONDITIONS
SO ATOMIZATION AND SPRAYS
LA English
DT Article
DE diesel sprays; evaporation; liquid length; extinction; light scatter
ID ENGINE; BEHAVIOR
AB Seeking to quantify the liquid volume fraction at the measured liquid penetration length for more forthright comparison to CFD results, we compared 10 different light-scatter and extinction diagnostics for measurement of the "liquid length" of an evaporating diesel spray. Results show that light-scatter imaging is sensitive to the orientation of the illumination source, producing different maximum intensity locations depending on the optical setup. However, the scattered intensity from different setups can be normalized to provide similar liquid length values if the appropriate reference intensity is known. Light-extinction diagnostics are more quantitative because of a built-in reference light intensity, but can be sensitive to beam-steering effects due to refractive index gradients. The most quantitative diagnostic in this study is a small laser beam with large collection optics to accommodate beam steering. Using a liquid length defined based on 3% of the maximum scatter intensity and the measured optical thickness at this same axial location, we estimate an expected range of liquid volume fraction at this position for the "spray A" conditions of the Engine Combustion Network. Even though there is a possibility that this condition has supercritical mixtures where distinct droplets do not exist, we apply Mie scatter theory with a range of droplet diameters (0.1-10 mu m) to mimic how light may scatter at liquid surfaces where density gradients remain sharp and light effectively scatters as if there were a gas-liquid interface. With a measured liquid path length of 1.4 mm, the upper-bound estimate for the path-length-averaged liquid volume fraction is 0.15%.
C1 [Pickett, L. M.; Manin, J.] Sandia Natl Labs, Livermore, CA 94551 USA.
   [Genzale, C. L.] Georgia Inst Technol, Atlanta, GA 30332 USA.
RP Pickett, LM (reprint author), Sandia Natl Labs, POB 969,MS9053, Livermore, CA 94551 USA.
EM LMPicke@sandia.gov
FU U.S. Department of Energy, Office of Vehicle Technologies; United States
   Department of Energy's National Nuclear Security Administration
   [DE-AC04-94AL85000]
FX Support for this research was provided by the U.S. Department of Energy,
   Office of Vehicle Technologies. The research at Sandia National
   Laboratories was performed at the Combustion Research Facility,
   Livermore, California. Sandia is a multiprogram laboratory operated by
   Sandia Corporation, a Lockheed Martin Company, for the United States
   Department of Energy's National Nuclear Security Administration under
   Contract No. DE-AC04-94AL85000.
NR 32
TC 2
Z9 2
U1 2
U2 7
PU BEGELL HOUSE INC
PI DANBURY
PA 50 NORTH ST, DANBURY, CT 06810 USA
SN 1044-5110
EI 1936-2684
J9 ATOMIZATION SPRAY
JI Atom. Sprays
PY 2015
VL 25
IS 5
BP 425
EP 452
PG 28
WC Engineering, Multidisciplinary; Engineering, Chemical; Engineering,
   Mechanical; Materials Science, Multidisciplinary; Physics, Applied
SC Engineering; Materials Science; Physics
GA CH3LU
UT WOS:000353933000004
ER

PT J
AU Battistoni, M
   Duke, DJ
   Swantek, AB
   Tilocco, FZ
   Powell, CF
   Som, S
AF Battistoni, Michele
   Duke, Daniel J.
   Swantek, Andrew B.
   Tilocco, F. Zak
   Powell, Christopher F.
   Som, Sibendu
TI EFFECTS OF NONCONDENSABLE GAS ON CAVITATING NOZZLES
SO ATOMIZATION AND SPRAYS
LA English
DT Article
DE injector nozzle flow; cavitation; noncondensable gas; mixture model
ID DIESEL INJECTOR NOZZLES; RELAXATION MODEL; FLOW; SIMULATION
AB This paper focuses on the analysis of low-pressure regions inside fuel injector nozzles, where fuel vapor formation (strictly referred to as cavitation, or vaporous cavitation) and expansion of noncondensable gas (also referred to as pseudo cavitation, or gaseous cavitation) can simultaneously occur. Recently, X-ray radiography experiments of a 500 pin diameter cavitating nozzle showed that the presence of dissolved gas in the fuel can cause significant changes in the apparent distribution of projected void fraction. In this article, the effect of dissolved gas on cavitation measurements is investigated in further detail through experimentation and numerical simulations. Test conditions have been selected to have highly cavitating conditions. Tests with a standard gasoline calibration fluid and equivalent degassed fluid are compared and discussed. Numerical simulations have been conducted under the same conditions as the radiography experiments. The primary goal of the study is a quantification of the separate contributions of gas expansion as opposed to actual cavitation to the measurement of total void fraction. The multiphase flow is represented using a mixture model. Phase change is modeled via the homogeneous relaxation model. Particular attention is paid to quantifying the effective amount of noncondensable gas included in the mixture, in order to predict the response of regular and degassed fuels. The presence of dissolved gas in the multiphase flow is taken into account using a compressible fluid model with three distinct components (liquid, vapor, and gas). Issues surrounding estimation of the effective amount of noncondensable gas are discussed. Numerical simulation results match well with the experiments and indicate that when a sufficient quantity of gas is dissolved in the fuel, a void is evident in the central region of the channel that can be attributed to local expansion of noncondensed gas. Conversely, degassed fuel shows only intense cavitation at the nozzle wall, with very little contribution from noncondensed gas.
C1 [Battistoni, Michele; Duke, Daniel J.; Swantek, Andrew B.; Tilocco, F. Zak; Powell, Christopher F.; Som, Sibendu] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA.
   [Battistoni, Michele] Univ Perugia, Dept Engn, I-06100 Perugia, Italy.
RP Battistoni, M (reprint author), Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM michele.battistoni@unipg.it
RI Battistoni, Michele/M-9194-2014
OI Battistoni, Michele/0000-0001-6807-9657
FU U.S. Department of Energy Office of Science laboratory
   [DE-AC02-06CH11357]; DOE's Office of Vehicle Technologies, Office of
   Energy Efficiency and Renewable 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. This research was funded by
   DOE's Office of Vehicle Technologies, Office of Energy Efficiency and
   Renewable Energy under Contract No. DE-AC02-06CH11357. The authors thank
   Gurpreet Singh, program manager at DOE, for his support. We gratefully
   acknowledge the computing resources provided on "Fusion," a 3000-core
   computing cluster operated by the Laboratory Computing Resource Center
   at Argonne National Laboratory. We also acknowledge Eric Pomraning and
   Shaoping Quan at Convergent Science Inc. for providing support with the
   code and for many helpful discussions.
NR 48
TC 13
Z9 13
U1 1
U2 10
PU BEGELL HOUSE INC
PI DANBURY
PA 50 NORTH ST, DANBURY, CT 06810 USA
SN 1044-5110
EI 1936-2684
J9 ATOMIZATION SPRAY
JI Atom. Sprays
PY 2015
VL 25
IS 6
BP 453
EP 483
PG 31
WC Engineering, Multidisciplinary; Engineering, Chemical; Engineering,
   Mechanical; Materials Science, Multidisciplinary; Physics, Applied
SC Engineering; Materials Science; Physics
GA CH3LV
UT WOS:000353933100002
ER

PT J
AU Ballantyne, AP
   Andres, R
   Houghton, R
   Stocker, BD
   Wanninkhof, R
   Anderegg, W
   Cooper, LA
   DeGrandpre, M
   Tans, PP
   Miller, JB
   Alden, C
   White, JWC
AF Ballantyne, A. P.
   Andres, R.
   Houghton, R.
   Stocker, B. D.
   Wanninkhof, R.
   Anderegg, W.
   Cooper, L. A.
   DeGrandpre, M.
   Tans, P. P.
   Miller, J. B.
   Alden, C.
   White, J. W. C.
TI Audit of the global carbon budget: estimate errors and their impact on
   uptake uncertainty
SO BIOGEOSCIENCES
LA English
DT Article
ID LAND-COVER CHANGE; NET PRIMARY PRODUCTION; ATMOSPHERIC CO2; INTERANNUAL
   VARIABILITY; SAMPLING-NETWORK; SOUTHERN-OCEAN; DIOXIDE; EMISSIONS;
   CYCLE; CLIMATE
AB Over the last 5 decades monitoring systems have been developed to detect changes in the accumulation of carbon (C) in the atmosphere and ocean; however, our ability to detect changes in the behavior of the global C cycle is still hindered by measurement and estimate errors. Here we present a rigorous and flexible framework for assessing the temporal and spatial components of estimate errors and their impact on uncertainty in net C uptake by the biosphere. We present a novel approach for incorporating temporally correlated random error into the error structure of emission estimates. Based on this approach, we conclude that the 2 sigma uncertainties of the atmospheric growth rate have decreased from 1.2 Pg C yr(-1) in the 1960s to 0.3 Pg C yr(-1) in the 2000s due to an expansion of the atmospheric observation network. The 2 sigma uncertainties in fossil fuel emissions have increased from 0.3 Pg C yr(-1) in the 1960s to almost 1.0 Pg C yr(-1) during the 2000s due to differences in national reporting errors and differences in energy inventories. Lastly, while land use emissions have remained fairly constant, their errors still remain high and thus their global C uptake uncertainty is not trivial. Currently, the absolute errors in fossil fuel emissions rival the total emissions from land use, highlighting the extent to which fossil fuels dominate the global C budget. Because errors in the atmospheric growth rate have decreased faster than errors in total emissions have increased, a similar to 20% reduction in the overall uncertainty of net C global uptake has occurred. Given all the major sources of error in the global C budget that we could identify, we are 93% confident that terrestrial C uptake has increased and 97% confident that ocean C uptake has increased over the last 5 decades. Thus, it is clear that arguably one of the most vital ecosystem services currently provided by the biosphere is the continued removal of approximately half of atmospheric CO2 emissions from the atmosphere, although there are certain environmental costs associated with this service, such as the acidification of ocean waters.
C1 [Ballantyne, A. P.; Cooper, L. A.; DeGrandpre, M.] Univ Montana, Missoula, MT 59812 USA.
   [Andres, R.] Oak Ridge Natl Lab, Carbon Dioxide Informat Anal Ctr, Oak Ridge, TN USA.
   [Houghton, R.] Woods Hole Res Ctr, Falmouth, MA USA.
   [Stocker, B. D.] Univ London Imperial Coll Sci Technol & Med, London, England.
   [Wanninkhof, R.] NOAA, Atlantic Oceanog & Meteorol Lab, Miami, FL 33149 USA.
   [Anderegg, W.] Princeton Univ, Princeton Environm Inst, Princeton, NJ 08544 USA.
   [Tans, P. P.; Miller, J. B.] NOAA, Earth Syst Res Lab, Boulder, CO USA.
   [Alden, C.] Stanford Univ, Palo Alto, CA 94304 USA.
   [White, J. W. C.] Univ Colorado, Boulder, CO 80309 USA.
RP Ballantyne, AP (reprint author), Univ Montana, Missoula, MT 59812 USA.
EM ashley.ballantyne@umontana.edu
RI White, James/A-7845-2009; Stocker, Benjamin/K-3194-2015; 
OI White, James/0000-0001-6041-4684; Stocker, Benjamin/0000-0003-2697-9096;
   ALDEN, CAROLINE/0000-0002-5249-7800; ANDRES, ROBERT/0000-0001-8781-4979
FU NSF; NRC
FX This research was supported by grants from NSF and NRC to A. P.
   Ballantyne. This work would not have been possible without the
   continuous atmospheric sampling efforts of dozens of volunteer
   scientists from around the world and careful measurements by researchers
   at NOAA ESRL. We would also like to thank Gregg Marland, Glen Peters,
   and one anonymous reviewer, as well as students in the Emerging Topics
   in Ecosystem Science seminar at the University of Montana for helpful
   feedback.
NR 69
TC 12
Z9 12
U1 7
U2 37
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 8
BP 2565
EP 2584
DI 10.5194/bg-12-2565-2015
PG 20
WC Ecology; Geosciences, Multidisciplinary
SC Environmental Sciences & Ecology; Geology
GA CH2FG
UT WOS:000353840500019
ER

PT S
AU Baba, JS
   Koju, V
   John, D
AF Baba, J. S.
   Koju, V.
   John, D.
BE Wax, A
   Backman, V
TI Monte Carlo based investigation of Berry phase for depth resolved
   characterization of biomedical scattering samples
SO BIOMEDICAL APPLICATIONS OF LIGHT SCATTERING IX
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Biomedical Applications of Light Scattering IX
CY FEB 07-08, 2015
CL San Francisco, CA
SP SPIE
DE Berry phase; geometric phase; polarization sensitive Monte Carlo; depth
   resolved imaging of scattering samples; modeling anisotropic scatter;
   optical imaging; Polarimetry; backscattered Mueller matrix
ID BACKSCATTERED POLARIZATION PATTERNS; ANGULAR-MOMENTUM; LIGHT TRANSPORT;
   MUELLER MATRIX; MEDIA; PROGRAMS
AB The propagation of light in turbid media is an active area of research with relevance to numerous investigational fields, e.g., biomedical diagnostics and therapeutics. The statistical random-walk nature of photon propagation through turbid media is ideal for computational based modeling and simulation. Ready access to super computing resources provide a means for attaining brute force solutions to stochastic light-matter interactions entailing scattering by facilitating timely propagation of sufficient (>10(7)) photons while tracking characteristic parameters based on the incorporated physics of the problem. One such model that works well for isotropic but fails for anisotropic scatter, which is the case for many biomedical sample scattering problems, is the diffusion approximation. In this report, we address this by utilizing Berry phase (BP) evolution as a means for capturing anisotropic scattering characteristics of samples in the preceding depth where the diffusion approximation fails. We extend the polarization sensitive Monte Carlo method of Ramella-Roman, et al., 1 to include the computationally intensive tracking of photon trajectory in addition to polarization state at every scattering event. To speed-up the computations, which entail the appropriate rotations of reference frames, the code was parallelized using OpenMP. The results presented reveal that BP is strongly correlated to the photon penetration depth, thus potentiating the possibility of polarimetric depth resolved characterization of highly scattering samples, e.g., biological tissues.
C1 [Baba, J. S.] Oak Ridge Natl Lab, Elect & Elect Syst Res Div, Oak Ridge, TN 37831 USA.
   [Baba, J. S.] Univ Tennessee, Inst Biomed Engn iBME, Knoxville, TN 37996 USA.
   [Koju, V.; John, D.] Univ Tennessee, Joint Inst Computat Sci, Knoxville, TN 37996 USA.
   [Koju, V.; John, D.] Univ Tennessee, Oak Ridge Natl Lab, Natl Inst Computat Sci, Oak Ridge, TN 37831 USA.
   [Koju, V.; John, D.] Middle Tennessee State Univ, Coll Basic & Appl Sci, Computat Sci Program, Murfreesboro, TN 37132 USA.
RP Baba, JS (reprint author), Oak Ridge Natl Lab, Elect & Elect Syst Res Div, 1 Bethel Valley Rd,POB 2008,MS 6006, Oak Ridge, TN 37831 USA.
EM babajs@ornl.gov
RI Backman, Vadim/B-6689-2009
NR 15
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 978-1-62841-423-3
J9 PROC SPIE
PY 2015
VL 9333
AR 93330O
DI 10.1117/12.2083421
PG 7
WC Engineering, Biomedical; Optics
SC Engineering; Optics
GA BC6FC
UT WOS:000353889300006
ER

PT J
AU Zhang, TY
   Yang, MJ
   Benson, EE
   Li, ZJ
   van de Lagemaat, J
   Luther, JM
   Yan, YF
   Zhu, K
   Zhao, YX
AF Zhang, Taiyang
   Yang, Mengjin
   Benson, Eric E.
   Li, Zijian
   van de Lagemaat, Jao
   Luther, Joseph M.
   Yan, Yanfa
   Zhu, Kai
   Zhao, Yixin
TI A facile solvothermal growth of single crystal mixed halide perovskite
   CH3NH3Pb(Br1-xClx)(3)
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID SENSITIZED SOLAR-CELLS; SEQUENTIAL DEPOSITION; LEAD HALIDES; EFFICIENT;
   TEMPERATURE
AB We demonstrate a facile synthetic approach for preparing mixed halide perovskite CH3NH3Pb(Br1-xClx)(3) single crystals by the solvothermal growth of stoichiometric PbBr2 and [(1 - y)CH3NH3Br + yCH(3)NH(3)Cl] DMF precursor solutions. The band gap of CH3NH3Pb(Br1-xClx)(3) single crystals increased and the unit cell dimensions decreased with an increase in Cl content x, consistent with previous theoretical predictions. Interestingly, the Cl/Br ratio in the CH3NH3Pb(Br1-xClx)(3) single crystals is larger than that of the precursor solution, suggesting an unusual crystal growth mechanism.
C1 [Zhang, Taiyang; Zhao, Yixin] Shanghai Jiao Tong Univ, Sch Environm Sci & Engn, Shanghai 200240, Peoples R China.
   [Yang, Mengjin; Benson, Eric E.; van de Lagemaat, Jao; Luther, Joseph M.; Zhu, Kai] Natl Renewable Energy Lab, Chem & Nanosci Ctr, Golden, CO 80401 USA.
   [Li, Zijian] Shanghai Jiao Tong Univ, Sch Chem & Chem Engn, Shanghai 200240, Peoples R China.
   [Yan, Yanfa] Univ Toledo, Dept Phys & Astron, Toledo, OH 43606 USA.
   [Yan, Yanfa] Univ Toledo, Ctr Photovolta Innovat & Commercializat, Toledo, OH 43606 USA.
RP Zhu, K (reprint author), Natl Renewable Energy Lab, Chem & Nanosci Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA.
EM Kai.Zhu@nrel.gov; yixin.zhao@sjtu.edu.cn
RI Zhao, Yixin/D-2949-2012; van de Lagemaat, Jao/J-9431-2012; Zhang,
   Taiyang/C-7682-2017
OI Zhang, Taiyang/0000-0003-4012-2785
FU NSFC [51372151, 21303103]; U.S. Department of Energy (DOE)
   [DE-FOA-0000990, DE-AC36-08-GO28308]
FX TZ and YZ are thankful for the support from the NSFC (Grant 51372151 and
   21303103). MY, JML, and KZ acknowledge the support by the U.S.
   Department of Energy (DOE) SunShot Initiative under the Next Generation
   Photovoltaics 3 program (DE-FOA-0000990). EEB and JvdL acknowledge the
   support on the single crystal diffraction data analysis by the Division
   of Chemical Sciences, Geosciences, and Biosciences, Office of Basic
   Energy Sciences (DOE). The work at the National Renewable Energy
   Laboratory is supported by the U.S. Department of Energy under Contract
   No. DE-AC36-08-GO28308.
NR 31
TC 33
Z9 33
U1 18
U2 117
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 37
BP 7820
EP 7823
DI 10.1039/c5cc01835h
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CG9MI
UT WOS:000353639300010
PM 25853846
ER

PT J
AU Darmon, JM
   Kumar, N
   Hulley, EB
   Weiss, CJ
   Raugei, S
   Bullock, RM
   Helm, ML
AF Darmon, Jonathan M.
   Kumar, Neeraj
   Hulley, Elliott B.
   Weiss, Charles J.
   Raugei, Simone
   Bullock, R. Morris
   Helm, Monte L.
TI Increasing the rate of hydrogen oxidation without increasing the
   overpotential: a bio-inspired iron molecular electrocatalyst with an
   outer coordination sphere proton relay
SO CHEMICAL SCIENCE
LA English
DT Article
ID ACTIVE-SITE; ENERGY; ACETONITRILE; COMPLEXES; CATALYSTS; H-2; ELECTRON;
   ELEMENTS; SOLVENT; MODEL
AB Oxidation of hydrogen (H-2) to protons and electrons for energy production in fuel cells is currently catalyzed by platinum, but its low abundance and high cost present drawbacks to widespread adoption. Precisely controlled proton removal from the active site is critical in hydrogenase enzymes in nature that catalyze H-2 oxidation using earth-abundant metals (iron and nickel). Here we report a synthetic iron complex, (Cp-C5F4N) Fe((PNPEt)-N-Et-P-(CH2)3NMe2)(Cl), that serves as a precatalyst for the oxidation of H-2, with turnover frequencies of 290 s(-1) in fluorobenzene, under 1 atm of H-2 using 1,4- diazabicyclo [2.2.2] octane (DABCO) as the exogenous base. The inclusion of a properly tuned outer coordination sphere proton relay results in a cooperative effect between the primary, secondary and outer coordination spheres for moving protons, increasing the rate of H-2 oxidation without increasing the overpotential when compared with the analogous complex featuring a single pendant base. This finding emphasizes the key role of pendant amines in mimicking the functionality of the proton pathway in the hydrogenase enzymes.
C1 [Darmon, Jonathan M.; Kumar, Neeraj; Hulley, Elliott B.; Weiss, Charles J.; Raugei, Simone; Bullock, R. Morris; Helm, Monte L.] Pacific NW Natl Lab, Ctr Mol Electrocatalysis, Div Phys Sci, Richland, WA 99352 USA.
RP Helm, ML (reprint author), Pacific NW Natl Lab, Ctr Mol Electrocatalysis, Div Phys Sci, POB 999,K2-57, Richland, WA 99352 USA.
EM monte.helm@pnnl.gov
RI Kumar, Neeraj/M-3279-2015; Bullock, R. Morris/L-6802-2016; 
OI Kumar, Neeraj/0000-0001-6713-2129; Bullock, R.
   Morris/0000-0001-6306-4851; Helm, Monte/0000-0003-4728-8833
FU Center for Molecular Electrocatalysis, an Energy Frontier Research
   Center - U.S. Department of Energy, Office of Science, Office of Basic
   Energy Sciences
FX This research was supported as part of the Center for Molecular
   Electrocatalysis, an Energy Frontier Research Center funded by the U.S.
   Department of Energy, Office of Science, Office of Basic Energy
   Sciences. Pacific Northwest National Laboratory is operated by Battelle
   for the U.S. Department of Energy.
NR 45
TC 14
Z9 14
U1 6
U2 28
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 5
BP 2737
EP 2745
DI 10.1039/c5sc00398a
PG 9
WC Chemistry, Multidisciplinary
SC Chemistry
GA CG4AT
UT WOS:000353223100007
ER

PT J
AU Hill, CH
   Viuff, AH
   Spratley, SJ
   Salamone, S
   Christensen, SH
   Read, RJ
   Moriarty, NW
   Jensen, HH
   Deane, JE
AF Hill, Chris H.
   Viuff, Agnete H.
   Spratley, Samantha J.
   Salamone, Stephane
   Christensen, Stig H.
   Read, Randy J.
   Moriarty, Nigel W.
   Jensen, Henrik H.
   Deane, Janet E.
TI Azasugar inhibitors as pharmacological chaperones for Krabbe disease
SO CHEMICAL SCIENCE
LA English
DT Article
ID GLOBOID-CELL LEUKODYSTROPHY; ENZYME REPLACEMENT THERAPY; LYSOSOMAL
   STORAGE DISEASES; ACID BETA-GLUCOSIDASE; GALC GENE; GAUCHER-DISEASE;
   MOLECULAR HETEROGENEITY; ALPHA-GALACTOSIDASE; JAPANESE PATIENTS; IN-VIVO
AB Krabbe disease is a devastating neurodegenerative disorder characterized by rapid demyelination of nerve fibers. This disease is caused by defects in the lysosomal enzyme beta-galactocerebrosidase (GALC), which hydrolyzes the terminal galactose from glycosphingolipids. These lipids are essential components of eukaryotic cell membranes: substrates of GALC include galactocerebroside, the primary lipid component of myelin, and psychosine, a cytotoxic metabolite. Mutations of GALC that cause misfolding of the protein may be responsive to pharmacological chaperone therapy (PCT), whereby small molecules are used to stabilize these mutant proteins, thus correcting trafficking defects and increasing residual catabolic activity in cells. Here we describe a new approach for the synthesis of galacto-configured azasugars and the characterization of their interaction with GALC using biophysical, biochemical and crystallographic methods. We identify that the global stabilization of GALC conferred by azasugar derivatives, measured by fluorescence-based thermal shift assays, is directly related to their binding affinity, measured by enzyme inhibition. X-ray crystal structures of these molecules bound in the GALC active site reveal which residues participate in stabilizing interactions, show how potency is achieved and illustrate the penalties of aza/iminosugar ring distortion. The structure-activity relationships described here identify the key physical properties required of pharmacological chaperones for Krabbe disease and highlight the potential of azasugars as stabilizing agents for future enzyme replacement therapies. This work lays the foundation for new drug-based treatments of Krabbe disease.
C1 [Hill, Chris H.; Spratley, Samantha J.; Read, Randy J.; Deane, Janet E.] Univ Cambridge, Cambridge Inst Med Res, Dept Haematol, Cambridge CB2 0XY, England.
   [Viuff, Agnete H.; Salamone, Stephane; Christensen, Stig H.; Jensen, Henrik H.] Aarhus Univ, Dept Chem, DK-8000 Aarhus C, Denmark.
   [Moriarty, Nigel W.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
RP Jensen, HH (reprint author), Aarhus Univ, Dept Chem, Langelandsgade 140, DK-8000 Aarhus C, Denmark.
EM hhj@chem.au.dk
RI Read, Randy/L-1418-2013; 
OI Read, Randy/0000-0001-8273-0047; Deane, Janet/0000-0002-4863-0330
FU Wellcome Trust; MRC; Royal Society [UF100371]; Wellcome Trust Principal
   Research Fellowship [082961/Z/07/Z]; Lundbeck Foundation; Wellcome Trust
   Strategic Award [100140]
FX We thank Stephen Graham for helpful discussions. We acknowledge Diamond
   Light Source for time on beamline I04-1 and I02 under proposal MX8547.
   C.H.H. is funded by a Wellcome Trust PhD studentship; S.J.S. is funded
   by an MRC PhD studentship; and J.E.D. is supported by a Royal Society
   University Research Fellowship (UF100371). R.J.R. is funded by a
   Wellcome Trust Principal Research Fellowship (Grant 082961/Z/07/Z). We
   are also grateful for funding from The Lundbeck Foundation to A.H.V,
   S.S. and H. H. J. The Cambridge Institute for Medical Research is
   supported by Wellcome Trust Strategic Award 100140.
NR 85
TC 12
Z9 12
U1 2
U2 27
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 5
BP 3075
EP 3086
DI 10.1039/c5sc00754b
PG 12
WC Chemistry, Multidisciplinary
SC Chemistry
GA CG4AT
UT WOS:000353223100051
PM 26029356
ER

PT J
AU He, B
   Dai, J
   Zherebetskyy, D
   Chen, TL
   Zhang, BA
   Teat, SJ
   Zhang, QC
   Wang, LW
   Liu, Y
AF He, Bo
   Dai, Jing
   Zherebetskyy, Danylo
   Chen, Teresa L.
   Zhang, Benjamin A.
   Teat, Simon J.
   Zhang, Qichun
   Wang, Linwang
   Liu, Yi
TI A divergent route to core- and peripherally functionalized
   diazacoronenes that act as colorimetric and fluorescence proton sensors
SO CHEMICAL SCIENCE
LA English
DT Article
ID POLYCYCLIC AROMATIC-HYDROCARBONS; DISCOTIC LIQUID-CRYSTALS;
   PI-CONJUGATED SYSTEMS; ORGANIC SEMICONDUCTORS; PHOTOVOLTAIC DEVICES;
   SELF-ORGANIZATION; SOLAR-CELLS; ELECTRONICS; PLANAR; FAMILY
AB Combining core annulation and peripheral group modification, we have demonstrated a divergent synthesis of a family of highly functionalized coronene derivatives from a readily accessible dichlorodiazaperylene intermediate. Various reactions, such as aromatic nucleophilic substitution, Kumada coupling and Suzuki coupling proceed effectively on alpha-positions of the pyridine sites, giving rise to alkoxy, thioalkyl, alkyl or aryl substituted polycyclic aromatic hydrocarbons. In addition to peripheral group modulation, the aromatic core structures can be altered by annulation with thiophene or benzene ring systems. Corresponding single crystal X-ray diffraction and optical studies indicate that the heteroatom linkages not only impact the solid state packing, but also significantly influence the optoelectronic properties. Moreover, these azacoronene derivatives display significant acid-induced spectroscopic changes, suggesting their great potential as colorimetric and fluorescence proton sensors.
C1 [He, Bo; Chen, Teresa L.; Zhang, Benjamin A.; Liu, Yi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
   [Dai, Jing] Zhejiang Univ, Dept Chem, Hangzhou 310027, Zhejiang, Peoples R China.
   [Zherebetskyy, Danylo; Wang, Linwang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
   [Teat, Simon J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
   [Zhang, Qichun] Nanyang Technol Univ, Sch Mat Sci & Engn, Singapore 639798, Singapore.
RP Liu, Y (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
EM yliu@lbl.gov
RI zhang, qichun/A-2253-2011; Liu, yi/A-3384-2008; He, Bo/B-7478-2015;
   Zhang, Benjamin/P-7571-2015; Foundry, Molecular/G-9968-2014
OI Liu, yi/0000-0002-3954-6102; He, Bo/0000-0003-1444-4625; Zhang,
   Benjamin/0000-0001-8840-367X; 
FU Self-Assembly of Organic/Inorganic Nanocomposite Materials program;
   Office of Science, Office of Basic Energy Sciences, of the U.S.
   Department of Energy [DE-AC02-05CH11231]
FX This work was supported by Self-Assembly of Organic/Inorganic
   Nanocomposite Materials program (B. H., D. Z., L.-W. W., and Y. L.), and
   was performed at the Molecular Foundry, with the X-ray experiment
   conducted at the Advanced Light Source (ALS), Lawrence Berkeley National
   Laboratory, all 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 54
TC 19
Z9 19
U1 4
U2 27
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 5
BP 3180
EP 3186
DI 10.1039/c5sc00304k
PG 7
WC Chemistry, Multidisciplinary
SC Chemistry
GA CG4AT
UT WOS:000353223100063
ER

PT J
AU Liu, H
   Zhang, CM
   Su, ZY
   Wang, K
   Deng, K
AF Liu, Hui
   Zhang, Cai-Ming
   Su, Zhi-Yuan
   Wang, Kai
   Deng, Kai
TI Research on a Pulmonary Nodule Segmentation Method Combining Fast
   Self-Adaptive FCM and Classification
SO COMPUTATIONAL AND MATHEMATICAL METHODS IN MEDICINE
LA English
DT Article
ID C-MEANS ALGORITHM; IMAGE SEGMENTATION; LUNG NODULES; INFORMATION
AB The key problem of computer-aided diagnosis (CAD) of lung cancer is to segment pathologically changed tissues fast and accurately. As pulmonary nodules are potential manifestation of lung cancer, we propose a fast and self-adaptive pulmonary nodules segmentation method based on a combination of FCM clustering and classification learning. The enhanced spatial function considers contributions to fuzzy membership from both the grayscale similarity between central pixels and single neighboring pixels and the spatial similarity between central pixels and neighborhood and improves effectively the convergence rate and self-adaptivity of the algorithm. Experimental results show that the proposed method can achieve more accurate segmentation of vascular adhesion, pleural adhesion, and ground glass opacity (GGO) pulmonary nodules than other typical algorithms.
C1 [Liu, Hui; Zhang, Cai-Ming; Su, Zhi-Yuan] Shandong Univ Finance & Econ, Sch Comp Sci & Technol, Jinan 250014, Peoples R China.
   [Liu, Hui; Zhang, Cai-Ming; Su, Zhi-Yuan] Digital Media Technol Key Lab Shandong Prov, Jinan 250014, Peoples R China.
   [Wang, Kai] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
   [Deng, Kai] Shandong Prov Qianfoshan Hosp, Resp Dept, Jinan 250014, Peoples R China.
RP Liu, H (reprint author), Shandong Univ Finance & Econ, Sch Comp Sci & Technol, Jinan 250014, Peoples R China.
EM liuh_lh@126.com
NR 23
TC 1
Z9 1
U1 4
U2 9
PU HINDAWI PUBLISHING CORP
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 1748-670X
EI 1748-6718
J9 COMPUT MATH METHOD M
JI Comput. Math. Method Med.
PY 2015
AR 185726
DI 10.1155/2015/185726
PG 14
WC Mathematical & Computational Biology
SC Mathematical & Computational Biology
GA CH1KK
UT WOS:000353780100001
ER

PT J
AU Wu, H
   Tang, WS
   Zhou, W
   Stavila, V
   Rush, JJ
   Udovic, TJ
AF Wu, Hui
   Tang, Wan Si
   Zhou, Wei
   Stavila, Vitalie
   Rush, John J.
   Udovic, Terrence J.
TI The structure of monoclinic Na2B10H10: a combined diffraction,
   spectroscopy, and theoretical approach
SO CRYSTENGCOMM
LA English
DT Article
ID SODIUM; NA; SCATTERING; NA2B12H12; BATTERIES; CRYSTAL; NUCLEAR; RB
AB Neutron powder diffraction measurements of a specially synthesized (Na2B10D10)-B-11 compound, buttressed by comparative measurements and calculations of vibrational dynamics, have led to an improved, Rietveld-refined, structural model for its low-temperature monoclinic phase. The detailed atomic arrangements and phases for this compound are important for an understanding of its potential roles for fast-ion-battery and hydrogen-storage applications. A comparison of the calculated phonon densities of states (PDOSs) based on density functional theory for both the previously published structure and our new modified structure show that the PDOS of the latter is in noticeably better agreement with that experimentally observed by neutron vibrational spectroscopy. Moreover, this improved structure is predicted to have a higher stability and exhibits more reasonable separations between all neighboring sodium cations and decahydro-closo-decaborate anions. These results demonstrate the effectiveness of combining first-principles computational methods and neutron-based structural and spectroscopic techniques for determining crystal structures for such complex hydrogenous materials.
C1 [Wu, Hui; Tang, Wan Si; Zhou, Wei; Rush, John J.; Udovic, Terrence J.] Natl Inst Stand & Technol, Ctr Neutron Res, Gaithersburg, MD 20899 USA.
   [Wu, Hui; Tang, Wan Si; Zhou, Wei; Rush, John J.] Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA.
   [Stavila, Vitalie] Sandia Natl Labs, Energy Nanomat, Livermore, CA 94551 USA.
RP Wu, H (reprint author), Natl Inst Stand & Technol, Ctr Neutron Res, Gaithersburg, MD 20899 USA.
EM hui.wu@nist.gov; udovic@nist.gov
RI Wu, Hui/C-6505-2008; Zhou, Wei/C-6504-2008
OI Wu, Hui/0000-0003-0296-5204; Zhou, Wei/0000-0002-5461-3617
FU US Department of Energy (DOE) Office of Energy Efficiency and Renewable
   Energy [DE-EE0002978]; US DOE [DE-AC02-06CH11357]
FX This work was partially supported by the US Department of Energy (DOE)
   Office of Energy Efficiency and Renewable Energy under grant no.
   DE-EE0002978. Use of the Advanced Photon Source, an Office of Science
   User Facility operated for the US DOE Office of Science by Argonne
   National Laboratory, was supported by the US DOE under contract no.
   DE-AC02-06CH11357. The authors thank Drs. M. R. Hudson and C. M. Brown
   for their assistance in providing the synchrotron XRPD measurements.
NR 20
TC 8
Z9 8
U1 3
U2 12
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 18
BP 3533
EP 3540
DI 10.1039/c5ce00369e
PG 8
WC Chemistry, Multidisciplinary; Crystallography
SC Chemistry; Crystallography
GA CG9MW
UT WOS:000353640900018
ER

PT S
AU Efimov, A
AF Efimov, Anatoly
BE Hemmati, H
   Boroson, DM
TI Scintillations of a partially coherent beam in a laboratory turbulence:
   experiment and comparison to theory
SO FREE-SPACE LASER COMMUNICATION AND ATMOSPHERIC PROPAGATION XXVII
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Free-Space Laser Communication and Atmospheric Propagation
   XXVII
CY FEB 08-09, 2015
CL San Francisco, CA
SP SPIE
DE Scintillations; Atmospheric turbulence; Free-Space Optical
   Communication; Partially coherent beam; Multimode fiber
ID ATMOSPHERIC-TURBULENCE; PROPAGATION
AB A partially coherent beam generated by coupling the output of a superluminescent diode to a multimode optical fiber is propagated through a stationary laboratory turbulence. Statistical quantities are measured as a function of propagation distance and coherence radius of the beam and are compared to existing theories in the regime of weak fluctuations.
C1 Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Efimov, A (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA.
EM efimov@lanl.gov
OI Efimov, Anatoly/0000-0002-5559-4147
NR 19
TC 0
Z9 0
U1 2
U2 5
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-444-8
J9 PROC SPIE
PY 2015
VL 9354
AR 935404
DI 10.1117/12.2079473
PG 6
WC Engineering, Electrical & Electronic; Optics; Physics, Applied
SC Engineering; Optics; Physics
GA BC6AR
UT WOS:000353710100002
ER

PT S
AU Lamoureux, L
   Adams, P
   Banisadr, A
   Stromberg, Z
   Graves, S
   Montano, G
   Moxley, R
   Mukundan, H
AF Lamoureux, Loreen
   Adams, Peter
   Banisadr, Afsheen
   Stromberg, Zachary
   Graves, Steven
   Montano, Gabriel
   Moxley, Rodney
   Mukundan, Harshini
BE Miller, BL
   Fauchet, PM
   Cunningham, BT
TI An optical biosensor for detection of pathogen biomarkers from Shiga
   toxin-producing Escherichia coli in ground beef samples
SO FRONTIERS IN BIOLOGICAL DETECTION: FROM NANOSENSORS TO SYSTEMS VII
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Frontiers in Biological Detection - From Nanosensors to
   Systems VII
CY FEB 07, 2015
CL San Francisco, CA
SP SPIE
DE Shiga toxin-producing Escherichia coli (STEC); lipopolysaccharides
   (LPS); planar optical waveguide biosensor; membrane insertion assays;
   amphiphilic pathogen biomarkers
ID FOODBORNE ILLNESS
AB Shiga toxin-producing Escherichia coli (STEC) poses a serious threat to human health through the consumption of contaminated food products, particularly beef and produce. Early detection in the food chain, and discrimination from other non-pathogenic Escherichia coli (E. coli), is critical to preventing human outbreaks, and meeting current agricultural screening standards. These pathogens often present in low concentrations in contaminated samples, making discriminatory detection difficult without the use of costly, time-consuming methods (e.g. culture). Using multiple signal transduction schemes (including novel optical methods designed for amphiphiles), specific recognition antibodies, and a waveguide-based optical biosensor developed at Los Alamos National Laboratory, we have developed ultrasensitive detection methods for lipopolysaccharides (LPS), and protein biomarkers (Shiga toxin) of STEC in complex samples (e.g. beef lysates). Waveguides functionalized with phospholipid bilayers were used to pull down amphiphilic LPS, using methods (membrane insertion) developed by our team. The assay format exploits the amphiphilic biochemistry of lipoglycans, and allows for rapid, sensitive detection with a single fluorescent reporter. We have used a combination of biophysical methods (atomic force and fluorescence microscopy) to characterize the interaction of amphiphiles with lipid bilayers, to efficiently design these assays. Sandwich immunoassays were used for detection of protein toxins. Biomarkers were spiked into homogenated ground beef samples to determine performance and limit of detection. Future work will focus on the development of discriminatory antibodies for STEC serotypes, and using quantum dots as the fluorescence reporter to enable multiplex screening of biomarkers.
C1 [Lamoureux, Loreen; Graves, Steven] Univ New Mexico, Ctr Biomed Engn, Albuquerque, NM 87131 USA.
   [Lamoureux, Loreen; Banisadr, Afsheen; Mukundan, Harshini] Los Alamos Natl Lab, Phys Chem & Appl Spect, Los Alamos, NM 87545 USA.
   [Adams, Peter; Stromberg, Zachary; Montano, Gabriel] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA.
   [Lamoureux, Loreen; Mukundan, Harshini] New Mexico Consortium, Los Alamos, NM USA.
   [Moxley, Rodney] Univ Nebraska, Sch Vet Med & Biomed Sci, Lincoln, NE 68583 USA.
RP Lamoureux, L (reprint author), Univ New Mexico, Ctr Biomed Engn, Albuquerque, NM 87131 USA.
OI Adams, Peter/0000-0002-3940-8770; Moxley, Rodney/0000-0002-5377-7716;
   Stromberg, Loreen/0000-0003-1715-1211
NR 16
TC 1
Z9 1
U1 0
U2 14
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-400-4
J9 PROC SPIE
PY 2015
VL 9310
AR 931004
DI 10.1117/12.2079658
PG 8
WC Nanoscience & Nanotechnology; Optics; Radiology, Nuclear Medicine &
   Medical Imaging
SC Science & Technology - Other Topics; Optics; Radiology, Nuclear Medicine
   & Medical Imaging
GA BC5XS
UT WOS:000353630600002
ER

PT J
AU Sherrard, RM
   Carriker, NE
   Greeley, MS
AF Sherrard, Rick M.
   Carriker, Neil E.
   Greeley, Mark S., Jr.
TI How Toxic Is Coal Ash? A Laboratory Toxicity Case Study
SO INTEGRATED ENVIRONMENTAL ASSESSMENT AND MANAGEMENT
LA English
DT Article
DE Coal combustion residuals; Kingston ash spill; Toxicity testing
ID AMPHIPOD HYALELLA-AZTECA; FLY-ASH; TIME BOMB; FATHEAD MINNOW; SELENIUM;
   FISH; POPULATIONS; EFFLUENTS; SEDIMENT; RECOVERY
AB Under a consent agreement among the Environmental Protection Agency (EPA) and proponents both for and against stricter regulation, EPA is to issue a new coal ash disposal rule by the end of 2014. Laboratory toxicity investigations often yield conservative estimates of toxicity because many standard test species are more sensitive than resident species, thus could provide information useful to the rule-making. However, few laboratory studies of coal ash toxicity are available; most studies reported in the literature are based solely on field investigations. This brief communication describes a broad range of toxicity studies conducted for the Tennessee Valley Authority (TVA) Kingston ash spill, results of which help provide additional perspective on the toxicity of coal ash. Integr Environ Assess Manag 2015;11:5-9. (c) 2014 SETAC
C1 [Sherrard, Rick M.] Tennessee Valley Author, Chattanooga, TN 37402 USA.
   [Carriker, Neil E.] Kingston Ash Recovery Project, Harriman, TN USA.
   [Greeley, Mark S., Jr.] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA.
RP Sherrard, RM (reprint author), Tennessee Valley Author, Chattanooga, TN 37402 USA.
EM rmsherrard@tva.gov
RI Greeley, Mark/D-2330-2016
OI Greeley, Mark/0000-0002-6088-5942
NR 37
TC 3
Z9 3
U1 6
U2 20
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1551-3777
EI 1551-3793
J9 INTEGR ENVIRON ASSES
JI Integr. Environ. Assess. Manag.
PD JAN
PY 2015
VL 11
IS 1
BP 5
EP 9
DI 10.1002/ieam.1587
PG 5
WC Environmental Sciences; Toxicology
SC Environmental Sciences & Ecology; Toxicology
GA CG8LN
UT WOS:000353559300003
PM 25348557
ER

PT J
AU Rigg, DK
   Wacksman, MN
   Iannuzzi, J
   Baker, TF
   Adams, M
   Greeley, MS
AF Rigg, David K.
   Wacksman, Mitch N.
   Iannuzzi, Jacqueline
   Baker, Tyler F.
   Adams, Marshall
   Greeley, Mark S., Jr.
TI Assessing Ecological Risks to the Fish Community from Residual Coal Fly
   Ash in Watts Bar Reservoir, Tennessee
SO INTEGRATED ENVIRONMENTAL ASSESSMENT AND MANAGEMENT
LA English
DT Article
DE Arsenic; Selenium; Health metrics; Toxicity testing; Weight-of-evidence
ID CLARIAS-BATRACHUS
AB Extensive site-specific biological and environmental data were collected to support an evaluation of risks to the fish community in Watts Bar Reservoir from residual ash from the December 2008 Tennessee Valley Authority (TVA) Kingston ash release. This article describes the approach used and results of the risk assessment for the fish community, which consists of multiple measurement endpoints (measures of exposure and effects) for fish. The lines of evidence included 1) comparing postspill annual fish community assessments with nearby prespill data and data from other TVA reservoirs, 2) evaluating possible effects of exposures of fish eggs and larval fish to ash in controlled laboratory toxicity tests, 3) evaluating reproductive competence of field-exposed fish, 4) assessing individual fish health through physical examination, histopathology, and blood chemistry, 5) comparing fish tissue concentrations with literature-based critical body residues, and 6) comparing concentrations of ash-related contaminants in surface waters with US Environmental Protection Agency's (USEPA) Ambient Water Quality Standards for Fish and Aquatic Life. These measurement endpoints were treated as independent lines of evidence that were integrated into an overall weight-of-evidence estimate of risk to the fish community. Collectively, the data and analysis presented here indicate that ash and ash-related constituents pose negligible risks to the fish communities in Watts Bar Reservoir. This conclusion contradicts the predictions by some researchers immediately following the ash release of devastating effects on the aquatic ecology of Watts Bar Reservoir. The information presented in this article reaffirms the wisdom of carefully evaluating the evidence before predicting probable ecological effects of a major event such as the TVA Kingston ash release. This study demonstrates that a thorough and detailed investigation using multiple measurement endpoints is needed to properly evaluate ecological effects. Integr Environ Assess Manag 2015;11:88-101. (c) 2014 SETAC
C1 [Rigg, David K.] ARCADIS, Clifton Pk, NY 12065 USA.
   [Wacksman, Mitch N.] ARCADIS, Portland, ME USA.
   [Iannuzzi, Jacqueline] ARCADIS, Annapolis, MD USA.
   [Baker, Tyler F.] Tennessee Valley Author, Chattanooga, TN USA.
   [Greeley, Mark S., Jr.] Oak Ridge Natl Lab, Oak Ridge, TN USA.
RP Rigg, DK (reprint author), ARCADIS, Clifton Pk, NY 12065 USA.
EM david.rigg@arcadis-us.com
RI Greeley, Mark/D-2330-2016
OI Greeley, Mark/0000-0002-6088-5942
FU Tennessee Valley Authority (TVA)
FX The authors thank the following individuals and agencies for their
   assistance with collecting, processing, and analyzing samples for this
   project: Teresa Matthews (fish bioaccumulation studies), Mark Bevelhimer
   (fish health studies), Mark Peterson, Allison Fortner, Oak Ridge
   National Laboratory, Environmental Standards, Pace Analytical Services,
   Restoration Services, Jacobs Engineering, US Fish and Wildlife Services,
   and Tennessee Wildlife Resources Agency. Funding for this project was
   provided by the Tennessee Valley Authority (TVA).
NR 26
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U1 3
U2 8
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1551-3777
EI 1551-3793
J9 INTEGR ENVIRON ASSES
JI Integr. Environ. Assess. Manag.
PD JAN
PY 2015
VL 11
IS 1
BP 88
EP 101
DI 10.1002/ieam.1588
PG 14
WC Environmental Sciences; Toxicology
SC Environmental Sciences & Ecology; Toxicology
GA CG8LN
UT WOS:000353559300011
PM 25346112
ER

PT J
AU Sample, BE
   Lowe, J
   Seeley, P
   Markin, M
   McCarthy, C
   Hansen, J
   Aly, AH
AF Sample, Bradley E.
   Lowe, John
   Seeley, Paul
   Markin, Melanie
   McCarthy, Chris
   Hansen, Jim
   Aly, Alaa H.
TI Depth of the Biologically Active Zone in Upland Habitats at the Hanford
   Site, Washington: Implications for Remediation and Ecological Risk
   Management
SO INTEGRATED ENVIRONMENTAL ASSESSMENT AND MANAGEMENT
LA English
DT Article
DE Biointrusion; Burrowing depth; Hanford Site; Rooting depth; Soil
   contamination
ID FLORIDA HARVESTER ANT; NEST ARCHITECTURE; POGONOMYRMEX-BADIUS;
   SOCIOGENESIS; SOCIOMETRY; BARRIERS
AB Soil invertebrates, mammals, and plants penetrate and exploit the surface soil layer (i.e., the biologically active zone) to varying depths. As the US Department of Energy remediates radioactive and hazardous wastes in soil at the Hanford Site, a site-specific definition of the biologically active zone is needed to identify the depth to which remedial actions should be taken to protect the environment and avoid excessive cleanup expenditures. This definition may then be considered in developing a point of compliance for remediation in accordance with existing regulations. Under the State of Washington Model Toxic Control Act (MTCA), the standard point of compliance for soil cleanup levels with unrestricted land use is 457cm (15ft) below ground surface. When institutional controls are required to control excavations to protect people, MTCA allows a conditional point of compliance to protect biological resources based on the depth of the biologically active zone. This study was undertaken to identify and bound the biologically active zone based on ecological resources present at the Hanford Site. Primary data were identified describing the depths to which ants, mammals, and plants may exploit the surface soil column at the Hanford Site and other comparable locations. The maximum depth observed for harvester ants (Pogonomyrmex spp.) was 270cm (8.9ft), with only trivial excavation below 244cm (8ft). Badgers (Taxidea taxus) are the deepest burrowing mammal at the Hanford Site, with maximum burrow depths of 230cm (7.6ft); all other mammals did not burrow below 122cm (4ft). Shrubs are the deepest rooting plants with rooting depths to 300cm (9.8ft) for antelope bitterbrush (Purshia tridentata). The 2 most abundant shrub species did not have roots deeper than 250cm (8.2ft). The deepest rooted forb had a maximum root depth of 240cm (7.9ft). All other forbs and grasses had rooting depths of 200cm (6.6ft) or less. These data indicate that the biologically active soil zone in the Hanford Central Plateau does not exceed 300cm (9.8ft), the maximum rooting depth for the deepest rooting plant. The maximum depth at which most other plant and animal species occur is substantially shallower. Spatial distribution and density of burrows and roots over depths were also evaluated. Although maximum excavation by harvester ants is 270cm (8.9ft), trivial volume of soil is excavated below 150cm (approximate to 5ft). Maximum rooting depths for all grasses, forbs, and the most abundant and deepest rooting shrubs are 300cm (9.8ft) or less. Most root biomass (>50-80%) is concentrated in the top 100cm (3.3ft), whereas at the maximum depth (9.8ft), only trace root biomass is present. Available data suggest a limited likelihood for significant transport of contaminants to the surface by plants at or below 244cm (8ft), and suggest that virtually all plants or animal species occurring on the Central Plateau have a negligible likelihood for transporting soil contaminants to the surface from depths at or below 305cm (10ft). Integr Environ Assess Manag 2015;11:150-160. (c) 2014 SETAC
C1 [Sample, Bradley E.] Ecol Risk, Rancho Murieta, CA 95683 USA.
   [Lowe, John] CH2M HILL Plateau Remediat Co, Richland, WA USA.
   [Seeley, Paul] Cenibark Int, Richland, WA USA.
   [Markin, Melanie] CH2M Hill Inc, Sacramento, CA USA.
   [McCarthy, Chris] CH2M Hill Inc, Boston, MA USA.
   [Hansen, Jim] US DOE, Richland Operat Off, Richland, WA USA.
   [Aly, Alaa H.] INTERA, Richland, WA USA.
RP Sample, BE (reprint author), Ecol Risk, Rancho Murieta, CA 95683 USA.
EM bsample@ecorisk.com
FU US Department of Energy; CH2M HILL Plateau Remediation Company
FX Support for this analysis was provided by the US Department of Energy
   and the CH2M HILL Plateau Remediation Company. Much of this manuscript's
   content was reviewed by the regulatory agencies (USEPA and State of
   Washington Department of Ecology). Although this manuscript and its
   conclusions have not been endorsed by either agency, the manuscript
   benefited from excellent comments received from agencies staff.
NR 33
TC 1
Z9 1
U1 1
U2 7
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1551-3777
EI 1551-3793
J9 INTEGR ENVIRON ASSES
JI Integr. Environ. Assess. Manag.
PD JAN
PY 2015
VL 11
IS 1
BP 150
EP 160
DI 10.1002/ieam.1581
PG 11
WC Environmental Sciences; Toxicology
SC Environmental Sciences & Ecology; Toxicology
GA CG8LN
UT WOS:000353559300016
PM 25209119
ER

PT J
AU Duffin, AM
   Springer, KW
   Ward, JD
   Jarman, KD
   Robinson, JW
   Endres, MC
   Hart, GL
   Gonzalez, JJ
   Oropeza, D
   Russo, RE
   Willingham, DG
   Naes, BE
   Fahey, AJ
   Eiden, GC
AF Duffin, Andrew M.
   Springer, Kellen W.
   Ward, Jesse D.
   Jarman, Kenneth D.
   Robinson, John W.
   Endres, Mackenzie C.
   Hart, Garret L.
   Gonzalez, Jhanis J.
   Oropeza, Dayana
   Russo, Richard E.
   Willingham, David G.
   Naes, Benjamin E.
   Fahey, Albert J.
   Eiden, Gregory C.
TI Femtosecond laser ablation multicollector ICPMS analysis of uranium
   isotopes in NIST glass
SO JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY
LA English
DT Article
ID PLASMA-MASS SPECTROMETRY; TRANSPORT EFFICIENCIES; REFERENCE VALUES;
   MC-ICPMS; MS; PARTICLES; PLUTONIUM; RESOLUTION; AEROSOLS; STANDARD
AB We utilized femtosecond laser ablation together with multi-collector inductively coupled plasma mass spectrometry to measure the uranium isotopic content of NIST 61x (x = 0, 2, 4, 6) glasses. The uranium content of these glasses is a linear two-component mixing between isotopically natural uranium and the isotopically depleted spike used in preparing the glasses. Laser ablation results match extremely well, generally within a few ppm, with solution analysis following sample dissolution and chemical separation. In addition to isotopic data, sample utilization efficiency measurements indicate that over 1% of ablated uranium atoms reach a mass spectrometer detector, making this technique extremely efficient. Laser sampling also allows for spatial analysis and our data indicate that rare uranium concentration inhomogeneities exist in NIST 616 glass.
C1 [Duffin, Andrew M.; Springer, Kellen W.; Ward, Jesse D.; Jarman, Kenneth D.; Robinson, John W.; Endres, Mackenzie C.; Hart, Garret L.; Willingham, David G.; Naes, Benjamin E.; Eiden, Gregory C.] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Gonzalez, Jhanis J.; Oropeza, Dayana; Russo, Richard E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
   [Fahey, Albert J.] Naval Res Lab, Washington Dc, DC USA.
RP Eiden, GC (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM gregory.eiden@pnnl.gov
RI Fahey, Albert/C-5611-2015; Jarman, Kenneth/B-6157-2011; 
OI Jarman, Kenneth/0000-0002-4396-9212; Willingham,
   David/0000-0002-7166-8994
FU National Nuclear Security Administration, Office of Defense Nuclear
   Nonproliferation Research and Development [DNN-RD/NA-22]; U.S.
   Department of Energy (DOE) [DE-AC05-75RLO1830]; Chemical Science
   Division, Office of Basic Energy Sciences; Defense Nuclear
   Nonproliferation Research and Development Office of the U.S. DOE at the
   Lawrence Berkeley National Laboratory [DE-AC02-05CH11231]
FX The National Nuclear Security Administration, Office of Defense Nuclear
   Nonproliferation Research and Development, DNN-RD/NA-22, supported this
   work under an Interagency Agreement with the U.S. Department of Energy
   (DOE) under Contract DE-AC05-75RLO1830. Part of this work was supported
   by the Chemical Science Division, Office of Basic Energy Sciences and
   the Defense Nuclear Nonproliferation Research and Development Office of
   the U.S. DOE under contract number DE-AC02-05CH11231 at the Lawrence
   Berkeley National Laboratory.
NR 36
TC 4
Z9 5
U1 6
U2 26
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 5
BP 1100
EP 1107
DI 10.1039/c4ja00452c
PG 8
WC Chemistry, Analytical; Spectroscopy
SC Chemistry; Spectroscopy
GA CH1FW
UT WOS:000353767600010
ER

PT J
AU Hu, W
   Wang, T
   Yang, JL
AF Hu, Wei
   Wang, Tian
   Yang, Jinlong
TI Tunable Schottky contacts in hybrid graphene-phosphorene nanocomposites
SO JOURNAL OF MATERIALS CHEMISTRY C
LA English
DT Article
ID HEXAGONAL BORON-NITRIDE; GRAPHITIC CARBON NITRIDE; VISIBLE-LIGHT;
   AB-INITIO; BLACK PHOSPHORUS; POROUS SILICENE; THIN-FILMS;
   HETEROSTRUCTURES; TRANSISTORS; MOBILITY
AB Combining the electronic structures of two-dimensional monolayers in ultrathin hybrid nanocomposites is expected to display new properties beyond their single components. Here, first-principles calculations are performed to study the structural and electronic properties of hybrid graphene and phosphorene nanocomposites. Our calculations show that weak van der Waals interactions dominate between graphene and phosphorene with their intrinsic electronic properties preserved. Furthermore, we found that as the interfacial distance decreases, the Dirac point of graphene moves from the conduction band to the valence band of phosphorene in hybrid graphene and phosphorene nanocomposites, inducing a transition from an n-type Schottky contact to a p-type Schottky contact at the graphene/phosphorene interface.
C1 [Hu, Wei; Yang, Jinlong] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA.
   [Hu, Wei] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China.
   [Wang, Tian] Univ Sci & Technol China, Dept Precis Machinery & Precis Instrumentat, Hefei 230026, Anhui, Peoples R China.
   [Yang, Jinlong] Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China.
RP Hu, W (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA.
EM whu@lbl.gov; jlyang@ustc.edu.cn
RI Yang, Jinlong/D-3465-2009; 
OI Yang, Jinlong/0000-0002-5651-5340; Hu, Wei/0000-0001-9629-2121
FU National Key Basic Research Program [2011CB921404]; NSFC [21421063,
   91021004, 21233007]; Chinese Academy of Sciences (CAS) [XDB01020300];
   USTCSCC, SCCAS, Tianjin; Shanghai Supercomputer Centers; 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 National Key Basic Research
   Program (2011CB921404), by NSFC (21421063, 91021004, 21233007), by
   Chinese Academy of Sciences (CAS) (XDB01020300), and by USTCSCC, SCCAS,
   Tianjin, and Shanghai Supercomputer Centers. This work is also partially
   supported 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 (W.
   H.). We thank the National Energy Research Scientific Computing (NERSC)
   center for the computational resources.
NR 86
TC 25
Z9 25
U1 4
U2 59
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 18
BP 4756
EP 4761
DI 10.1039/c5tc00759c
PG 6
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CH1GB
UT WOS:000353768100022
ER

PT S
AU Bochove, E
   Neschke, B
   Nair, N
   Delgado, P
   Braiman, Y
AF Bochove, Erik
   Neschke, Brendan
   Nair, Niketh
   Delgado, Paul
   Braiman, Yehuda
BE Kudryashov, AV
   Paxton, AH
   Ilchenko, VS
   Aschke, L
   Washio, K
TI Phase dynamics of high radiance fiber laser arrays with active phase
   control
SO LASER RESONATORS, MICRORESONATORS, AND BEAM CONTROL XVII
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Laser Resonators, Microresonators, and Beam Control XVII
CY FEB 09-12, 2015
CL San Francisco, CA
SP SPIE
DE Laser Arrays; Coherent Arrays; Active Feedback
ID COHERENT BEAM
AB The existing model of the LOCSET technique for the active phase synchronization of fiber laser arrays (T. Shay, Opt. Express, 2006) is extended to include relevant physical properties of the system, such as inherent optical path differences (OPD), line-width and group velocity dispersion (GVD), and we also include phase "jitter" of the master oscillator's output in the model, which in experiments is implemented to induce spectral broadening for suppression of nonlinear frequency conversion. Linearization of the phase error signal, which incorrectly predicts convergence to a synchronous equilibrium state, is not performed. Instead, the closed-loop control dynamics are shown to be described by differential equations of Kuramoto type when phase corrector response dynamics are negligible. Linear stability analysis indicates that there is always one and no more than one dynamically stable state. The latter is shown to be normally synchronous, except when strong "jitter" is applied. A Liapounov function is found as subject to the validity of certain symmetry conditions.
C1 [Bochove, Erik] US Air Force, Res Lab, Directed Energy Directorate, Kirtland AFB, NM 87117 USA.
   [Neschke, Brendan; Nair, Niketh; Braiman, Yehuda] Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Knoxville, TN 37996 USA.
   [Neschke, Brendan; Nair, Niketh; Braiman, Yehuda] Oak Ridge Natl Lab, Ctr Engn Sci Adv Res, Comp Sci & Math Div, Oak Ridge, TN 37831 USA.
   [Delgado, Paul] Univ Texas El Paso, Dept Computat Sci, El Paso, TX 79924 USA.
   [Nair, Niketh; Delgado, Paul] LEIDOS, Albuquerque, NM 87106 USA.
RP Bochove, E (reprint author), US Air Force, Res Lab, Directed Energy Directorate, Kirtland AFB, NM 87117 USA.
NR 10
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 978-1-62841-433-2
J9 PROC SPIE
PY 2015
VL 9343
AR 93431C
DI 10.1117/12.2080538
PG 15
WC Engineering, Electrical & Electronic; Optics; Physics, Applied
SC Engineering; Optics; Physics
GA BC6AK
UT WOS:000353695900027
ER

PT S
AU Nair, N
   Bochove, EJ
   Aceves, AB
   Zunoubi, MR
   Braiman, Y
AF Nair, Niketh
   Bochove, Erik J.
   Aceves, Alejandro B.
   Zunoubi, Mohammad R.
   Braiman, Yehuda
BE Kudryashov, AV
   Paxton, AH
   Ilchenko, VS
   Aschke, L
   Washio, K
TI Resonator modes and mode dynamics for an external cavity-coupled laser
   array
SO LASER RESONATORS, MICRORESONATORS, AND BEAM CONTROL XVII
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Laser Resonators, Microresonators, and Beam Control XVII
CY FEB 09-12, 2015
CL San Francisco, CA
SP SPIE
DE Coupled mode theory; coherent beam combining; laser arrays; passive
   phasing
ID SEMICONDUCTOR-LASERS; MULTICORE FIBER; WAVE-GUIDES; EIGENMODES; FEEDBACK
AB Employing a Fox-Li approach, we derived the cold-cavity mode structure and a coupled mode theory for a phased array of N single-transverse-mode active waveguides with feedback from an external cavity. We applied the analysis to a system with arbitrary laser lengths, external cavity design and coupling strengths to the external cavity. The entire system was treated as a single resonator. The effect of the external cavity was modeled by a set of boundary conditions expressed by an N-by-N frequency-dependent matrix relation between incident and reflected fields at the interface with the external cavity. The coupled mode theory can be adapted to various types of gain media and internal and external cavity designs.
C1 [Nair, Niketh; Braiman, Yehuda] Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37831 USA.
   [Nair, Niketh; Braiman, Yehuda] Univ Tennessee, Dept Engn Mech, Knoxville, TN 37996 USA.
   [Bochove, Erik J.] US Air Force, Res Lab, Directed Energy Directorate, Kirtland AFB, NM 87117 USA.
   [Aceves, Alejandro B.] So Methodist Univ, Dept Math, Dallas, TX 75275 USA.
   SUNY Coll New Paltz, Dept Elect & Comp Engn, New Paltz, NY 12561 USA.
RP Nair, N (reprint author), Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37831 USA.
EM nnair@vols.utk.edu
NR 37
TC 0
Z9 0
U1 1
U2 4
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-433-2
J9 PROC SPIE
PY 2015
VL 9343
AR 93431D
DI 10.1117/12.2080569
PG 11
WC Engineering, Electrical & Electronic; Optics; Physics, Applied
SC Engineering; Optics; Physics
GA BC6AK
UT WOS:000353695900028
ER

PT S
AU Yahagi, Y
   Harteneck, B
   Cabrini, S
   Schmidt, H
AF Yahagi, Yu
   Harteneck, Bruce
   Cabrini, Stefano
   Schmidt, Holger
BE Adibi, A
   Lin, SY
   Scherer, A
TI Control of the magnetization dynamics in patterned nanostructures with
   magnetoelastic coupling
SO PHOTONIC AND PHONONIC PROPERTIES OF ENGINEERED NANOSTRUCTURES V
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Photonic and Phononic Properties of Engineered
   Nanostructures V
CY FEB 09-12, 2015
CL San Francisco, CA
SP SPIE
DE phononic crystal; magnetization dynamics; time-resolved MOKE;
   magnetoelastic coupling; spin waves; surface acoustic waves
AB We review the influence of the magnetoelastic coupling with surface acoustic waves (SAWs) on the dynamic magnetic response of a periodic nanomagnet array. In addition to exciting the magnetization precession, an ultrafast laser pulse generates multiple SAW modes whose frequencies are determined by the array pitch. As a result, strong pinning of the magnetization precession frequency at the crossover points with the SAWs is observed over an extended field range. The complex spin wave spectrum can be analyzed in frequency and momentum spaces using finite element analysis emulating generation of SAWs. The magnetic response of the nanomagnets was then correctly reproduced with micromagnetic simulations taking into account additional magnetoelastic energy terms. This finding demonstrates control of the nanomagnet dynamics with the array geometry via magnetoelastic coupling, even when the magnetostatic interaction between the magnets is negligible.
C1 [Yahagi, Yu; Schmidt, Holger] Univ Calif Santa Cruz, Sch Engn, Santa Cruz, CA 95064 USA.
   [Harteneck, Bruce; Cabrini, Stefano] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
RP Yahagi, Y (reprint author), Univ Calif Santa Cruz, Sch Engn, 1156 High St, Santa Cruz, CA 95064 USA.
EM hsehmidt@soe.uese.edu
NR 29
TC 0
Z9 0
U1 2
U2 13
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-461-5
J9 PROC SPIE
PY 2015
VL 9371
AR 93711O
DI 10.1117/12.2084978
PG 8
WC Engineering, Electrical & Electronic; Optics; Physics, Applied
SC Engineering; Optics; Physics
GA BC6AO
UT WOS:000353706000018
ER

PT J
AU Lara-Garcia, HA
   Alcantar-Vazquez, B
   Duan, YH
   Pfeiffer, H
AF Lara-Garcia, Hugo A.
   Alcantar-Vazquez, Brenda
   Duan, Yuhua
   Pfeiffer, Heriberto
TI Water steam effect during high CO2 chemisorption in lithium cuprate
   (Li2CuO2) at moderate temperatures: experimental and theoretical
   evidence
SO RSC ADVANCES
LA English
DT Article
ID 30-80 DEGREES-C; CARBON-DIOXIDE; CAPTURE PROPERTIES; VAPOR ADDITION;
   ABSORPTION; ZIRCONATE; SEQUESTRATION; ORTHOSILICATE; SORPTION; KINETICS
AB Li2CuO2 was evaluated as a CO2 captor at moderate temperatures, using water vapor in the gas flow. Different water vapor sorption experiments were performed using N-2 or CO2 as carrier gases. If N-2 was used as carrier gas, it was evidenced that Li2CuO2 is able to trap water physically and chemically, producing in the second case Li-OH superficial species. Moreover, when CO2 was used as carrier gas, Li2CuO2 continued trapping water, as in the previous case, but in this case CO2 was mainly trapped, forming Li2CO3 and CuO phases. Additionally, the microstructure changes importantly when CO2 and H2O are chemically trapped in Li2CuO2. Li2CO3 and CuO seemed to segregate changing the morphology and the specific surface area. The Li2CuO2 sample was able to capture up to 6.7 mmoles of CO2 per gram of ceramic at 80 degrees C, a considerably high CO2 amount. Furthermore, all these experiments were theoretically supported by different thermodynamic calculations. Experimental and theoretical results show that H2O acts as a catalytic intermediate, diminishing the activation energy of the whole CO2 chemisorption process. Therefore, the presence of water vapor strongly favored the CO2 chemisorption on Li2CuO2 at moderate temperatures (30-80 degrees C).
C1 [Lara-Garcia, Hugo A.; Alcantar-Vazquez, Brenda; Pfeiffer, Heriberto] Univ Nacl Autonoma Mexico, Inst Invest Mat, Mexico City 04510, DF, Mexico.
   [Duan, Yuhua] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA.
RP Pfeiffer, H (reprint author), Univ Nacl Autonoma Mexico, Inst Invest Mat, Circuito Exterior S-N Cd Univ,Del Coyoacan, Mexico City 04510, DF, Mexico.
EM pfeiffer@iim.unam.mx
FU project PAPIIT-UNAM [IN-102313]; project SENER-CONACYT [150358]; CONACYT
FX This work was financially supported by the projects PAPIIT-UNAM
   (IN-102313) and SENER-CONACYT (150358). H. Lara-Garcia thanks CONACYT
   for financial support. The authors thank to Adriana Tejeda and Josue
   Romero-Ibarra for technical help.
NR 62
TC 8
Z9 8
U1 3
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 43
BP 34157
EP 34165
DI 10.1039/c5ra03580e
PG 9
WC Chemistry, Multidisciplinary
SC Chemistry
GA CG3GR
UT WOS:000353167500056
ER

PT J
AU Spafford, KL
   Vetter, JS
AF Spafford, Kyle L.
   Vetter, Jeffrey S.
TI Automated Design Space Exploration with Aspen
SO SCIENTIFIC PROGRAMMING
LA English
DT Article
ID PARALLEL COMPUTATION; ALGORITHM; MODEL; OPTIMIZATION; FUTURE
AB Architects and applications scientists often use performance models to explore a multidimensional design space of architectural characteristics, algorithm designs, and application parameters. With traditional performance modeling tools, these explorations forced users to first develop a performance model and then repeatedly evaluate and analyze the model manually. These manual investigations proved laborious and error prone. More importantly, the complexity of this traditional process often forced users to simplify their investigations. To address this challenge of design space exploration, we extend our Aspen (Abstract Scalable Performance Engineering Notation) language with three new language constructs: user-defined resources, parameter ranges, and a collection of costs in the abstract machine model. Then, we use these constructs to enable automated design space exploration via a nonlinear optimization solver. We show how four interesting classes of design space exploration scenarios can be derived from Aspen models and formulated as pure nonlinear programs. The analysis tools are demonstrated using examples based on Aspen models for a three-dimensional Fast Fourier Transform, the CoMD molecular dynamics proxy application, and the DARPA Streaming Sensor Challenge Problem. Our results show that this approach can compose and solve arbitrary performance modeling questions quickly and rigorously when compared to the traditional manual approach.
C1 [Spafford, Kyle L.; Vetter, Jeffrey S.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Vetter, JS (reprint author), Oak Ridge Natl Lab, One Bethel Valley Rd,Bldg 5100,MS-6173, Oak Ridge, TN 37831 USA.
EM vetter@computer.org
FU Office of Advanced Scientific Computing Research in U.S. Department of
   Energy; DARPA [HR0011-10-9-0008]; U.S. Government [DE-AC05-00OR22725]
FX This research is sponsored by the Office of Advanced Scientific
   Computing Research in the U.S. Department of Energy and DARPA Contract
   HR0011-10-9-0008. The paper has been authored by Oak Ridge National
   Laboratory, which is managed by UT-Battelle, LLC under Contract
   DE-AC05-00OR22725 to the U.S. Government. 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 42
TC 0
Z9 0
U1 0
U2 1
PU HINDAWI PUBLISHING CORP
PI NEW YORK
PA 315 MADISON AVE 3RD FLR, STE 3070, NEW YORK, NY 10017 USA
SN 1058-9244
EI 1875-919X
J9 SCI PROGRAMMING-NETH
JI Sci. Program.
PY 2015
BP 1
EP 10
AR 157305
DI 10.1155/2015/157305
PG 10
WC Computer Science, Software Engineering
SC Computer Science
GA CH2ER
UT WOS:000353839000001
ER

PT J
AU Cai, ZQ
   Falgout, R
   Zhang, S
AF Cai, Zhiqiang
   Falgout, Rob
   Zhang, Shun
TI DIV FIRST-ORDER SYSTEM LL* (FOSLL*) FOR SECOND-ORDER ELLIPTIC PARTIAL
   DIFFERENTIAL EQUATIONS
SO SIAM JOURNAL ON NUMERICAL ANALYSIS
LA English
DT Article
DE LL* method; least-squares method; a priori error estimate; a posteriori
   error estimate; elliptic equations
ID LEAST-SQUARES
AB The first-order system LL* (FOSLL*) approach for general second-order elliptic partial differential equations was proposed and analyzed in [Z. Cai et al., SIAM J. Numer. Anal., 39 (2001), pp. 1418-1445], in order to retain the full efficiency of the L-2 norm first-order system least-squares (FOSLS) approach while exhibiting the generality of the inverse-norm FOSLS approach. The FOSLL* approach of Cai et al. was applied to the div-curl system with added slack variables, and hence it is quite complicated. In this paper, we apply the FOSLL* approach to the div system and establish its well-posedness. For the corresponding finite element approximation, we obtain a quasi-optimal a priori error bound under the same regularity assumption as the standard Galerkin method, but without the restriction to sufficiently small mesh size. Unlike the FOSLS approach, the FOSLL* approach does not have a free a posteriori error estimator. We then propose an explicit residual error estimator and establish its reliability and efficiency bounds.
C1 [Cai, Zhiqiang] Purdue Univ, Dept Math, W Lafayette, IN 47907 USA.
   [Falgout, Rob] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94551 USA.
   [Zhang, Shun] City Univ Hong Kong, Dept Math, Hong Kong, Hong Kong, Peoples R China.
RP Cai, ZQ (reprint author), Purdue Univ, Dept Math, W Lafayette, IN 47907 USA.
EM caiz@purdue.edu; falgout2@llnl.gov; shun.zhang@cityu.edu.hk
RI Zhang, Shun/J-5972-2016
OI Zhang, Shun/0000-0001-6235-0362
FU U.S. Department of Energy by Lawrence Livermore National Laboratory
   [DE-AC52-07NA27344 (LLNL-JRNL-645325)]; National Science Foundation
   [DMS-1217081]; Research Grants Council of the Hong Kong SAR, China,
   under GRF grant [11303914, CityU 9042090]
FX This work was performed under the auspices of the U.S. Department of
   Energy by Lawrence Livermore National Laboratory under contract
   DE-AC52-07NA27344 (LLNL-JRNL-645325). The research was supported in part
   by the National Science Foundation under grant DMS-1217081 and the
   Research Grants Council of the Hong Kong SAR, China, under GRF grant
   project 11303914, CityU 9042090.
NR 18
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 1
BP 405
EP 420
DI 10.1137/140971890
PG 16
WC Mathematics, Applied
SC Mathematics
GA CH2GW
UT WOS:000353844700019
ER

PT J
AU Jones, BH
   Martinez, AM
   Wheeler, JS
   Spoerke, ED
AF Jones, Brad H.
   Martinez, Alina M.
   Wheeler, Jill S.
   Spoerke, Erik D.
TI Surfactant-induced assembly of enzymatically-stable peptide hydrogels
SO SOFT MATTER
LA English
DT Article
ID SODIUM DODECYL-SULFATE; AMYLOID-BETA PEPTIDE; CRITICAL MICELLE
   CONCENTRATION; CONFORMATIONAL TRANSITION; POLY(L-GLUTAMIC ACID);
   AQUEOUS-SOLUTION; CIRCULAR-DICHROISM; CHAIN-LENGTH; ALPHA-HELIX;
   CATIONIC SURFACTANTS
AB The secondary structure of peptides in the presence of interacting additives is an important topic of study, having implications in the application of peptide science to a broad range of modern technologies. Surfactants constitute a class of biologically relevant compounds that are known to influence both peptide conformation and aggregation or assembly. We have characterized the secondary structure of a linear nonapeptide composed of a hydrophobic alanine/phenylalanine core flanked by hydrophilic acid/amine units. We show that the anionic surfactant sodium dodecyl sulfate (SDS) induces the formation of beta-sheets and macroscopic gelation in this otherwise unstructured peptide. Through comparison to related additives, we propose that SDS-induced secondary structure formation is the result of amphiphilicity created by electrostatic binding of SDS to the peptide. In addition, we demonstrate a novel utility of surfactants in manipulating and stabilizing peptide nanostructures. SDS is used to simultaneously induce secondary structure in a peptide and to inhibit the activity of a model enzyme, resulting in a peptide hydrogel that is impervious to enzymatic degradation. These results complement our understanding of the behavior of peptides in the presence of interacting secondary molecules and provide new potential pathways for programmable organization of peptides by the addition of such components.
C1 [Jones, Brad H.; Martinez, Alina M.; Wheeler, Jill S.; Spoerke, Erik D.] Sandia Natl Labs, Elect Opt & Nano Mat, Albuquerque, NM 87185 USA.
RP Spoerke, ED (reprint author), Sandia Natl Labs, Elect Opt & Nano Mat, POB 5800,MS 1411, Albuquerque, NM 87185 USA.
EM edspoer@sandia.gov
FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of
   Materials Sciences and Engineering [KC0203010]; US Department of
   Energy's National Nuclear Security Administration [DE-AC04-94AL85000]
FX We gratefully acknowledge Ken Sherrell and the University of New Mexico
   MS facility and Dr James Hochrein and Lance Miller for performing MS. We
   gratefully acknowledge Dr Nelson Bell for assistance with rheological
   experiments. We also thank Dr George Bachand for insightful discussion.
   This research was supported by the U.S. Department of Energy, Office of
   Basic Energy Sciences, Division of Materials Sciences 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 US Department of Energy's National
   Nuclear Security Administration under contract DE-AC04-94AL85000.
NR 82
TC 2
Z9 2
U1 10
U2 35
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 18
BP 3572
EP 3580
DI 10.1039/c5sm00522a
PG 9
WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics,
   Multidisciplinary; Polymer Science
SC Chemistry; Materials Science; Physics; Polymer Science
GA CG9SI
UT WOS:000353660000008
PM 25853589
ER

PT J
AU Gunaratne, KDD
   Prabhakaran, V
   Ibrahim, YM
   Norheim, RV
   Johnson, GE
   Laskin, J
AF Gunaratne, K. Don D.
   Prabhakaran, Venkateshkumar
   Ibrahim, Yehia M.
   Norheim, Randolph V.
   Johnson, Grant E.
   Laskin, Julia
TI Design and performance of a high-flux electrospray ionization source for
   ion soft landing
SO ANALYST
LA English
DT Article
ID MASS-SELECTED IONS; SIZE-SELECTED CLUSTERS; ASSEMBLED MONOLAYER
   SURFACES; LANDED PROTEIN VOLTAMMETRY; SUPPORTED METAL-CLUSTERS; IN-SITU;
   CHEMICAL-MODIFICATION; BIOMOLECULAR IONS; PREPARATIVE SOFT; SIMS
   ANALYSIS
AB We report the design and evaluation of a new high-intensity electrospray ionization source for ion soft-landing experiments. The source incorporates a dual ion funnel, which enables operation with a higher gas load through an expanded diameter heated inlet into the additional first region of differential pumping. This capability allowed us to examine the effect of the inner diameter (ID) of the heated stainless steel inlet on the total ion current transmitted through the dual funnel interface and, more importantly, the mass-selected ion current delivered to the deposition target. The ion transmission of the dual funnel is similar to the transmission of the single funnel used in our previous soft landing studies. However, substantially higher ion currents were obtained using larger ID heated inlets and an orthogonal inlet geometry, in which the heated inlet was positioned perpendicular to the direction of ion propagation through the instrument. The highest ion currents were obtained using the orthogonal geometry and a 1.4 mm ID heated inlet. The corresponding stable deposition rate of similar to 1 mu g of mass-selected ions per day will facilitate future studies focused on the controlled deposition of complex molecules on substrates for studies in catalysis, energy storage, and self-assembly.
C1 [Gunaratne, K. Don D.; Prabhakaran, Venkateshkumar; Johnson, Grant E.; Laskin, Julia] Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA.
   [Ibrahim, Yehia M.; Norheim, Randolph V.] Pacific NW Natl Lab, Biol Sci Div, Richland, WA 99352 USA.
   [Ibrahim, Yehia M.; Norheim, Randolph V.] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
RP Laskin, J (reprint author), Pacific NW Natl Lab, Div Phys Sci, POB 999,MSIN K8-88, Richland, WA 99352 USA.
EM Julia.Laskin@pnnl.gov
RI Prabhakaran, Venkateshkumar/C-5023-2009; 
OI Prabhakaran, Venkateshkumar/0000-0001-6692-6488; Laskin,
   Julia/0000-0002-4533-9644; Johnson, Grant/0000-0003-3352-4444
FU US Department of Energy, Office of Science, Office of Basic Energy
   Sciences, Division of Chemical Sciences, Geosciences Biosciences; DOE'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 and performed in EMSL, a national scientific
   user facility sponsored by the DOE's Office of Biological and
   Environmental Research and located at the Pacific Northwest National
   Laboratory (PNNL). PNNL is operated by Battelle for the U.S. DOE.
NR 76
TC 11
Z9 11
U1 5
U2 35
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 9
BP 2957
EP 2963
DI 10.1039/c5an00220f
PG 7
WC Chemistry, Analytical
SC Chemistry
GA CG3CK
UT WOS:000353154400004
PM 25800562
ER

PT J
AU Marelle, L
   Raut, JC
   Thomas, JL
   Law, KS
   Quennehen, B
   Ancellet, G
   Pelon, J
   Schwarzenboeck, A
   Fast, JD
AF Marelle, L.
   Raut, J. -C.
   Thomas, J. L.
   Law, K. S.
   Quennehen, B.
   Ancellet, G.
   Pelon, J.
   Schwarzenboeck, A.
   Fast, J. D.
TI Transport of anthropogenic and biomass burning aerosols from Europe to
   the Arctic during spring 2008
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID POLARCAT SUMMER CAMPAIGN; NORTH-AMERICA; AIR-POLLUTION; ATMOSPHERIC
   AEROSOLS; CLOUD MICROPHYSICS; OPTICAL-PROPERTIES; ORGANIC-COMPOUNDS;
   BLACK CARBON; MODEL; EMISSIONS
AB During the POLARCAT-France airborne campaign in April 2008, pollution originating from anthropogenic and biomass burning emissions was measured in the European Arctic. We compare these aircraft measurements with simulations using the WRF-Chem model to investigate model representation of aerosols transported from Europe to the Arctic. Modeled PM2.5 is evaluated using European Monitoring and Evaluation Programme (EMEP) measurements in source regions and POLARCAT aircraft measurements in the Scandinavian Arctic. Total PM2.5 agrees well with the measurements, although the model overestimates nitrate and underestimates organic carbon in source regions. Using WRF-Chem in combination with the Lagrangian model FLEXPART-WRF, we find that during the campaign the research aircraft sampled two different types of European plumes: mixed anthropogenic and fire plumes from eastern Europe and Russia transported below 2 km, and anthropogenic plumes from central Europe uplifted by warm conveyor belt circulations to 5-6 km. Both modeled plume types had undergone significant wet scavenging (> 50% PM10) during transport. Modeled aerosol vertical distributions and optical properties below the aircraft are evaluated in the Arctic using airborne lidar measurements. Model results show that the pollution event transported aerosols into the Arctic (> 66.6 degrees N) for a 4-day period. During this 4-day period, biomass burning emissions have the strongest influence on concentrations between 2.5 and 3 km altitudes, while European anthropogenic emissions influence aerosols at both lower (similar to 1.5 km) and higher altitudes (similar to 4.5 km). As a proportion of PM2.5, modeled black carbon and SO4= concentrations are more enhanced near the surface in anthropogenic plumes. The European plumes sampled during the POLARCAT-France campaign were transported over the region of springtime snow cover in northern Scandinavia, where they had a significant local atmospheric warming effect. We find that, during this transport event, the average modeled top-of-atmosphere (TOA) shortwave direct and semi-direct radiative effect (DSRE) north of 60 degrees N over snow and ice-covered surfaces reaches +0.58W m(-2), peaking at +3.3W m(-2) at noon over Scandinavia and Finland.
C1 [Marelle, L.; Raut, J. -C.; Thomas, J. L.; Law, K. S.; Quennehen, B.; Ancellet, G.; Pelon, J.] Univ Paris 06, Sorbonne Univ, Paris, France.
   [Marelle, L.; Raut, J. -C.; Thomas, J. L.; Law, K. S.; Quennehen, B.; Ancellet, G.; Pelon, J.] Univ Versailles St Quentin, Paris, France.
   [Marelle, L.; Raut, J. -C.; Thomas, J. L.; Law, K. S.; Quennehen, B.; Ancellet, G.; Pelon, J.] CNRS, INSU, LATMOS, IPSL, Paris, France.
   [Marelle, L.] TOTAL SA DS, F-92078 Paris, France.
   [Schwarzenboeck, A.] Univ Clermont Ferrand, CNRS, UMR6016, Lab Meteorol Phys, Aubiere, France.
   [Fast, J. D.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Marelle, L (reprint author), Univ Paris 06, Sorbonne Univ, Paris, France.
EM louis.marelle@latmos.ipsl.fr
RI Raut, Jean-Christophe/G-3946-2016; 
OI Raut, Jean-Christophe/0000-0002-3552-2437
FU French research agency ANR Climate Impacts of Short-Lived Pollutants and
   Methane in the Arctic (CLIMSLIP) project; CNRS/LEFE; ANR "Programme
   d'Investissements d'Avenir" [ANR-10-LABX-0018]; Total; ANR; CNES;
   CNRS/INSU; IPEV
FX This study was supported by the French research agency ANR Climate
   Impacts of Short-Lived Pollutants and Methane in the Arctic (CLIMSLIP)
   project and CNRS/LEFE. We also acknowledge support from the ANR
   "Programme d'Investissements d'Avenir" (grant no. ANR-10-LABX-0018).
   Financial support for this work was provided by Total. The UMS SAFIRE is
   acknowledged for supporting the ATR-42 aircraft deployment and for
   providing the aircraft meteorological data. The POLARCAT-FRANCE project
   was supported by ANR, CNES, CNRS/INSU, and IPEV. We thank Jerome Brioude
   (CIRES) for the development of FLEXPART-WRF. We thank the EDGAR team for
   compiling the HTAPv2 emissions
   (http://edgar.jrc.ec.europa.eu/htap_v2/index.php?SECURE=123). We
   acknowledge the E-OBS data set from the EU-FP6 project ENSEMBLES
   (http://ensembles-eu.metoffice.com) and the data providers in the ECA&D
   project (http://www.ecad.eu). Computing resources were provided by the
   IPSL CICLAD/CLIMSERV mesocenter.
NR 82
TC 3
Z9 3
U1 4
U2 25
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 7
BP 3831
EP 3850
DI 10.5194/acp-15-3831-2015
PG 20
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CG0LF
UT WOS:000352957400013
ER

PT J
AU Drewniak, BA
   Mishra, U
   Song, J
   Prell, J
   Kotamarthi, VR
AF Drewniak, B. A.
   Mishra, U.
   Song, J.
   Prell, J.
   Kotamarthi, V. R.
TI Modeling the impact of agricultural land use and management on US carbon
   budgets
SO BIOGEOSCIENCES
LA English
DT Article
ID SOIL ORGANIC-CARBON; RESIDUE REMOVAL; NITROGEN-FERTILIZATION;
   UNITED-STATES; CORN STOVER; CROP; SEQUESTRATION; DYNAMICS; TILLAGE;
   CLIMATE
AB Cultivation of the terrestrial land surface can create either a source or sink of atmospheric CO2, depending on land management practices. The Community Land Model (CLM) provides a useful tool for exploring how land use and management impact the soil carbon pool at regional to global scales. CLM was recently updated to include representation of managed lands growing maize, soybean, and spring wheat. In this study, CLM-Crop is used to investigate the impacts of various management practices, including fertilizer use and differential rates of crop residue removal, on the soil organic carbon (SOC) storage of croplands in the continental United States over approximately a 170-year period. Results indicate that total US SOC stocks have already lost over 8 Pg C (10 %) due to land cultivation practices (e.g., fertilizer application, cultivar choice, and residue removal), compared to a land surface composed of native vegetation (i.e., grasslands). After long periods of cultivation, individual subgrids (the equivalent of a field plot) growing maize and soybean lost up to 65% of the carbon stored compared to a grassland site. Crop residue management showed the greatest effect on soil carbon storage, with low and medium residue returns resulting in additional losses of 5 and 3.5 %, respectively, in US carbon storage, while plots with high residue returns stored 2% more carbon. Nitrogenous fertilizer can alter the amount of soil carbon stocks significantly. Under current levels of crop residue return, not applying fertilizer resulted in a 5% loss of soil carbon. Our simulations indicate that disturbance through cultivation will always result in a loss of soil carbon, and management practices will have a large influence on the magnitude of SOC loss.
C1 [Drewniak, B. A.; Mishra, U.; Prell, J.; Kotamarthi, V. R.] Argonne Natl Lab, Environm Sci Div, Argonne, IL 60439 USA.
   [Song, J.] No Illinois Univ, Dept Geog, De Kalb, IL 60115 USA.
RP Drewniak, BA (reprint author), Argonne Natl Lab, Environm Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM bbye@anl.gov
FU US Department of Energy (DOE), Office of Science [DE-AC02-06CH11357];
   Office of Science, under DOE [DE-AC02-05CH11231]
FX This work was supported by the US Department of Energy (DOE), Office of
   Science, under contract DE-AC02-06CH11357. Numerical simulations were
   performed with resources provided by the National Energy Research
   Scientific Computing Center, supported by the Office of Science, under
   DOE contract DE-AC02-05CH11231.
NR 67
TC 3
Z9 3
U1 3
U2 25
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 7
BP 2119
EP 2129
DI 10.5194/bg-12-2119-2015
PG 11
WC Ecology; Geosciences, Multidisciplinary
SC Environmental Sciences & Ecology; Geology
GA CG0LP
UT WOS:000352958400005
ER

PT J
AU Zhao, JM
   Mu, LQ
   Qi, YR
   Hu, YS
   Liu, HZ
   Dai, S
AF Zhao, Junmei
   Mu, Linqin
   Qi, Yuruo
   Hu, Yong-Sheng
   Liu, Huizhou
   Dai, Sheng
TI A phase-transfer assisted solvo-thermal strategy for low-temperature
   synthesis of Na-3(VO1-xPO4)(2)F1+2x cathodes for sodium-ion batteries
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID ENERGY-STORAGE; LITHIUM-ION; ELECTROCHEMICAL PERFORMANCE;
   NA3V2(PO4)(2)F-3 CATHODE; INSERTION PROPERTIES; POSITIVE ELECTRODE; IRON
   PHOSPHATE; FLUOROPHOSPHATE; NA3V2O2X(PO4)(2)F3-2X; MECHANISM
AB We demonstrate that a series of high-performance cathode materials, sodium vanadium polyanionic compounds, Na-3(VO1-xPO4)(2)F1+2x (x = 0, 0.5 and 1), can be synthesized by a phase-transfer assisted solvo-thermal strategy at a rather low temperature (80-140 degrees C) in one simple step, exhibiting a high Na storage capacity of ca. 120 mA h g(-1) and excellent cycling performance. This study makes a significant step to extend this strategy to the synthesis of functional materials from simple binary to complex multicomponent compounds.
C1 [Zhao, Junmei; Qi, Yuruo; Liu, Huizhou] Chinese Acad Sci, Inst Proc Engn, Key Lab Green Proc & Engn, Beijing 100190, Peoples R China.
   [Zhao, Junmei; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
   [Mu, Linqin; Hu, Yong-Sheng] Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China.
RP Zhao, JM (reprint author), Chinese Acad Sci, Inst Proc Engn, Key Lab Green Proc & Engn, Beijing 100190, Peoples R China.
EM jmzhao@ipe.ac.cn; hzliu@ipe.ac.cn
RI Dai, Sheng/K-8411-2015; Hu, Yong-Sheng/H-1177-2011
OI Dai, Sheng/0000-0002-8046-3931; Hu, Yong-Sheng/0000-0002-8430-6474
FU Beijing Natural Science Foundation [2142030, 51222210]; "973" Projects
   [2012CB932900]; State Scholarship Fund from China Scholarship Council;
   U.S. Department of Energy's Office of Basic Energy Science, Division of
   Materials Sciences and Engineering
FX This work was supported by Beijing Natural Science Foundation (2142030
   and 51222210), and "973" Projects (2012CB932900) and by the State
   Scholarship Fund from China Scholarship Council. SD was supported by the
   U.S. Department of Energy's Office of Basic Energy Science, Division of
   Materials Sciences and Engineering.
NR 39
TC 10
Z9 10
U1 11
U2 75
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 33
BP 7160
EP 7163
DI 10.1039/c5cc01504a
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CF9DU
UT WOS:000352863600018
PM 25812049
ER

PT J
AU Voiry, D
   Mohite, A
   Chhowalla, M
AF Voiry, Damien
   Mohite, Aditya
   Chhowalla, Manish
TI Phase engineering of transition metal dichalcogenides
SO CHEMICAL SOCIETY REVIEWS
LA English
DT Review
ID SINGLE-LAYER MOS2; MONOLAYER MOLYBDENUM-DISULFIDE;
   SCANNING-TUNNELING-MICROSCOPY; EFFICIENT HYDROGEN EVOLUTION; CHEMICALLY
   EXFOLIATED MOS2; ATOMICALLY THIN MOS2; ELECTRONIC-PROPERTIES; LITHIUM
   INTERCALATION; ULTRATHIN NANOSHEETS; COLLOIDAL SYNTHESIS
AB Transition metal dichalcogenides (TMDs) represent a family of materials with versatile electronic, optical, and chemical properties. Most TMD bulk crystals are van der Waals solids with strong bonding within the plane but weak interlayer bonding. The individual layers can be readily isolated. Single layer TMDs possess intriguing properties that are ideal for both fundamental and technologically relevant research studies. We review the structure and phases of single and few layered TMDs. We also describe recent progress in phase engineering in TMDs. The ability to tune the chemistry by choosing a unique combination of transition metals and chalcogen atoms along with controlling their properties by phase engineering allows new functionalities to be realized with TMDs.
C1 [Voiry, Damien; Chhowalla, Manish] Rutgers State Univ, Mat Sci & Engn, Piscataway, NJ 08854 USA.
   [Mohite, Aditya] Los Alamos Natl Lab, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA.
RP Chhowalla, M (reprint author), Rutgers State Univ, Mat Sci & Engn, 607 Taylor Rd, Piscataway, NJ 08854 USA.
EM manish1@rci.rutgers.edu
RI Voiry, Damien/G-3541-2016; 
OI Voiry, Damien/0000-0002-1664-2839; MOHITE, ADITYA/0000-0001-8865-409X
NR 98
TC 67
Z9 67
U1 53
U2 238
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 9
BP 2702
EP 2712
DI 10.1039/c5cs00151j
PG 11
WC Chemistry, Multidisciplinary
SC Chemistry
GA CG9RX
UT WOS:000353658000009
PM 25891172
ER

PT S
AU Muir, RD
   Pogranichniy, NR
   Muir, JL
   Sullivan, SZ
   Battaile, KP
   Mulichak, AM
   Toth, SJ
   Keefe, LJ
   Simpson, GJ
AF Muir, Ryan D.
   Pogranichniy, Nicholas R.
   Muir, J. Lewis
   Sullivan, Shane Z.
   Battaile, Kevin P.
   Mulichak, Anne M.
   Toth, Scott J.
   Keefe, Lisa J.
   Simpson, Garth J.
BE Bouman, CA
   Sauer, KD
TI Spectral X-Ray Diffraction using a 6 Megapixel Photon Counting Array
   Detector
SO COMPUTATIONAL IMAGING XIII
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Computational Imaging XIII
CY FEB 10-11, 2015
CL San Francisco, CA
SP Soc Imaging Sci & Technol, SPIE
ID RADIATION-DAMAGE; PROTEIN; CRYSTALLOGRAPHY
AB Pixel-array array detectors allow single-photon counting to be performed on a massively parallel scale, with several million counting circuits and detectors in the array. Because the number of photoelectrons produced at the detector surface depends on the photon energy, these detectors offer the possibility of spectral imaging. In this work, a statistical model of the instrument response is used to calibrate the detector on a per-pixel basis. In turn, the calibrated sensor was used to perform separation of dual-energy diffraction measurements into two monochromatic images. Targeting applications include multi-wavelength diffraction to aid in protein structure determination and X-ray diffraction imaging.
C1 [Muir, Ryan D.; Pogranichniy, Nicholas R.; Sullivan, Shane Z.; Toth, Scott J.; Keefe, Lisa J.; Simpson, Garth J.] Purdue Univ, Dept Chem, W Lafayette, IN 47906 USA.
   [Muir, J. Lewis; Battaile, Kevin P.; Mulichak, Anne M.] Argonne Natl Lab, Hauptman Woodward Med Res Inst, IMCA CAT, Argonne, IL 60439 USA.
RP Muir, RD (reprint author), Purdue Univ, Dept Chem, 560 Oval Dr, W Lafayette, IN 47906 USA.
OI Battaile, Kevin/0000-0003-0833-3259
FU NIGMS NIH HHS [R01 GM103401, R01 GM103910]
NR 13
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 978-1-62841-491-2
J9 PROC SPIE
PY 2015
VL 9401
AR 940109
DI 10.1117/12.2079548
PG 5
WC Engineering, Electrical & Electronic; Optics; Imaging Science &
   Photographic Technology
SC Engineering; Optics; Imaging Science & Photographic Technology
GA BC5AJ
UT WOS:000353126600007
PM 27041789
ER

PT S
AU Sreehari, S
   Venkatakrishnan, SV
   Drummy, LF
   Simmons, JP
   Bouman, CA
AF Sreehari, Suhas
   Venkatakrishnan, S. V.
   Drummy, Lawrence F.
   Simmons, Jeffrey P.
   Bouman, Charles A.
BE Bouman, CA
   Sauer, KD
TI Advanced Prior Modeling for 3D Bright Field Electron Tomography
SO COMPUTATIONAL IMAGING XIII
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Computational Imaging XIII
CY FEB 10-11, 2015
CL San Francisco, CA
SP Soc Imaging Sci & Technol, SPIE
DE Non-local means; plug-and-play; bright field; 3D tomography
ID NONLOCAL-MEANS; RECONSTRUCTION; FRAMEWORK; ALGORITHM; IMAGES
AB Many important imaging problems in material science involve reconstruction of images containing repetitive non-local structures. Model-based iterative reconstruction (MBIR) could in principle exploit such redundancies through the selection of a log prior probability term. However, in practice, determining such a log prior term that accounts for the similarity between distant structures in the image is quite challenging. Much progress has been made in the development of denoising algorithms like non-local means and BM3D, and these are known to successfully capture non-local redundancies in images. But the fact that these denoising operations are not explicitly formulated as cost functions makes it unclear as to how to incorporate them in the MBIR framework.
   In this paper, we formulate a solution to bright field electron tomography by augmenting the existing bright field MBIR method to incorporate any non-local denoising operator as a prior model. We accomplish this using a framework we call plug-and-play priors that decouples the log likelihood and the log prior probability terms in the MBIR cost function. We specifically use 3D non-local means (NLM) as the prior model in the plug-and-play framework, and showcase high quality tomographic reconstructions of a simulated aluminum spheres dataset, and two real datasets of aluminum spheres and ferritin structures. We observe that streak and smear artifacts are visibly suppressed, and that edges are preserved. Also, we report lower RMSE values compared to the conventional MBIR reconstruction using qGGMRF as the prior model.
C1 [Sreehari, Suhas; Bouman, Charles A.] Purdue Univ, Sch ECE, W Lafayette, IN 47907 USA.
   [Venkatakrishnan, S. V.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
   [Drummy, Lawrence F.; Simmons, Jeffrey P.] Air Force Res Lab, Dayton, OH USA.
RP Sreehari, S (reprint author), Purdue Univ, Sch ECE, W Lafayette, IN 47907 USA.
EM ssreehar@purdue.edu
NR 26
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 978-1-62841-491-2
J9 PROC SPIE
PY 2015
VL 9401
AR 940108
DI 10.1117/12.2185603
PG 12
WC Engineering, Electrical & Electronic; Optics; Imaging Science &
   Photographic Technology
SC Engineering; Optics; Imaging Science & Photographic Technology
GA BC5AJ
UT WOS:000353126600006
ER

PT S
AU Moen, EK
   Beier, HT
   Thompson, GL
   Armani, AM
   Ibey, BL
AF Moen, Erick K.
   Beier, Hope T.
   Thompson, Gary L.
   Armani, Andrea M.
   Ibey, Bennett L.
BE Ryan, TP
TI Nonlinear Imaging of Lipid Membrane Alterations Elicited by Nanosecond
   Pulsed Electric Fields
SO ENERGY-BASED TREATMENT OF TISSUE AND ASSESSMENT VIII
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT SPIE Conference on Energy-Based Treatment of Tissue and Assessment VIII
CY FEB 08-09, 2015
CL San Francisco, CA
SP SPIE
ID ELECTROPORATION
AB Second Harmonic Generation (SHG) imaging is a useful tool for examining the structure of interfaces between bulk materials. Recently, this technique was applied to detecting subtle perturbations in the structure of cellular membranes following nanosecond pulsed electric field (nsPEF) exposure. Monitoring the cell's outer membrane as it is exposed to nsPEF via SHG has demonstrated that nanoporation is likely the root cause for size-specific, increased cytoplasmic membrane permeabilization. It is theorized that the area of the membrane covered by these pores is tied to pulse intensity or duration. The extent of this effect along the cell's surface, however, has never been measured due to its temporal brevity and minute pore size. By enhancing the SHG technique developed and elucidated previously, we are able to obtain this information. Further, we vary the pulse width and amplitude of the applied stimulus to explore the mechanical changes of the membrane at various sites around the cell. By using this unique SHG imaging technique to directly visualize the change in order of phospholipids within the membrane, we are able to better understand the complex response of living cells to electric pulses.
C1 [Moen, Erick K.; Armani, Andrea M.] Univ So Calif, Ming Hsieh Dept Elect Engn Electrophys, Los Angeles, CA 90095 USA.
   [Beier, Hope T.] JBSA Ft Sam Houston, Human Performance Wing 711, Air Force Res Lab,Opt Radiat Bioeffects Branch, Bioeffects Div,Human Effectiveness Directorate, San Antonio, TX USA.
   [Thompson, Gary L.] JBSA Ft Sam Houston, Oak Ridge Inst Sci & Educ, San Antonio, TX USA.
   [Ibey, Bennett L.] JBSA Ft Sam Houston, Human Performance Wing 711, Human Effectiveness Directorate,Air Force Res Lab, Radio Frequency Bioeffects Branch,Bioeffects Div, San Antonio, TX USA.
RP Moen, EK (reprint author), Univ So Calif, Ming Hsieh Dept Elect Engn Electrophys, 920 Bloom Walk,SSC 502, Los Angeles, CA 90095 USA.
NR 7
TC 0
Z9 0
U1 2
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 978-1-62841-416-5
J9 PROC SPIE
PY 2015
VL 9326
AR 93260T
DI 10.1117/12.2079452
PG 5
WC Engineering, Biomedical; Optics; Radiology, Nuclear Medicine & Medical
   Imaging
SC Engineering; Optics; Radiology, Nuclear Medicine & Medical Imaging
GA BC5SU
UT WOS:000353555600027
ER

PT J
AU Vanston, CR
   Kearley, GJ
   Edwards, AJ
   Darwish, TA
   de Souza, NR
   Ramirez-Cuesta, AJ
   Gardiner, MG
AF Vanston, C. R.
   Kearley, G. J.
   Edwards, A. J.
   Darwish, T. A.
   de Souza, N. R.
   Ramirez-Cuesta, A. J.
   Gardiner, M. G.
TI The free-energy barrier to hydride transfer across a dipalladium complex
SO FARADAY DISCUSSIONS
LA English
DT Article
ID AUGMENTED-WAVE METHOD; MOLECULAR-DYNAMICS; NEUTRON-SCATTERING;
   PALLADIUM-HYDRIDE; HYDROGEN STORAGE; CLUSTER; COPOLYMERIZATION;
   REDUCTION; CATALYSIS; RELEVANT
AB We use density-functional theory molecular dynamics (DFT-MD) simulations to determine the hydride transfer coordinate between palladium centres of the crystallographically observed terminal hydride locations, Pd-Pd-H, originally postulated for the solution dynamics of the complex bis-NHC dipalladium hydride [{(MesIm)(2)CH2}(2)Pd2H][PF6], and then calculate the free-energy along this coordinate. We estimate the transfer barrier-height to be about 20 kcal mol(-1) with a hydride transfer rate in the order of seconds at room temperature. We validate our DFT-MD modelling using inelastic neutron scattering which reveals anharmonicity of the hydride environment that is so pronounced that there is complete failure of the harmonic model for the hydride ligand. The simulations are extended to high temperature to bring the H-transfer to a rate that is accessible to the simulation technique.
C1 [Vanston, C. R.; Gardiner, M. G.] Univ Tasmania, Sch Phys Sci Chem, Hobart, Tas, Australia.
   [Kearley, G. J.; Edwards, A. J.; Darwish, T. A.; de Souza, N. R.] Australian Nucl Sci & Technol Org, Bragg Inst, Kirrawee Dc, NSW 2232, Australia.
   [Ramirez-Cuesta, A. J.] Oak Ridge Natl Lab, Chem & Engn Div, Oak Ridge, TN 37831 USA.
RP Gardiner, MG (reprint author), Univ Tasmania, Sch Phys Sci Chem, Private Bag 75, Hobart, Tas, Australia.
EM Michael.Gardiner@utas.edu.au
RI Ramirez-Cuesta, Timmy/A-4296-2010; 
OI Ramirez-Cuesta, Timmy/0000-0003-1231-0068; Gardiner,
   Michael/0000-0001-6373-4253
FU Access to Major Research Facilities Program (AMRFP); AINSE; University
   of Tasmania; Australian Research Council
FX We would like to acknowledge beamtime on TOSCA at the ISIS facility,
   Oxford and the National Deuteration Facility, ANSTO for access via
   proposal NDF1196. Thanks to the Access to Major Research Facilities
   Program (AMRFP) for travel funding. Thanks to AINSE (for Research Awards
   and Postgraduate Research Award to CRV), the University of Tasmania
   (scholarship support for CRV) and the Australian Research Council for
   major project funding (Discovery Grant).
NR 26
TC 1
Z9 1
U1 0
U2 8
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 177
BP 99
EP 109
DI 10.1039/c4fd00182f
PG 11
WC Chemistry, Physical
SC Chemistry
GA CG1LO
UT WOS:000353034300007
PM 25652724
ER

PT J
AU Marino, A
   Buron-Le Cointe, M
   Lorenc, M
   Toupet, L
   Henning, R
   DiChiara, AD
   Moffat, K
   Brefueld, N
   Collet, E
AF Marino, A.
   Buron-Le Cointe, M.
   Lorenc, M.
   Toupet, L.
   Henning, R.
   DiChiara, A. D.
   Moffat, K.
   Brefueld, N.
   Collet, E.
TI Out-of-equilibrium dynamics of photoexcited spin-state concentration
   waves
SO FARADAY DISCUSSIONS
LA English
DT Article
ID CROSSOVER COMPOUND; TRANSITION; COMPLEXES; SPECTROSCOPY; PHASE
AB The spin crossover compound [(FeH2L2-Me)-H-II][PF6](2) presents a two-step phase transition. In the intermediate phase, a spin state concentration wave (SSCW) appears resulting from a symmetry breaking (cell doubling) associated with a long-range order of alternating high and low spin molecular states. By combining time-resolved optical and X-ray diffraction measurements on a single crystal, we study how such a system responds to femtosecond laser excitation and we follow in real time the erasing and rewriting of the SSCW.
C1 [Marino, A.; Buron-Le Cointe, M.; Lorenc, M.; Toupet, L.; Collet, E.] Univ Rennes 1, CNRS, UMR 6251, Inst Phys Rennes, F-35042 Rennes, France.
   [Henning, R.; Moffat, K.] Univ Chicago, Ctr Adv Radiat Sources, Chicago, IL 60637 USA.
   [DiChiara, A. D.] Argonne Natl Lab, Argonne, IL 60439 USA.
   [Brefueld, N.] CEA CNRS, OMNT, F-38053 Grenoble, France.
RP Buron-Le Cointe, M (reprint author), Univ Rennes 1, CNRS, UMR 6251, Inst Phys Rennes, F-35042 Rennes, France.
EM marylise.buron@univ-rennes1.fr; eric.collet@univ-rennes1.fr
RI Lorenc, Maciej/N-7594-2014; buron-le cointe, marylise/N-7592-2014;
   Collet, Eric/N-8816-2013
OI Collet, Eric/0000-0003-0810-7411
FU CNRS; Region Bretagne; Institut Universitaire de France, Rennes
   Metropole; ANR [ANR-13-BS04-0002]; European Regional Development Fund
   (FEDER); NIH [R24 GM111072]; University of Chicago through "France and
   Chicago Collaborating in the Sciences" (FACCTS) program; DOE Office of
   Science by Argonne National Laboratory [DE-AC02-06CH11357]
FX This work was supported by the CNRS and Region Bretagne (PhD support of
   A.M.), the Institut Universitaire de France, Rennes Metropole, the ANR
   (ANR-13-BS04-0002) and the European Regional Development Fund (FEDER).
   BioCARS is funded by NIH grant R24 GM111072 to K.M. K.M. and E.C. thank
   the University of Chicago for funding through the "France and Chicago
   Collaborating in the Sciences" (FACCTS) program. 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 32
TC 6
Z9 6
U1 0
U2 11
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 177
BP 363
EP 379
DI 10.1039/c4fd00164h
PG 17
WC Chemistry, Physical
SC Chemistry
GA CG1LO
UT WOS:000353034300022
PM 25627455
ER

PT J
AU Hunt, AJ
   Matharu, AS
   King, AH
   Clark, JH
AF Hunt, Andrew J.
   Matharu, Avtar S.
   King, Alexander H.
   Clark, James H.
TI The importance of elemental sustainability and critical element recovery
SO GREEN CHEMISTRY
LA English
DT Editorial Material
C1 [Hunt, Andrew J.; Matharu, Avtar S.; Clark, James H.] Univ York, Green Chem Ctr Excellence, Dept Chem, York YO10 5DD, N Yorkshire, England.
   [King, Alexander H.] USDA, Ames Lab, Crit Mat Inst, Ames, IA 50011 USA.
RP Hunt, AJ (reprint author), Univ York, Green Chem Ctr Excellence, Dept Chem, York YO10 5DD, N Yorkshire, England.
EM andrew.hunt@york.ac.uk
RI King, Alexander/P-6497-2015; 
OI King, Alexander/0000-0001-7101-6585; Hunt, Andrew/0000-0003-3983-8313
NR 5
TC 8
Z9 8
U1 4
U2 27
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 4
BP 1949
EP 1950
DI 10.1039/c5gc90019k
PG 2
WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY
SC Chemistry; Science & Technology - Other Topics
GA CF7GL
UT WOS:000352724200001
ER

PT J
AU Mante, OD
   Rodriguez, JA
   Senanayake, SD
   Babu, SP
AF Mante, Ofei D.
   Rodriguez, Jose A.
   Senanayake, Sanjaya D.
   Babu, Suresh P.
TI Catalytic conversion of biomass pyrolysis vapors into hydrocarbon fuel
   precursors
SO GREEN CHEMISTRY
LA English
DT Article
ID C COUPLING REACTIONS; ACETIC-ACID; PHASE KETONIZATION; CARBOXYLIC-ACIDS;
   OXIDES; CERIA; OIL; KETONES
AB We report on a new pyrolytic pathway for biomass conversion to hydrocarbon fuel precursors. The process entails the conversion of multifunctional oxygenates generated from biomass pyrolysis over a metal oxide catalyst into ketonic-rich monofunctional molecules suitable for making hydrocarbon fuel components for gasoline, diesel, and jet fuel. A number of catalysts were explored, for example, anatase TiO2 nanorods, CeOx-TiO2 mixed oxides, pure CeO2, ZrO2, and MgO. Under pyrolysis conditions, ceria-based catalysts were effective in the conversion of hydroxy-carbonyls, anhydrosugars, and carboxylic acids into acetone, 2-butanone, pentanones, C6/C7 ketones, cyclopentanone, and 2-cyclopentenones. The highest carbon yield (23.5%) of ketonic precursors was achieved on the pure CeO2.
C1 [Mante, Ofei D.; Babu, Suresh P.] Brookhaven Natl Lab, Sustainable Energy Technol Dept, Upton, NY 11973 USA.
   [Rodriguez, Jose A.; Senanayake, Sanjaya D.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA.
RP Mante, OD (reprint author), Brookhaven Natl Lab, Sustainable Energy Technol Dept, Upton, NY 11973 USA.
EM nmante@bnl.gov
RI Mante, Ofei/E-8513-2014; Senanayake, Sanjaya/D-4769-2009
OI Mante, Ofei/0000-0002-0960-2943; Senanayake, Sanjaya/0000-0003-3991-4232
FU Brookhaven National Laboratory Internal Funding, LDRD project [19086]
FX The authors acknowledge financial support from Brookhaven National
   Laboratory Internal Funding, LDRD project #19086. Dr Weiqiang Han
   (formerly of the Center for Functional Nanomaterials at BNL) is
   acknowledged for the synthesis of the anatase TiO<INF>2</INF> nanorods.
   We would also like to thank Dr Shankhamala Kundu for catalyst
   impregnation efforts.
NR 27
TC 2
Z9 2
U1 7
U2 34
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 4
BP 2362
EP 2368
DI 10.1039/c4gc02238f
PG 7
WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY
SC Chemistry; Science & Technology - Other Topics
GA CF7GL
UT WOS:000352724200040
ER

PT J
AU Neupane, S
   Adhikari, S
   Wang, Z
   Ragauskas, AJ
   Pu, Y
AF Neupane, S.
   Adhikari, S.
   Wang, Z.
   Ragauskas, A. J.
   Pu, Y.
TI Effect of torrefaction on biomass structure and hydrocarbon production
   from fast pyrolysis
SO GREEN CHEMISTRY
LA English
DT Article
ID CATALYTIC FAST PYROLYSIS; BIO-OIL; LOBLOLLY-PINE; LIGNIN; CELLULOSE;
   WOOD; LEVOGLUCOSAN; PRETREATMENT; TEMPERATURE; CHEMISTRY
AB Torrefaction has been shown to improve the chemical composition of bio-oils produced from fast pyrolysis by lowering its oxygen content and enhancing the aromatic yield. A Py-GC/MS study was employed to investigate the effect of torrefaction temperatures (225, 250 and 275 degrees C) and residence times (15, 30 and 45 min) on product distribution from non-catalytic and H(+)ZSM-5 catalyzed pyrolysis of pinewood. During torrefaction, structural transformations in biomass constitutive polymers: hemicellulose, cellulose and lignin took place, which were evaluated using component analysis, solid state CP/MAS C-13 NMR and XRD techniques. Torrefaction caused deacetylation and decomposition of hemicellulose, cleavage of aryl ether linkages and demethoxylation of lignin, degradation of cellulose and an overall increase in aromaticity of biomass, all of which affected the product yield from pyrolysis of torrefied biomass. For non-catalytic pyrolysis, selectivity of phenolic compounds increased with an increase in torrefaction severity while that of furan compounds decreased. In the case of catalytic pyrolysis, the sample torrefied at 225 degrees C-30 min and 250 degrees C-15 min resulted in a significant increase in aromatic hydrocarbon (HC) and also total carbon yield (approx. 1.6 times higher) as compared to catalytic pyrolysis of non-torrefied pine. Cleavage of aryl ether linkages and demethoxylation in lignin due to torrefaction caused increased yield of phenolic compounds, which in the presence of a catalyst were dehydrated to form aromatic HC.
C1 [Neupane, S.; Adhikari, S.; Wang, Z.] Auburn Univ, Biosyst Engn Dept, Auburn, AL 36849 USA.
   [Ragauskas, A. J.] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA.
   [Pu, Y.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA.
RP Neupane, S (reprint author), Auburn Univ, Biosyst Engn Dept, Auburn, AL 36849 USA.
EM sushil.adhikari@auburn.edu
RI Pu, Yunqiao/H-3206-2016
OI Pu, Yunqiao/0000-0003-2554-1447
FU National Science Foundation [NSF-CBET-1333372]
FX The authors acknowledge the National Science Foundation
   (NSF-CBET-1333372) for funding this study. Also, the authors would like
   to thank Mr Chad Carter for preparing torrefied biomass samples for this
   study. However, only the authors are responsible for any remaining
   errors in this paper.
NR 49
TC 19
Z9 19
U1 6
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 4
BP 2406
EP 2417
DI 10.1039/c4gc02383h
PG 12
WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY
SC Chemistry; Science & Technology - Other Topics
GA CF7GL
UT WOS:000352724200046
ER

PT J
AU Schwaiger, N
   Elliott, DC
   Ritzberger, J
   Wang, H
   Pucher, P
   Siebenhofer, M
AF Schwaiger, N.
   Elliott, D. C.
   Ritzberger, J.
   Wang, H.
   Pucher, P.
   Siebenhofer, M.
TI Hydrocarbon liquid production via the bioCRACK process and catalytic
   hydroprocessing of the product oil
SO GREEN CHEMISTRY
LA English
DT Article
ID BIO-OIL; BIOCHAR LIQUEFACTION; PHASE PYROLYSIS
AB Continuous hydroprocessing of liquid phase pyrolysis Bio-oil, provided by BDI-BioEnergy International bioCRACK pilot plant at OMV Refinery in Schwechat/Vienna Austria was investigated. These hydroprocessing tests showed promising results using catalytic hydroprocessing strategies developed for unfractionated Bio-oil. A sulfided base metal catalyst (CoMo on Al2O3) was evaluated. The bed of catalyst was operated at 400 degrees C in a continuous-flow reactor at a pressure of 12.1 MPa with flowing hydrogen. The condensed liquid products were analyzed and found that the hydrocarbon liquid was significantly hydrotreated so that nitrogen and sulfur were below the level of detection (<0.05), while the residual oxygen ranged from 0.7 to 1.2%. The density of the products varied from 0.71 g mL(-1) up to 0.79 g mL(-1) with a correlated change of the hydrogen to carbon atomic ratio from 2.1 down to 1.9. The product quality remained high throughout the extended tests suggesting minimal loss of catalyst activity through the test. These tests provided the data needed to assess the quality of liquid fuel products obtained from the bioCRACK process as well as the activity of the catalyst for comparison with products obtained from hydrotreated fast pyrolysis Bio-oils from fluidized-bed operation.
C1 [Schwaiger, N.; Siebenhofer, M.] Graz Univ Technol, Cent Lab Biobased Prod, NAWI Graz, Inst Chem Engn & Environm Technol, A-8010 Graz, Austria.
   [Elliott, D. C.; Wang, H.] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Schwaiger, N.; Ritzberger, J.; Pucher, P.] BDI BioEnergy Int AG, A-8074 Graz, Austria.
RP Schwaiger, N (reprint author), Graz Univ Technol, Cent Lab Biobased Prod, NAWI Graz, Inst Chem Engn & Environm Technol, Inffeldgasse 25-C, A-8010 Graz, Austria.
EM nikolaus.schwaiger@tugraz.at
FU U.S. Department of Energy, Bio-oil Stabilization and Commoditization FOA
   at the Pacific Northwest National Laboratory [0686, DE-AC05-76RL01830];
   BDI-BioEnergy International AG
FX This research work was supported by BDI-BioEnergy International AG under
   Work-For-Others contract. The preparation of the publication was
   performed with support from the U.S. Department of Energy as part of the
   Bio-oil Stabilization and Commoditization FOA #0686 under Contract No.
   DE-AC05-76RL01830 at the Pacific Northwest National Laboratory. The
   authors gratefully acknowledge the support of the Bioenergy Technologies
   Office and program manager Prasad Gupta. Suh-Jane Lee and Asanga
   Padmaperuma are acknowledged for their participation in the operations
   of the minihydrotreater.
NR 19
TC 6
Z9 6
U1 1
U2 19
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9262
EI 1463-9270
J9 GREEN CHEM
JI Green Chem.
PY 2015
VL 17
IS 4
BP 2487
EP 2494
DI 10.1039/c4gc02344g
PG 8
WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY
SC Chemistry; Science & Technology - Other Topics
GA CF7GL
UT WOS:000352724200055
ER

PT S
AU Oktem, R
   Dafflon, B
   Peterson, JE
   Hubbard, SS
AF Oektem, Rusen
   Dafflon, Baptiste
   Peterson, John E.
   Hubbard, Susan S.
BE Lam, EY
   Niel, KS
TI Monitoring Arctic Landscape Variation by Pole and Kite Mounted Cameras
SO IMAGE PROCESSING: MACHINE VISION APPLICATIONS VIII
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Image Processing - Machine Vision Applications VIII
CY FEB 10-11, 2015
CL San Francisco, CA
SP Soc Imaging Sci & Technol, SPIE
DE vegetation monitoring; landscape monitoring; segmentation; feature
   extraction
AB Optic surveillance is an important part of monitoring environmental changes in various ecological settings. Although remote sensing provides extensive data, its resolution is yet not sufficient for scientific research focusing on small spatial scale landscape variations. We are interested in exploiting high resolution image data to observe and investigate the landscape variations at a small spatial scale arctic corridor in Barrow, AK, as part of the DOE Next-Generation Ecosystem Experiments (NGEE-Arctic). A 35 m transect is continuously imaged by two separate pole mounted consumer grade stationary cameras, one capturing in NIR and the other capturing in visible range, starting from June to August in 2014. Surface and subsurface features along this 35 m transect are also sampled by electrical resistivity tomography (ERT), temperature loggers and water content reflectometers. We track the behavioral change along this transect by collecting samples from the pole images and look for a relation between the image features and electrical conductivity. Results show that the correlation coefficient between inferred vegetation indices and soil electrical resistivity (closely related to water content) increased during the growing season, reaching a correlation of 0.89 at the peak of the vegetation. To extrapolate such results to a larger scale, we use a high resolution RGB map of a 500x40 m corridor at this site, which is occasionally obtained using a low-altitude kite mounted consumer grade (RGB) camera. We introduce a segmentation algorithm that operates on the mosaic generated from the kite images to classify the landscape features of the corridor.
C1 [Oektem, Rusen] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA.
   [Dafflon, Baptiste; Peterson, John E.; Hubbard, Susan S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
RP Oktem, R (reprint author), Univ Calif Berkeley, Dept Earth & Planetary Sci, 307 Mc Cone Hall, Berkeley, CA 94720 USA.
EM roktem@lbl.gov
RI Dafflon, Baptiste/G-2441-2015; Hubbard, Susan/E-9508-2010
NR 6
TC 0
Z9 0
U1 2
U2 8
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-495-0
J9 PROC SPIE
PY 2015
VL 9405
AR 940505
PG 7
WC Computer Science, Artificial Intelligence; Optics; Imaging Science &
   Photographic Technology
SC Computer Science; Optics; Imaging Science & Photographic Technology
GA BC5JO
UT WOS:000353328200003
ER

PT S
AU Ruggiero, C
   Ross, A
   Porter, R
AF Ruggiero, Christy
   Ross, Amy
   Porter, Reid
BE Lam, EY
   Niel, KS
TI Segmentation and Learning in the Quantitative Analysis of Microscopy
   Images
SO Image Processing: Machine Vision Applications VIII
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Image Processing - Machine Vision Applications VIII
CY FEB 10-11, 2015
CL San Francisco, CA
SP Soc Imaging Sci & Technol, SPIE
DE segmentation; supervised segmentation; image quantification; microscopy;
   material science
ID INTERACTIVE SEGMENTATION; SCIENCE
AB In material science and bio-medical domains the quantity and quality of microscopy images is rapidly increasing and there is a great need to automatically detect, delineate and quantify particles, grains, cells, neurons and other functional " objects" within these images. These are challenging problems for image processing because of the variability in object appearance that inevitably arises in real world image acquisition and analysis. One of the most promising (and practical) ways to address these challenges is interactive image segmentation. These algorithms are designed to incorporate input from a human operator to tailor the segmentation method to the image at hand. Interactive image segmentation is now a key tool in a wide range of applications in microscopy and elsewhere. Historically, interactive image segmentation algorithms have tailored segmentation on an image-by-image basis, and information derived from operator input is not transferred between images. But recently there has been increasing interest to use machine learning in segmentation to provide interactive tools that accumulate and learn from the operator input over longer periods of time. These new learning algorithms reduce the need for operator input over time, and can potentially provide a more dynamic balance between customization and automation for different applications. This paper reviews the state of the art in this area, provides a unified view of these algorithms, and compares the segmentation performance of various design choices.
C1 [Ruggiero, Christy] Los Alamos Natl Lab, Nucl Engn & Nonproliferat, Los Alamos, NM 87545 USA.
   [Ross, Amy] Los Alamos Natl Lab, Nucl Mat Sci, Los Alamos, NM 87545 USA.
   [Porter, Reid] Los Alamos Natl Lab, Intelligence & Space Res, Los Alamos, NM 87545 USA.
RP Ruggiero, C (reprint author), Los Alamos Natl Lab, Nucl Engn & Nonproliferat, POB 1663, Los Alamos, NM 87545 USA.
EM rporter@lanl.gov
NR 25
TC 0
Z9 0
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 978-1-62841-495-0
J9 PROC SPIE
PY 2015
VL 9405
AR 94050L
PG 9
WC Computer Science, Artificial Intelligence; Optics; Imaging Science &
   Photographic Technology
SC Computer Science; Optics; Imaging Science & Photographic Technology
GA BC5JO
UT WOS:000353328200017
ER

PT J
AU Garanin, SF
   Kuznetsov, SD
   Reinovsky, RE
AF Garanin, S. F.
   Kuznetsov, S. D.
   Reinovsky, R. E.
TI Feasibility of warm dense matter generation using aluminum and copper
   foil electric explosion under the PHELIX facility current drive
SO JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS
LA English
DT Article
DE warm dense matter; equation of state; electric explosion; Joule heating
AB This paper investigates the feasibility of using the PHELIX facility for generation of warm dense matter (WDM), i.e., substance at densities of the order of 0.01-1.00 of the solid matter density and a temperature of 1-10 eV, by electric explosion of a thin cylindrical metal foil enclosed in an insulator. It has been shown this system can be used to produce a significant volume of uniform WDM with a density of 0.1-1.0 g/cm(3) and a temperature of 3-4 eV, sufficient for electrical measurements. A method of determining WDM parameters based on electrical measurements and foil boundary velocimetry is described.
C1 [Garanin, S. F.; Kuznetsov, S. D.] Russian Federat Nucl Ctr, Inst Expt Phys VNIIEF, Sarov 607188, Russia.
   [Reinovsky, R. E.] Los Alamos Natl Lab, Los Alamos, NM USA.
RP Garanin, SF (reprint author), Russian Federat Nucl Ctr, Inst Expt Phys VNIIEF, Sarov 607188, Russia.
EM sfgar@vniief.ru; S.D.Kuznetsov@vniief.ru; bobr@lanl.gov
NR 13
TC 0
Z9 0
U1 0
U2 3
PU MAIK NAUKA/INTERPERIODICA/SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA
SN 0021-8944
EI 1573-8620
J9 J APPL MECH TECH PH+
JI J. Appl. Mech. Tech. Phys.
PD JAN
PY 2015
VL 56
IS 1
BP 10
EP 15
DI 10.1134/S0021894415010022
PG 6
WC Mechanics; Physics, Applied
SC Mechanics; Physics
GA CF9QB
UT WOS:000352899300002
ER

PT J
AU Yin, WJ
   Yang, JH
   Kang, J
   Yan, YF
   Wei, SH
AF Yin, Wan-Jian
   Yang, Ji-Hui
   Kang, Joongoo
   Yan, Yanfa
   Wei, Su-Huai
TI Halide perovskite materials for solar cells: a theoretical review
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Review
ID HOLE-CONDUCTOR-FREE; METHYLAMMONIUM LEAD IODIDE; QUASI-RANDOM
   STRUCTURES; ELECTRONIC-PROPERTIES; HIGH-EFFICIENCY; 1ST-PRINCIPLES
   CALCULATION; PHOTOVOLTAIC MATERIALS; SEQUENTIAL DEPOSITION;
   STRUCTURAL-PROPERTIES; BROMIDE PEROVSKITE
AB Halide perovskites have recently emerged as promising materials for low-cost, high-efficiency solar cells. The efficiency of perovskite-based solar cells has increased rapidly, from 3.8% in 2009 to 19.3% in 2014, by using the all-solid-state thin-film architecture and engineering cell structures with mixed-halide perovskites. The emergence of perovskite solar cells revolutionized the field not only because of their rapidly increased efficiency, but also flexibility in material growth and architecture. The superior performance of the perovskite solar cells suggested that perovskite materials possess intrinsically unique properties. In this review, we summarize recent theoretical investigations into the structural, electrical, and optical properties of halide perovskite materials in relation to their applications in solar cells. We also discuss some current challenges of using perovskites in solar cells, along with possible theoretical solutions.
C1 [Yin, Wan-Jian; Yang, Ji-Hui; Kang, Joongoo; Wei, Su-Huai] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Yin, Wan-Jian; Yan, Yanfa] Univ Toledo, Dept Phys & Astron, Toledo, OH 43606 USA.
RP Yin, WJ (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.
EM wan-jian.yin@nrel.gov; suhuai.wei@nrel.gov
RI Yin, Wanjian/F-6738-2013
FU U.S. Department of Energy [DE-AC36-08GO28308]; National Renewable Energy
   Laboratory; DOE Office of Energy Efficiency and Renewable Energy; Office
   of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; Ohio
   Research Scholar Program
FX This research was funded by the U.S. Department of Energy under Grant
   no. DE-AC36-08GO28308 with the National Renewable Energy Laboratory.
   Funding for the work was provided by the DOE Office of Energy Efficiency
   and Renewable Energy. This work used the NREL Peregrine Supercomputer,
   the Ohio Supercomputer Center and the National Energy Research
   Scientific Computing Center, which is supported by the Office of Science
   of the U.S. Department of Energy under Contract no. DE-AC02-05CH11231.
   Y.Y. acknowledges the support of the Ohio Research Scholar Program.
NR 138
TC 171
Z9 171
U1 106
U2 559
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 17
BP 8926
EP 8942
DI 10.1039/c4ta05033a
PG 17
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CG6OF
UT WOS:000353420800002
ER

PT J
AU Zhao, YX
   Zhu, K
AF Zhao, Yixin
   Zhu, Kai
TI Three-step sequential solution deposition of PbI2-free CH3NH3PbI3
   perovskite
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID ORGANOMETAL HALIDE PEROVSKITES; SOLUTION-PROCESSED PEROVSKITE;
   SENSITIZED SOLAR-CELL; CHARGE-TRANSPORT; EFFICIENT; TIO2; RECOMBINATION;
   PHOTOVOLTAICS
AB We demonstrate a three-step sequential solution process to prepare PbI2-free CH3NH3PbI3 perovskite films. In this three-step method, a thermally unstable stoichiometric PbI2 center dot CH3NH3Cl precursor film is first deposited on the mesoporous TiO2 substrate, followed by thermal decomposition to form PbI2, which is finally converted into CH3NH3PbI3 by dipping in a regular isopropanol solution of CH3NH3I at room temperature. In comparison to the two-step approach using similar processing conditions, the three-step method enables the formation of the PbI2 film through the thermal decomposition of the PbI2 center dot CH3NH3Cl precursor film. This facilitates a rapid conversion of PbI2 to CH3NH3PbI3 without any traceable residue PbI2 in the final conversion step, leading to an improved device performance.
C1 [Zhao, Yixin] Shanghai Jiao Tong Univ, Sch Environm Sci & Engn, Shanghai 200240, Peoples R China.
   [Zhu, Kai] Natl Renewable Energy Lab, Chem & Mat Sci Ctr, Golden, CO 80401 USA.
RP Zhao, YX (reprint author), Shanghai Jiao Tong Univ, Sch Environm Sci & Engn, 800 Dongchuan Rd, Shanghai 200240, Peoples R China.
EM yixin.zhao@sjtu.edu.cn; kai.zhu@nrel.gov
RI Zhao, Yixin/D-2949-2012
FU NSFC [51372151, 21303103]; U.S. Department of Energy/National Renewable
   Energy Laboratory's Laboratory Directed Research and Development (LDRD)
   program [DE-AC36-08GO28308]
FX YZ is thankful for the support of the NSFC (Grant 51372151 and
   21303103). KZ acknowledges the support by the U.S. Department of
   Energy/National Renewable Energy Laboratory's Laboratory Directed
   Research and Development (LDRD) program under Contract no.
   DE-AC36-08GO28308.
NR 30
TC 30
Z9 32
U1 9
U2 70
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 17
BP 9086
EP 9091
DI 10.1039/c4ta05384b
PG 6
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CG6OF
UT WOS:000353420800017
ER

PT J
AU Zhou, YY
   Yang, MJ
   Vasiliev, AL
   Garces, HF
   Zhao, YX
   Wang, D
   Pang, SP
   Zhu, K
   Padture, NP
AF Zhou, Yuanyuan
   Yang, Mengjin
   Vasiliev, Alexander L.
   Garces, Hector F.
   Zhao, Yixin
   Wang, Dong
   Pang, Shuping
   Zhu, Kai
   Padture, Nitin P.
TI Growth control of compact CH3NH3PbI3 thin films via enhanced solid-state
   precursor reaction for efficient planar perovskite solar cells
SO Journal of Materials Chemistry A
LA English
DT Article
ID VAPOR-DEPOSITION; HOLE-CONDUCTOR; HETEROJUNCTION; IODIDE; CHEMISTRY;
   LENGTHS; LIGHT
AB CH3NH3PbI3 (MAPbI(3)) perovskite thin films that are solution-processed using either a one-step or two-step conventional method typically contain a significant number of defects (voids, pinholes) or PbI2 impurities, which have a detrimental effect on the performance of planar perovskite solar cells (PSCs) fabricated using those films. To overcome this issue, we show that enhancement of the solid-state reaction between inorganic-organic precursors is an effective route for the growth of compact, phase-pure MAPbI(3) perovskite thin films with no voids or pinholes. To ensure uniform solid-state conversion (MAI + PbI2 -> MAPbI(3)) across the entire film thickness, a new successive spin coating/annealing (SSCA) process is used, where MAI is repeatedly infiltrated into a nanoporous PbI2 film, followed by thermal annealing. The mechanisms involved in the SSCA process are elucidated by monitoring the evolution of the phases during the reaction. Owing to these desirable characteristics (high-purity, full-coverage, enhanced smoothness and compactness) of the SSCA MAPbI(3) films, planar PSCs based on these perovskite thin films delivered a maximum power conversion efficiency (PCE) close to 15%. Furthermore, PSCs fabricated using partially converted nanoporous PbI2 thin films delivered a surprising PCE approaching 10%, suggesting continuous MAPbI(3) phase formation throughout the entire film at each spin coating/annealing process. The advantages gained from enhancing the solid-state precursor reactions allow better control of the growth of the perovskite making the SSCA process more robust.
C1 [Zhou, Yuanyuan; Vasiliev, Alexander L.; Garces, Hector F.; Padture, Nitin P.] Brown Univ, Sch Engn, Providence, RI 02912 USA.
   [Yang, Mengjin; Zhu, Kai] Natl Renewable Energy Lab, Chem & Mat Sci Ctr, Golden, CO 80401 USA.
   [Zhao, Yixin] Shanghai Jiao Tong Univ, Sch Environm Sci & Engn, Shanghai 200240, Peoples R China.
   [Wang, Dong; Pang, Shuping] Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China.
RP Padture, NP (reprint author), Brown Univ, Sch Engn, Providence, RI 02912 USA.
EM nitin_padture@brown.edu
RI Zhao, Yixin/D-2949-2012; Zhou, Yuanyuan/G-2173-2011; Vasiliev,
   Alexander/E-9855-2014; Padture, Nitin/A-9746-2009
OI Zhou, Yuanyuan/0000-0002-8364-4295; Vasiliev,
   Alexander/0000-0001-7884-4180; Padture, Nitin/0000-0001-6622-8559
FU National Science Foundation [DMR-1305913]; Brown University Graduate
   School; U.S. Department of Energy [DE-AC36-08-GO28308]; U.S. Department
   of Energy (DOE) SunShot Initiative [DE-FOA-0000990]
FX This study was supported by a grant from the National Science Foundation
   (Grant no. DMR-1305913) and the Brown University Graduate School, and
   the work at the National Renewable Energy Laboratory was supported by
   the U.S. Department of Energy under Contract no. DE-AC36-08-GO28308.
   M.Y. and K.Z. acknowledge the support by the U.S. Department of Energy
   (DOE) SunShot Initiative under the Next Generation Photovoltaics 3
   program (DE-FOA-0000990). The authors' thank Prof. S. Kim, Mr P. Liu,
   Prof. D. Pacifici, and Mr M. Strauss of Brown University for the
   experimental assistance and fruitful discussions.
NR 37
TC 39
Z9 40
U1 23
U2 124
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 17
BP 9249
EP 9256
DI 10.1039/c4ta07036d
PG 8
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CG6OF
UT WOS:000353420800042
ER

PT J
AU Manbeck, GF
   Fujita, E
AF Manbeck, Gerald F.
   Fujita, Etsuko
TI A review of iron and cobalt porphyrins, phthalocyanines and related
   complexes for electrochemical and photochemical reduction of carbon
   dioxide
SO JOURNAL OF PORPHYRINS AND PHTHALOCYANINES
LA English
DT Review
DE CO2 reduction; porphyrin; phthalocyanine; cobalt; iron
ID GAS-DIFFUSION ELECTRODES; ELECTROCATALYTIC CO2 REDUCTION; METAL
   PHTHALOCYANINES; GLASSY-CARBON; MOLECULAR CATALYSTS; HOMOGENEOUS
   CATALYSIS; GRAPHITE ELECTRODE; FUEL-CELLS; ELECTROREDUCTION;
   TETRAPHENYLPORPHYRIN
AB This review summarizes research on the electrochemical and photochemical reduction of CO2 using a variety of iron and cobalt porphyrins, phthalocyanines and related complexes. Metalloporphyrins and metallophthalocyanines are visible light absorbers with extremely large extinction coefficients. However, yields of photochemically-generated active catalysts for CO2 reduction are typically low owing to the requirement of a second photoinduced electron. This requirement is not relevant to the case of electrochemical CO2 reduction. Recent progress on efficient and stable electrochemical systems includes the use of FeTPP catalysts that have prepositioned phenyl OH groups in their second coordination spheres. This has led to remarkable progress in carrying out coupled proton-electron transfer reactions for CO2 reduction. Such ground-breaking research has to be continued in order to produce renewable fuels in an economically feasible manner.
C1 [Manbeck, Gerald F.; Fujita, Etsuko] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA.
RP Manbeck, GF (reprint author), Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA.
EM gmanbeck@bnl.gov; fujita@bnl.gov
FU U.S. Department of Energy, Office of Science, Office of Basic Energy
   Sciences [DE-AC02-98CH10886]
FX We thank Drs. James T. Muckerman and David C. Grills for careful reading
   of this manuscript. The work at Brookhaven National Laboratory was
   carried out under contract DE-AC02-98CH10886 with the U.S. Department of
   Energy, Office of Science, Office of Basic Energy Sciences.
NR 84
TC 17
Z9 17
U1 50
U2 210
PU WORLD SCI PUBL CO INC
PI HACKENSACK
PA 27 WARREN ST, STE 401-402, HACKENSACK, NJ 07601 USA
SN 1088-4246
EI 1099-1409
J9 J PORPHYR PHTHALOCYA
JI J. Porphyr. Phthalocyanines
PD JAN-MAR
PY 2015
VL 19
IS 1-3
BP 45
EP 64
DI 10.1142/S1088424615300013
PG 20
WC Chemistry, Multidisciplinary
SC Chemistry
GA CF6CK
UT WOS:000352644100006
ER

PT J
AU Eroglu, D
   Zavadil, KR
   Gallagher, KG
AF Eroglu, Damla
   Zavadil, Kevin R.
   Gallagher, Kevin G.
TI Critical Link between Materials Chemistry and Cell-Level Design for High
   Energy Density and Low Cost Lithium-Sulfur Transportation Battery
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID S BATTERIES; POLYSULFIDE SHUTTLE; CARBON NANOFIBERS; ELECTROLYTE;
   PERFORMANCE; CAPACITY; CATHODE; SPECTROSCOPY; STABILITY; LIFE
AB A materials-to-system analysis for the lithium-sulfur (Li-S) electric vehicle battery is presented that identifies the key electrode and cell design considerations from reports of materials chemistry. The resulting systems-level energy density, specific energy and battery price as a function of these parameters is projected. Excess lithium metal amount at the anode and useable specific capacity, electrolyte volume fraction, sulfur to carbon ratio and reaction kinetics at the cathode are all shown to be critical for the high energy density and low cost requirements. Electrode loading is determined as a key parameter to relate the battery price for useable energy to the investigated design considerations. The presented analysis proposes that electrode loadings higher than 8 mAh/cm(2) (similar to 7 mg S/cm(2)) are necessary for Li-S systems to exhibit the high energy density and low cost required for transportation applications. Stabilizing the interface of lithium metal at the required current densities and areal capacities while simultaneously maintaining cell capacity with high sulfur loading in an electrolyte starved cathode are identified as the key barriers for ongoing research and development efforts to address. (C) The Author(s) 2015. All rights reserved.
C1 [Eroglu, Damla; Gallagher, Kevin G.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
   [Zavadil, Kevin R.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
EM damlaeroglu@gmail.com
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 laboratory
   [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. 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.
NR 49
TC 22
Z9 22
U1 16
U2 53
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 6
BP A982
EP A990
DI 10.1149/2.0611506jes
PG 9
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CG1BZ
UT WOS:000353009300028
ER

PT J
AU Higa, K
   Srinivasan, V
AF Higa, Kenneth
   Srinivasan, Venkat
TI Stress and Strain in Silicon Electrode Models
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID LITHIUM-ION BATTERIES; CARBON-COATED SI; NEGATIVE ELECTRODES; ANODE
   MATERIAL; FRACTURE; INSERTION; LITHIATION; PARTICLES; NANOWIRES; BINDER
AB While the high capacity of silicon makes it an attractive negative electrode for Li-ion batteries, the associated large volume change results in fracture and capacity fade. Composite electrodes incorporating silicon have additional complexity, as active material is attached to surrounding material which must likewise experience significant volume change. In this paper, a finite-deformation model is used to explore, for the first time, mechanical interactions between a silicon particle undergoing lithium insertion, and attached binder material. Simulations employ an axisymmetric model system in which solutions vary in two spatial directions and shear stresses develop at interfaces between materials. The mechanical response of the amorphous active material is dependent on lithium concentration, and an equation of state incorporating reported volume expansion data is used. Simulations explore the influence of active material size and binder stiffness, and suggest delamination as an additional mode of material damage. Computed strain energies and von Mises equivalent stresses are in physically-relevant ranges, comparable to reported yield stresses and adhesion energies, and predicted trends are largely consistent with reported experimental results. It is hoped that insights from this work will support the design of more robust silicon composite electrodes. (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.orylicenses/by/4.0/), which permits unrestricted reuse of the work in any medium, provided the original work is properly cited. All rights reserved.
C1 [Higa, Kenneth; Srinivasan, Venkat] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Higa, K (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
EM KHiga@lbl.gov
FU Energy Efficiency and Renewable Energy, Office of Vehicle Technologies
   of the U.S. Department of Energy under the Batteries for Advanced
   Transportation Technologies (BATT) Program [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.
NR 41
TC 11
Z9 11
U1 10
U2 50
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 6
BP A1111
EP A1122
DI 10.1149/2.0091507jes
PG 12
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CG1BZ
UT WOS:000353009300044
ER

PT J
AU Martin, MA
   Chen, CF
   Mukherjee, PP
   Pannala, S
   Dietiker, JF
   Turner, JA
   Ranjan, D
AF Martin, Michael A.
   Chen, Chien-Fan
   Mukherjee, Partha P.
   Pannala, Sreekanth
   Dietiker, Jean-Francois
   Turner, John A.
   Ranjan, Devesh
TI Morphological Influence in Lithium-Ion Battery 3D Electrode
   Architectures
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID FINITE-ELEMENT-ANALYSIS; RECHARGEABLE BATTERIES; FRACTAL ELECTRODES;
   ENERGY-STORAGE; INSERTION CELL; MICROBATTERIES; MODEL; ELECTROCHEMISTRY;
   FABRICATION; RELAXATION
AB The performance of lithium-ion batteries is limited by suboptimal energy density and power capability. A feasible approach is designing 3D electrode architectures where lithium ion transport in the electrolyte and active material can be optimized for improving the energy/power density. In this study, the influence of active material morphology and 3D electrode configurations is investigated with particular emphasis on solid-state transport and resulting implications on the performance. A morphology-detailed computational modeling is presented which simulates lithium transport in disparate 3D electrode configurations. The resulting lithium concentration in the 3D electrode constructs during discharging, relaxation, and charging process reveal a local sate of charge map. This is correlated with the electrode performance. This study demonstrates the role of active particle morphology and 3D architecture on the electrode relaxation behavior, which determines the resulting concentration gradient and performance. (C) 2015 The Electrochemical Society. All rights reserved.
C1 [Martin, Michael A.; Chen, Chien-Fan; Mukherjee, Partha P.; Ranjan, Devesh] Texas A&M Univ, Dept Mech Engn, College Stn, TX 77843 USA.
   [Pannala, Sreekanth; Turner, John A.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
   [Dietiker, Jean-Francois] Natl Energy Technol Lab, Morgantown, WV 26507 USA.
   [Dietiker, Jean-Francois] W Virginia Univ, Corp Res, Morgantown, WV 26507 USA.
RP Martin, MA (reprint author), Texas A&M Univ, Dept Mech Engn, College Stn, TX 77843 USA.
EM pmukherjee@tamu.edu; pannalas@ornl.gov; devesh.ranjan@me.gatech.edu
OI Ranjan, Devesh/0000-0002-1231-9313; Turner, John/0000-0003-2521-4091
FU A&M University faculty research initiation grant; ORNL LDRD program; Oak
   Ridge National Laboratory
FX Financial support from Texas A&M University faculty research initiation
   grant and ORNL LDRD program is gratefully acknowledged. PPM acknowledges
   Oak Ridge National Laboratory for the summer research fellowship offered
   to MAM during which part of the work was performed. PPM also
   acknowledges Malcolm Stein IV for his help with manuscript editing.
NR 60
TC 3
Z9 3
U1 3
U2 25
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 6
BP A991
EP A1002
DI 10.1149/2.0631506jes
PG 12
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CG1BZ
UT WOS:000353009300029
ER

PT J
AU Northrop, PWC
   Pathak, M
   Rife, D
   De, S
   Santhanagopalan, S
   Subramanian, VR
AF Northrop, Paul W. C.
   Pathak, Manan
   Rife, Derek
   De, Sumitava
   Santhanagopalan, Shriram
   Subramanian, Venkat R.
TI Efficient Simulation and Model Reformulation of Two-Dimensional
   Electrochemical Thermal Behavior of Lithium-Ion Batteries
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID GENERAL ENERGY-BALANCE; HEAT-GENERATION; CAPACITY FADE; LITHIUM/POLYMER
   BATTERY; MATHEMATICAL-MODEL; POLYMER BATTERIES; STRESS GENERATION;
   MANGANESE OXIDE; INSERTION CELL; SYSTEMS
AB Lithium-ion batteries are an important technology to facilitate efficient energy storage and enable a shift from petroleum based energy to more environmentally benign sources. Such systems can be utilized most efficiently if good understanding of performance can be achieved for a range of operating conditions. Mathematical models can be useful to predict battery behavior to allow for optimization of design and control, An analytical solution is ideally preferred to solve the equations of a mathematical model, as it eliminates the error that arises when using numerical techniques and is usually computationally cheap. An analytical solution provides insight into the behavior of the system and also explicitly shows the effects of different parameters on the behavior. However, most engineering models, including the majority of battery models, cannot be solved analytically due to non-linearities in the equations and state dependent transport and kinetic parameters. The numerical method used to solve the system of equations describing a battery operation can have a significant impact on the computational cost of the simulation. In this paper, a model reformulation of the porous electrode pseudo three dimensional (P3D) which significantly reduces the computational cost of lithium ion battery simulation, while maintaining high accuracy, is discussed. This reformulation enables the use of the P3D model into applications that would otherwise be too computationally expensive to justify its use, such as online control, optimization, and parameter estimation. Furthermore, the P3D model has proven to be robust enough to allow for the inclusion of additional physical phenomena as understanding improves. In this paper, the reformulated model is used to allow for more complicated physical phenomena to be considered for study, including thermal effects. (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [Northrop, Paul W. C.] CFD Res Corp, Biomed & Energy Technol, Huntsville, AL 35806 USA.
   [Pathak, Manan; Subramanian, Venkat R.] Univ Washington, Seattle, WA 98105 USA.
   [Rife, Derek; De, Sumitava] Washington Univ, Dept Energy Environm & Chem Engn, St Louis, MO 63130 USA.
   [Santhanagopalan, Shriram] Natl Renewable Energy Lab, Transportat & Hydrogen Syst Ctr, Golden, CO 80401 USA.
   [Subramanian, Venkat R.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Northrop, PWC (reprint author), CFD Res Corp, Biomed & Energy Technol, Huntsville, AL 35806 USA.
EM vsubram@uw.edu
RI DE, SUMITAVA/H-6608-2016
OI DE, SUMITAVA/0000-0002-2711-082X
NR 64
TC 3
Z9 3
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 6
BP A940
EP A951
DI 10.1149/2.0341506jes
PG 12
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CG1BZ
UT WOS:000353009300023
ER

PT J
AU Rinaldo, SG
   Gallagher, KG
   Long, BR
   Croy, JR
   Bettge, M
   Abraham, DP
   Bareno, J
   Dees, DW
AF Rinaldo, Steven G.
   Gallagher, Kevin G.
   Long, Brandon R.
   Croy, Jason R.
   Bettge, Martin
   Abraham, Daniel P.
   Bareno, Javier
   Dees, Dennis W.
TI Physical Theory of Voltage Fade in Lithium- and Manganese-Rich
   Transition Metal Oxides
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID MONTE-CARLO SIMULATION; LATTICE-GAS MODEL; ELECTROCHEMICAL-CELLS;
   ENERGY-DENSITY; 1ST PRINCIPLES; ION BATTERIES; CATHODE; INTERCALATION;
   ELECTRODES; HYSTERESIS
AB Lithium- and manganese-rich (LMR) transition metal oxide cathodes are of interest for lithium-ion battery applications due to their increased energy density and decreased cost. However, the advantages in energy density and cost are offset, in part, due to the phenomena of voltage fade. Specifically, the voltage profiles (voltage as a function of capacity) of LMR cathodes transform from a high energy configuration to a lower energy configuration as they are repeatedly charged (Li removed) and discharged (Li inserted). We propose a physical model of voltage fade that accounts for the emergence of a low voltage Li phase due to the introduction of transition metal ion defects within a parent Li phase. The phenomenological model was re-cast in a general form and experimental LMR charge profiles were de-convoluted to extract the evolutionary behavior of various components of LMR capacitance profiles. Evolution of the voltage fade component was found to follow a universal growth curve with a maximal voltage fade capacity of approximate to 120% of the initial total capacity. (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [Rinaldo, Steven G.; Gallagher, Kevin G.; Long, Brandon R.; Croy, Jason R.; Bettge, Martin; Abraham, Daniel P.; Bareno, Javier; Dees, Dennis W.] Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA.
RP Rinaldo, SG (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA.
EM rinaldo@anl.gov
FU Vehicle Technologies Program, Hybrid and Electric Systems; Argonne, a
   U.S. Department of Energy Office of Science Laboratory
   [DE-AC02-06CH11357]
FX Support from the Vehicle Technologies Program, Hybrid and Electric
   Systems, in particular David Howell, Peter Faguy, and Tien Duong at the
   U.S. Department of Energy, Office of Energy Efficiency and Renewable
   Energy, is gratefully acknowledged. 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. We would also like to thank Mahalingam Balasubramanian for
   insightful discussions.
NR 34
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Z9 6
U1 2
U2 33
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 6
BP A897
EP A904
DI 10.1149/2.0181506jes
PG 8
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CG1BZ
UT WOS:000353009300017
ER

PT J
AU Urisanga, PC
   Rife, D
   De, S
   Subramanian, VR
AF Urisanga, Pierre Celestin
   Rife, Derek
   De, Sumitava
   Subramanian, Venkat R.
TI Efficient Conservative Reformulation Schemes for Lithium Intercalation
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID SOLID-PHASE DIFFUSION; APPROXIMATE SOLUTION METHODS; MODEL DEVELOPMENT;
   POROUS-ELECTRODE; STATE DIFFUSION; INSERTION CELL; BATTERIES; DISCHARGE;
   DYNAMICS; EQUATION
AB Porous electrode theory coupled with transport and reaction mechanisms is a widely used technique to model Li-ion batteries employing an appropriate discretization or approximation for solid phase diffusion with electrode particles. One of the major difficulties in simulating Li-ion battery models is the need to account for solid phase diffusion in a second radial dimension r, which increases the computation time/cost to a great extent. Various methods that reduce the computational cost have been introduced to treat this phenomenon, but most of them do not guarantee mass conservation. The aim of this paper is to introduce an inherently mass conserving yet computationally efficient method for solid phase diffusion based on Lobatto III A quadrature. This paper also presents coupling of the new solid phase reformulation scheme with a macro-homogeneous porous electrode theory based pseudo 20 model for Li-ion battery. (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [Urisanga, Pierre Celestin] Washington Univ, Dept Elect & Syst Engn, St Louis, MO 63130 USA.
   [Rife, Derek; De, Sumitava] Washington Univ, Dept Energy Environm & Chem Engn, St Louis, MO 63130 USA.
   [Subramanian, Venkat R.] Univ Washington, Dept Chem Engn, Seattle, WA 98195 USA.
   [Subramanian, Venkat R.] Pacific NW Natl Lab, Energy Proc & Mat Dept, Richland, WA 99354 USA.
RP Urisanga, PC (reprint author), Washington Univ, Dept Elect & Syst Engn, St Louis, MO 63130 USA.
EM vsubram@uw.edu
RI DE, SUMITAVA/H-6608-2016
OI DE, SUMITAVA/0000-0002-2711-082X
FU Washington University; United States Government, Advanced Research
   Projects Agency - Energy (ARPA-E), U.S. Department of Energy
   [DE-AR0000275]; McDonnell Academy Global Energy and Environment
   Partnership (MAGEEP) at Washington University in St. Louis
FX The authors are thankful for the financial support by Washington
   University's Chancellor's Graduate Fellowship Program and Danforth
   Scholars Program, by the United States Government, Advanced Research
   Projects Agency - Energy (ARPA-E), U.S. Department of Energy, under
   award number DE-AR0000275, and by McDonnell Academy Global Energy and
   Environment Partnership (MAGEEP) at Washington University in St. Louis.
NR 27
TC 0
Z9 0
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 6
BP A852
EP A857
DI 10.1149/2.0061506jes
PG 6
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CG1BZ
UT WOS:000353009300011
ER

PT J
AU Siegal, MP
   Mowry, CD
   Pfeifer, KB
   Sava Gallis, DF
AF Siegal, Michael P.
   Mowry, Curtis D.
   Pfeifer, Kent B.
   Sava Gallis, Dorina F.
TI Detecting Trihalomethanes Using Nanoporous-Carbon Coated
   Surface-Acoustic-Wave Sensors
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID PURGE-AND-TRAP; SAMPLING-GAS CHROMATOGRAPHY; DRINKING-WATER; CHEMICAL
   MICROSENSORS; ADSORPTION; DEVICES; FILMS; HYDROCARBONS; EXTRACTION
AB We study nanoporous-carbon (NPC) grown via pulsed laser deposition (PLD) as a sorbent coating on 96.5-MHz surface-acoustic-wave (SAW) devices to detect trihalomethanes (THMs), regulated by products from the chemical treatment of drinking water. Using both insertion-loss and isothermal-response measurements from known quantities of chloroform, the highest vapor pressure THM, we optimize the NPC mass-density at 1.05 +/- 0.08 g/cm(3) by controlling the background argon pressure during PLD. Precise THM quantities in a chlorobenzene solvent are directly injected into a separation column and detected as the phase-angle shift of the SAW device output compared to the drive signal. Using optimized NPC-coated SAWs, we study the chloroform response as a function of operating temperatures ranging from 10-50 degrees C. Finally, we demonstrate individual responses from complex mixtures of all four THMs, with masses ranging from 10-2000 ng, after gas chromatography separation. Estimates for each THM detection limit using a simple peak-height response evaluation are 4.4 ng for chloroform and 1 ng for bromoform; using an integrated-peak area response analysis improves the detection limits to 0.73 ng for chloroform and 0.003 ng bromoform. (C) The Author(s) 2015. Published by ECS. This is an open access article distributed under the terms of the Creative Commons Attribution Non-Commercial No Derivatives 4.0 License (CC BY-NC-ND, http://creativecommons.org/licenses/by-nc-nd/4.00, which permits non-commercial reuse, distribution, and reproduction in any medium, provided the original work is not changed in any way and is properly cited. For permission for commercial reuse, please email: oa@electrochem.org. All rights reserved.
C1 [Siegal, Michael P.; Mowry, Curtis D.; Pfeifer, Kent B.; Sava Gallis, Dorina F.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Siegal, MP (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM mpsiega@sandia.gov
RI Sava Gallis, Dorina/D-2827-2015
FU Laboratory Directed Research and Development program at Sandia National
   Laboratories; U.S. Department of Energy's National Nuclear Security
   Administration [DE-AC04-94AL85000]
FX The authors thank Don Overmyer for growing the NPC films on SAW devices,
   Jonathan Rivera for growing the NPC films for the mass density
   measurements, Lyle Brunke for growing the films for BET
   characterization, Art Rumpf for insertion-loss characterization, Stephen
   Howell for data acquisition and Labview software, and Richard
   Kottenstette and Alex Robinson for analyte measurements. This work is
   supported in part by the Laboratory Directed Research and Development
   program at Sandia National Laboratories. Sandia National Laboratories is
   a multiprogram laboratory managed and operated by Sandia Corporation, a
   wholly owned subsidiary of Lockheed Martin Company, for the U.S.
   Department of Energy's National Nuclear Security Administration under
   Contract DE-AC04-94AL85000.
NR 44
TC 1
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U1 3
U2 10
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 6
BP B114
EP B120
DI 10.1149/2.0381506jes
PG 7
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CG1BZ
UT WOS:000353009300046
ER

PT J
AU Palanivelu, KM
   Prabhakaran, V
   Romani, VK
   Ramanujam, K
AF Palanivelu, K. M.
   Prabhakaran, Venkateshkumar
   Romani, Vijay K.
   Ramanujam, Kothandaraman
TI Controlling the Nitrogen Content of Metal-Nitrogen-Carbon Based
   Non-Precious-Metal Electrocatalysts via Selenium Addition
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID OXYGEN REDUCTION REACTION; PEM FUEL-CELLS; HETEROATOM-DOPED CARBON;
   FE-BASED CATALYSTS; FE/N/C CATALYSTS; ACTIVE-SITES; IRON; ORR; MEDIA;
   SPECTROSCOPY
AB Non-precious metal electrocatalysts based on pyrolysed metal-nitrogen-carbon (MNC) are viewed as an inexpensive replacement for platinum-based electrocatalysts for the oxygen reduction reaction (ORR) in fuel cells. One of the drawbacks of all the reported procedures to synthesize MNC electrocatalysts is the inability to control the nitrogen content. Since the type of nitrogen present (pyridinic, pyrrolic, quaternary/graphitic) and their proportions both play a seminal role in deciding the ORR activity of the electrocatalyst. it is important to carefully study the effect of nitrogen content on electrocatalyst properties. In this study, selenium was used as a ligand to replace the nitrogen coordinated to the iron atom in the electrocatalyst, thereby imparting control on the nitrogen content. Upon introducing 14 at% of selenium, the N content of the catalyst dropped 10 3.7 wt% and the ORR activity reached a maximum of 7.2 mA cm(-2) at 0.8 V vs. RHE. We demonstrated the need for iron to complete the active site: upon complexing the iron site with bipyridine, ethylene diammine and oxalic acid in IN H2SO4, the overpotential toward the ORR increased by similar to 60 mV, similar to 140 mV and similar to 140 mV respectively at 2 mA cm(-2). (C) 2015 The Electrochemical Society. All rights reserved.
C1 [Palanivelu, K. M.; Ramanujam, Kothandaraman] Indian Inst Technol, Dept Chem, Madras 600036, Tamil Nadu, India.
   [Prabhakaran, Venkateshkumar; Romani, Vijay K.] IIT, Dept Chem & Biol Engn, Chicago, IL 60616 USA.
   [Prabhakaran, Venkateshkumar] Pacific NW Natl Lab, Richland, WA 99354 USA.
RP Palanivelu, KM (reprint author), Indian Inst Technol, Dept Chem, Madras 600036, Tamil Nadu, India.
EM rkraman@iitm.ac.in
RI Prabhakaran, Venkateshkumar/C-5023-2009; Ramani, Vijay/A-5164-2010
OI Prabhakaran, Venkateshkumar/0000-0001-6692-6488; Ramani,
   Vijay/0000-0002-6132-8144
FU ISRO-IITM space cell [CHY/11-12/351/ISRO/KOTH]
FX We thank ISRO-IITM space cell for funding this project
   (CHY/11-12/351/ISRO/KOTH), thank Prof. V Munichandraiah from IISc
   Bangalore for TEM work, IIT Madras for infrastructure and facilities and
   Prof. Vijay Ramani and his student from IIT Chicago, USA for XPS
   studies. We thank Prof. Scott C. Barton from Michigan State University
   for supplying Ketjenblack 600JD carbon in kind.
NR 43
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U1 3
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 6
BP F475
EP F482
DI 10.1149/2.0101506jes
PG 8
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CG1BZ
UT WOS:000353009300071
ER

PT J
AU Yim, SD
   Chung, HT
   Chlistunoff, J
   Kim, DS
   Fujimoto, C
   Yang, TH
   Kim, YS
AF Yim, Sung-Dae
   Chung, Hoon T.
   Chlistunoff, Jerzy
   Kim, Dae-Sik
   Fujimoto, Cy
   Yang, Tae-Hyun
   Kim, Yu Seung
TI A Microelectrode Study of Interfacial Reactions at the Platinum-Alkaline
   Polymer Interface
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID MEMBRANE FUEL-CELLS; OXYGEN REDUCTION KINETICS; ANION-EXCHANGE
   MEMBRANES; DIELECTRIC-PROPERTIES; HYDRATION STRUCTURE; NAFION INTERFACE;
   ELECTROLYTE; IONOMER; PERFORMANCE; STABILITY
AB Hydrogen oxidation (HOR) and oxygen reduction (ORR) reactions at the platinum/alkaline ionomer interface were investigated using two different alkaline polymer electrolytes, i.e., benzyl-trimethyl ammonium tethered poly(phenylene) (ATM-PP) and phenyl-pentamethyl guanidinium tethered perfluorinated polymer (M-Nafion-FA-TMG). Substantial inhibition of HOR was taking place at the platinum-ATM-PP interface due to the possible cationic group adsorption of ATM-PP, whereas the reaction was virtually unaffected at the platinum-M-Nafion-FA-TMG interface after high anodic potential preconditioning. Moreover, the apparent ORR activity of platinum coated with M-Nafion-FA-TMG was found higher than that in 0.1 M tetra methyl guanidinium solution. In addition, the oxygen permeability of M-Nafion-FA-TMG was found to be similar to 2.5 times higher than that of ATM-PP. The above properties of the perfluorinated polymer make it a very promising ionomeric binder for the use in both anode and cathode of alkaline membrane fuel cells. (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 [Yim, Sung-Dae; Chung, Hoon T.; Chlistunoff, Jerzy; Kim, Dae-Sik; Kim, Yu Seung] Los Alamos Natl Lab, Mat Synth & Integrated Devices Grp, Los Alamos, NM 87545 USA.
   [Yim, Sung-Dae; Yang, Tae-Hyun] Korea Inst Energy Res, Fuel Cell Lab, Taejon 305343, South Korea.
   [Fujimoto, Cy] Sandia Natl Labs, Organ Mat Sci, Albuquerque, NM 87185 USA.
RP Yim, SD (reprint author), Los Alamos Natl Lab, Mat Synth & Integrated Devices Grp, POB 1663, Los Alamos, NM 87545 USA.
EM yskim@lanl.gov
OI Chung, Hoon/0000-0002-5367-9294
FU US Department of Energy by Los Alamos National Security LLC
   [DE-AC52-06NA25396]; US DOE Fuel Cell Technologies Program; Korea
   Institute of Energy Research, South Korea [B5-2415-01]; Korea Institute
   of Energy Technology Evaluation and Planning (KETEP); Ministry of Trade,
   Industry & Energy, South Korea [20138520030780]
FX Los Alamos National Laboratory is operated for the US Department of
   Energy by Los Alamos National Security LLC under Contract
   DE-AC52-06NA25396. We thank US DOE Fuel Cell Technologies Program,
   Technology Development Manager Dr. Nancy Garland, for financial support.
   S.D.Y. acknowledges financial support from Korea Institute of Energy
   Research, South Korea (B5-2415-01), and from the International
   Collaborative Energy Technology R&D Program of the Korea Institute of
   Energy Technology Evaluation and Planning (KETEP) granted financial
   resource from the Ministry of Trade, Industry & Energy, South Korea
   (20138520030780).
NR 44
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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 6
BP F499
EP F506
DI 10.1149/2.0151506jes
PG 8
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CG1BZ
UT WOS:000353009300074
ER

PT S
AU Fereidouni, F
   Datta-Mitra, A
   Demos, S
   Levenson, R
AF Fereidouni, Farzad
   Datta-Mitra, Ananya
   Demos, Stavros
   Levenson, Richard
BE Alfano, RR
   Demos, SG
TI Microscopy with UV Surface Excitation (MUSE) for slide-free histology
   and pathology imaging
SO OPTICAL BIOPSY XIII: TOWARD REAL-TIME SPECTROSCOPIC IMAGING AND
   DIAGNOSIS
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Optical Biopsy XIII: Toward Real-Time Spectroscopic
   Imaging and Diagnosis
CY FEB 10-11, 2015
CL San Francisco, CA
SP SPIE, Bayspec Inc, Coherent Inc, Corning Inc, Energy Res Co, Fianium Ltd, Hamamatsu Corp, Intuit Surg Corp, LEUKOS, NKT Photon A S, PerkinElmer Inc, ThorLabs Inc
DE Fluorescence imaging; microscopy; histology
AB A novel microscopy method that takes advantage of shallow photon penetration using ultraviolet-range excitation and exogenous fluorescent stains is described. This approach exploits the intrinsic optical sectioning function when exciting tissue fluorescence from superficial layers to generate images similar to those obtainable from a physically thin-sectioned tissue specimen. UV light in the spectral range from roughly 240-275 nm penetrates only a few microns into the surface of biological specimens, thus eliminating out-of-focus signals that would otherwise arise from deeper tissue layers. Furthermore, UV excitation can be used to simultaneously excite fluorophores emitting across a wide spectral range. The sectioning property of the UV light (as opposed to more conventional illumination in the visible range) removes the need for physical or more elaborate optical sectioning approaches, such as confocal, nonlinear or coherent tomographic methods, to generate acceptable axial resolution. Using a tunable laser, we investigated the effect of excitation wavelength in the 230-350 nm spectral range on excitation depth. The results reveal an optimal wavelength range and suggest that this method can be a fast and reliable approach for rapid imaging of tissue specimens. Some of this range is addressable by currently available and relatively inexpensive LED light sources. MUSE may prove to be a good alternative to conventional, time-consuming, histopathology procedures.
C1 [Fereidouni, Farzad; Datta-Mitra, Ananya; Levenson, Richard] Univ Calif Davis, Pathol & Lab Med, Sacramento, CA 95817 USA.
   [Demos, Stavros] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Fereidouni, F (reprint author), Univ Calif Davis, Pathol & Lab Med, Sacramento, CA 95817 USA.
EM levenson@ucdavis.edu
NR 8
TC 1
Z9 1
U1 0
U2 4
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-408-0
J9 PROC SPIE
PY 2015
VL 9318
AR 93180F
DI 10.1117/12.2080408
PG 6
WC Engineering, Biomedical; Optics; Radiology, Nuclear Medicine & Medical
   Imaging; Spectroscopy
SC Engineering; Optics; Radiology, Nuclear Medicine & Medical Imaging;
   Spectroscopy
GA BC5QC
UT WOS:000353479900011
ER

PT J
AU Kirshenbaum, KC
   Bock, DC
   Brady, AB
   Marschilok, AC
   Takeuchi, KJ
   Takeuchi, ES
AF Kirshenbaum, Kevin C.
   Bock, David C.
   Brady, Alexander B.
   Marschilok, Amy C.
   Takeuchi, Kenneth J.
   Takeuchi, Esther S.
TI Electrochemical reduction of an Ag2VO2PO4 particle: dramatic increase of
   local electronic conductivity
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID VANADIUM PHOSPHORUS OXIDE; X-RAY-DIFFRACTION; MECHANISTIC INSIGHTS;
   BATTERY APPLICATIONS; CATHODE MATERIAL; DISCHARGE; PERFORMANCE;
   DISSOLUTION; KINETICS; DEVICES
AB Previously, we reported that electrodes containing silver vanadium phosphate (Ag2VO2PO4) powder exhibit a 15000 fold increase in conductivity after discharge, concurrent with the formation of silver metal. In this study, in order to disentangle the complex nature of electrodes composed of electroactive powders, an electrochemical reduction of individual particles of Ag2VO2PO4 was conducted, to more directly probe the intrinsic materials properties of Ag2VO2PO4. Specifically, individual particle conductivity data from a nanoprobe system combined with SEM and optical imaging results revealed that the depth of discharge within an Ag2VO2PO4 particle is closely linked to the conductivity increase. Notably, the formation of silver metal may affect both inter-and intraparticle conductivity of the Ag2VO2PO4 material.
C1 [Kirshenbaum, Kevin C.; Takeuchi, Esther S.] Brookhaven Natl Lab, 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.
   [Brady, Alexander B.; Marschilok, Amy C.; Takeuchi, Kenneth J.; Takeuchi, Esther S.] SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA.
RP Marschilok, AC (reprint author), SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA.
EM amy.marschilok@stonybrook.edu; kenneth.takeuchi.1@stonybrook.edu;
   esther.takeuchi@stonybrook.edu
FU Center for Mesoscale Transport Properties; Energy Frontier Research
   Center; U.S. Department of Energy, Office of Science, Basic Energy
   Sciences [DE-SC0012673]; U.S. Department of Energy, Office of Basic
   Energy Science [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. The use of the Center for Functional Nanomaterials
   was supported by the U.S. Department of Energy, Office of Basic Energy
   Science under contract number DE-AC02-98CH10886. K. Kirshenbaum
   acknowledges Postdoctoral support from Brookhaven National Laboratory
   and the Gertrude and Maurice Goldhaber Distinguished Fellowship Program.
   The authors thank Qing Zhang for assistance with scanning electron
   microscopy.
NR 33
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 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2015
VL 17
IS 17
BP 11204
EP 11210
DI 10.1039/c5cp00961h
PG 7
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CG5NN
UT WOS:000353338800011
PM 25827353
ER

PT J
AU DeCaluwe, SC
   Dhar, BM
   Huang, L
   He, Y
   Yang, K
   Owejan, JP
   Zhao, Y
   Talin, AA
   Dura, JA
   Wang, H
AF DeCaluwe, S. C.
   Dhar, B. M.
   Huang, L.
   He, Y.
   Yang, K.
   Owejan, J. P.
   Zhao, Y.
   Talin, A. A.
   Dura, J. A.
   Wang, H.
TI Pore collapse and regrowth in silicon electrodes for rechargeable
   batteries
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID LITHIUM-ION BATTERIES; SOLID-STATE AMORPHIZATION; ATOMIC LAYER
   DEPOSITION; IN-SITU OBSERVATION; AMORPHOUS-SILICON; NEUTRON
   REFLECTOMETRY; HIGH-CAPACITY; ELECTROCHEMICAL PERFORMANCE;
   STRUCTURAL-CHANGES; VOLUME EXPANSION
AB Structure and composition of an 11 nm thick amorphous silicon (a-Si) thin film anode, capped with 4 nm of alumina are measured, in operando, by neutron reflectivity (NR) and electrochemical impedance spectroscopy in a lithium half-cell. NR data are analyzed to quantify the a-Si thickness and composition at various states of charge over six cycles. The a-Si anode expands and contracts upon lithiation and delithiation, respectively, while maintaining its integrity and low interfacial roughness (<= 1.6 nm) throughout the cycling. The apparently non-linear expansion of the a-Si layer volume versus lithium content agrees with previous thin-film a-Si anode studies. However, a proposed pore collapse and regrowth (PCRG) mechanism establishes that the solid domains in the porous LixSi film expand linearly with Li content at 8.48 cm(3) mol(-1) Li, similar to crystalline Si. In the PCRG model, porosity is first consumed by expansion of solid domains upon lithiation, after which the film as a whole expands. Porosity is reestablished at 5-28% upon delithiation. Data show that the alumina protective layer on the a-Si film functions as an effective artificial solid electrolyte interphase (SEI), maintaining its structural integrity, low interfacial roughness, and relatively small transport resistance. No additional spontaneously-formed SEI is observed in this study.
C1 [DeCaluwe, S. C.] Colorado Sch Mines, Dept Mech Engn, Golden, CO 80401 USA.
   [DeCaluwe, S. C.; Dura, J. A.] NIST, Ctr Neutron Res, Gaithersburg, MD 20899 USA.
   [DeCaluwe, S. C.; Wang, H.] Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA.
   [Dhar, B. M.; Huang, L.; He, Y.; Yang, K.; Wang, H.] SUNY Binghamton, Inst Mat Res, Binghamton, NY USA.
   [Dhar, B. M.; Huang, L.; He, Y.; Yang, K.; Wang, H.] SUNY Binghamton, Dept Mech Engn, Binghamton, NY USA.
   [Dhar, B. M.; Wang, H.] NIST, Mat Measurement Lab, Gaithersburg, MD 20899 USA.
   [He, Y.; Zhao, Y.] Univ Georgia, Dept Phys & Astron, Athens, GA 30602 USA.
   [Owejan, J. P.] SUNY Alfred, Dept Mech & Elect Engn Technol, Alfred, NY 14802 USA.
   [Talin, A. A.] NIST, Ctr Nanoscale Sci & Technol, Gaithersburg, MD 20899 USA.
   [Talin, A. A.] Sandia Natl Labs, Livermore, CA USA.
RP Dura, JA (reprint author), NIST, Ctr Neutron Res, Gaithersburg, MD 20899 USA.
EM jdura@nist.gov; wangh@umd.edu
RI Dura, Joseph/B-8452-2008; Zhao, Yiping/A-4968-2008
OI Dura, Joseph/0000-0001-6877-959X; 
FU NIST; General Motors; National Research Council; US Army Research
   Laboratory [W911NF-10-2-0107]; San Corporation, a Lockheed Martin
   Company, for the U.S. DOE National Nuclear Security Administration
   [DE-AC04-94AL85000]; U.S. Department of Energy, Office of Science, and
   Office of Basic Energy Sciences [DESC0001160]
FX HW acknowledges NIST and General Motors for their generous financial
   support. SCD thanks the National Research Council for funding via the
   Research Associates Program. YPH and YPZ were supported by US Army
   Research Laboratory with the contract number of W911NF-10-2-0107. Sandia
   is a multi-program laboratory operated by San Corporation, a Lockheed
   Martin Company, for the U.S. DOE National Nuclear Security
   Administration under Contract DE-AC04-94AL85000. AAT acknowledges
   partial support for data analysis and writing of the manuscript 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 DESC0001160.
NR 62
TC 4
Z9 4
U1 8
U2 66
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 17
BP 11301
EP 11312
DI 10.1039/c4cp06017b
PG 12
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CG5NN
UT WOS:000353338800023
PM 25839065
ER

PT J
AU Perticaroli, S
   Russo, D
   Paolantoni, M
   Gonzalez, MA
   Sassi, P
   Nickels, JD
   Ehlers, G
   Comez, L
   Pellegrini, E
   Fioretto, D
   Morresi, A
AF Perticaroli, S.
   Russo, D.
   Paolantoni, M.
   Gonzalez, M. A.
   Sassi, P.
   Nickels, J. D.
   Ehlers, G.
   Comez, L.
   Pellegrini, E.
   Fioretto, D.
   Morresi, A.
TI Painting biological low-frequency vibrational modes from small peptides
   to proteins
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID INELASTIC NEUTRON-SCATTERING; DEPOLARIZED LIGHT-SCATTERING; METHYL-GROUP
   DYNAMICS; WATER HYDROGEN-BOND; MOLECULAR-CRYSTALS; GLOBULAR-PROTEINS;
   HYDRATION WATER; BOSON PEAK; MONOSUBSTITUTED AMIDES; INTERNAL-ROTATION
AB Protein low-frequency vibrational modes are an important portion of a proteins' dynamical repertoire. Yet, it is notoriously difficult to isolate specific vibrational features in the spectra of proteins. Given an appropriately chosen model peptide, and using different experimental conditions, we can simplify the system and gain useful insights into the protein vibrational properties. Combining neutron scattering, depolarized light scattering, and molecular dynamics simulations, we analyse the low frequency vibrations of biological molecules, comparing the results from a small globular protein, lysozyme, and an amphiphilic peptide, NALMA, both in solution and in powder states. Lysozyme and NALMA present similar spectral features in the frequency range between 1 and 10 THz. With the aid of MD simulations, we assign the spectral features to methyl groups' librations (1-5 THz) and hindered torsions (5-10 THz) in NALMA. Our data also show that, while proteins display boson peak vibrations in both powder and solution forms, NALMA exhibits boson peak vibrations in powder form only. This provides insight into the nature of this feature, suggesting a connection of BP collective motions to a characteristic length scale of heterogeneities present in the system. These results provide context for the use of model peptide systems to study protein dynamics; demonstrating both their utility, and the great care that has to be used in extrapolating results observed in powder to solutions.
C1 [Perticaroli, S.; Nickels, J. D.] Oak Ridge Natl Lab, Joint Inst Neutron Sci, Oak Ridge, TN 37831 USA.
   [Perticaroli, S.] Oak Ridge Natl Lab, Div Chem & Mat Sci, Oak Ridge, TN 37831 USA.
   [Perticaroli, S.; Nickels, J. D.] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.
   [Russo, D.] Inst Max Von Laue Paul Langevin, CNR IOM, Grenoble, France.
   [Russo, D.] Univ Lyon 1, Inst Lumiere Mat, F-69622 Villeurbanne, France.
   [Paolantoni, M.; Sassi, P.; Morresi, A.] Univ Perugia, Dipartimento Chim Biol & Biotecnol, I-06123 Perugia, Italy.
   [Gonzalez, M. A.; Pellegrini, E.] Inst Max Von Laue Paul Langevin, F-38042 Grenoble, France.
   [Ehlers, G.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA.
   [Comez, L.] Univ Perugia, Dipartimento Fis & Geol, IOM CNR, I-06123 Perugia, Italy.
   [Comez, L.; Fioretto, D.] Univ Perugia, Dipartimento Fis & Geol, I-06123 Perugia, Italy.
   [Fioretto, D.] Univ Perugia, Ctr Eccellenza Mat Innovat Nanostrutturati, I-06123 Perugia, Italy.
RP Perticaroli, S (reprint author), Oak Ridge Natl Lab, Joint Inst Neutron Sci, Oak Ridge, TN 37831 USA.
EM spertica@utk.edu; russo@ill.fr
RI Sassi, Paola/F-1141-2014; Morresi, Assunta/M-7359-2014; Instrument,
   CNCS/B-4599-2012; Paolantoni, Marco /G-1646-2014; Ehlers,
   Georg/B-5412-2008; Nickels, Jonathan/I-1913-2012; Gonzalez,
   Miguel/R-8330-2016
OI Sassi, Paola/0000-0002-4920-2784; Morresi, Assunta/0000-0002-0481-6424;
   Paolantoni, Marco /0000-0002-6266-3497; Ehlers,
   Georg/0000-0003-3513-508X; Nickels, Jonathan/0000-0001-8351-7846;
   Gonzalez, Miguel/0000-0002-3478-0215
FU MIUR-PRIN; Scientific User Facilities Division, Office of Basic Energy
   Sciences, U. S. Department of Energy
FX S.P. acknowledges the Computing for Science (CS) group at Institut
   Laue-Langevin (Grenoble, France); M.P. acknowledges support from
   MIUR-PRIN 2010-2011. Research at the Spallation Neutron Source, Oak
   Ridge National Laboratory, was sponsored by the Scientific User
   Facilities Division, Office of Basic Energy Sciences, U. S. Department
   of Energy.
NR 63
TC 5
Z9 5
U1 5
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 17
BP 11423
EP 11431
DI 10.1039/c4cp05388e
PG 9
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CG5NN
UT WOS:000353338800036
PM 25853990
ER

PT J
AU Pham, HH
   Wang, LW
AF Pham, Hieu H.
   Wang, Lin-Wang
TI Electronic structures and current conductivities of B, C, N and F
   defects in amorphous titanium dioxide
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID PHOTOCATALYTIC ACTIVITY; DOPED TIO2; ANATASE; NANOMATERIALS;
   IRRADIATION; SIMULATION; OXIDATION; COATINGS; POWDERS; ORIGIN
AB Although titanium dioxide (TiO2) has been extensively studied and widely used in energy and environmental areas, the amorphous form and its related defect properties are poorly understood. Recent studies, however, have emphasized the crucial role of amorphousness in producing competitively good performances in photochemical applications. In this work we have investigated for the first time the effects of various dopants (B, C, N and F) on charge carrier transport in amorphous titanium dioxide (a-TiO2), given that doping is a common technique used to tune the electronic properties of semiconductors, and that the existence of these impurities could also be unintentionally introduced during the synthesis process. The a-TiO2 model was obtained using a classical molecular dynamics method, followed by density-functional theory calculations (DFT + U, with Hubbard correction term U) on electronic structures and defect states. The formation of these impurity defects in a-TiO2 was found to be energetically more favorable by several eV than their crystal counterparts (in rutile). The contributions of these defect states to the charge transfer processes were examined by means of Marcus theory.
C1 [Wang, Lin-Wang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA.
   Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Wang, LW (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA.
EM lwwang@lbl.gov
FU Office of Science of the U.S. Department of Energy [DE-SC0004993]
FX 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 used the resource of the National Energy
   Research Scientific Computing center (NERSC) located in the Lawrence
   Berkeley National Laboratory.
NR 51
TC 5
Z9 5
U1 4
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 17
BP 11908
EP 11913
DI 10.1039/c5cp00890e
PG 6
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CG5NN
UT WOS:000353338800085
PM 25872146
ER

PT J
AU Fu, SF
   Yang, GH
   Zhou, YZ
   Pan, HB
   Wai, CM
   Du, D
   Lin, YH
AF Fu, Shaofang
   Yang, Guohai
   Zhou, Yazhou
   Pan, Horng-Bin
   Wai, Chien M.
   Du, Dan
   Lin, Yuehe
TI Ultrasonic enhanced synthesis of multi-walled carbon nanotube supported
   Pt-Co bimetallic nanoparticles as catalysts for the oxygen reduction
   reaction
SO RSC ADVANCES
LA English
DT Article
ID MEMBRANE FUEL-CELL; ALLOY CATALYSTS; ELECTROCATALYSTS; PERFORMANCE; NI;
   FE; HYDROGENOLYSIS; STABILITY; CHEMICALS; LIGNIN
AB Carbon material supported bi-or tri-metallic nanoparticles were usually used to replace noble metals, such as platinum, for improving catalytic performance and reducing the cost. In this paper, a carboxylate-functionalized multi-walled carbon nanotube supported bimetallic platinum-cobalt nanoparticles catalyst was synthesized using a simple one-step ultrasonic method. Electrochemical experiments showed that this catalyst exhibited excellent electrocatalytic activity in acid solution for the oxygen reduction reaction. In detail, the onset potential and half-wave potential of this catalyst positively shifted compared with the commercial platinum/carbon catalyst. The as-prepared catalyst also presented a high mass activity. Additionally, it showed a four-electron reduction pathway for the oxygen reduction reaction and exhibited better stability (about 82.8% current density was maintained) than platinum/carbon during the current durability test.
C1 [Fu, Shaofang; Yang, Guohai; Zhou, Yazhou; Du, Dan; Lin, Yuehe] Washington State Univ, Dept Mech & Mat Engn, Pullman, WA 99163 USA.
   [Pan, Horng-Bin; Wai, Chien M.] Univ Idaho, Dept Chem, Moscow, ID 83844 USA.
   [Lin, Yuehe] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Lin, YH (reprint author), Washington State Univ, Dept Mech & Mat Engn, Pullman, WA 99163 USA.
EM yuehe.lin@wsu.edu
RI Lin, Yuehe/D-9762-2011; FU, SHAOFANG/D-2328-2016
OI Lin, Yuehe/0000-0003-3791-7587; FU, SHAOFANG/0000-0002-7871-6573
FU Washington State University, USA; DOE by Battelle [DE-AC05-76RL01830]
FX This work was supported by a startup fund of Washington State
   University, USA. We thank Franceschi Microscopy & Image Center at
   Washington State University for TEM measurements. Pacific Northwest
   National Laboratory is a multi-program national laboratory operated for
   DOE by Battelle under Contract DE-AC05-76RL01830.
NR 37
TC 8
Z9 8
U1 2
U2 29
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 41
BP 32685
EP 32689
DI 10.1039/c5ra02549d
PG 5
WC Chemistry, Multidisciplinary
SC Chemistry
GA CG3GH
UT WOS:000353166300074
ER

PT J
AU Xi, JX
   Kim, J
   Si, XHA
   Corley, RA
   Kabilan, S
   Wang, SY
AF Xi, Jinxiang
   Kim, JongWon
   Si, Xiuhua A.
   Corley, Richard A.
   Kabilan, Senthil
   Wang, Shengyu
TI CFD Modeling and Image Analysis of Exhaled Aerosols due to a Growing
   Bronchial Tumor: towards Non-Invasive Diagnosis and Treatment of
   Respiratory Obstructive Diseases
SO THERANOSTICS
LA English
DT Article
DE Aerosol breath test; computer aided diagnosis; theranostics; aerosol
   fingerprint; fractal dimension; obstructive respiratory diseases
ID UPPER TRACHEOBRONCHIAL AIRWAYS; BREATH CONDENSATE; PARTICLE DEPOSITION;
   OXIDATIVE STRESS; BOLUS DISPERSION; FRACTAL GEOMETRY; LUNG PATHOLOGY;
   CANCER; NANOPARTICLE; MORPHOMETRY
AB Diagnosis and prognosis of tumorigenesis are generally performed with CT, PET, or biopsy. Such methods are accurate, but have the limitations of high cost and posing additional health risks to patients. In this study, we introduce an alternative computer aided diagnostic tool that can locate malignant sites caused by tumorigenesis in a non-invasive and low-cost way. Our hypothesis is that exhaled aerosol distribution is unique to lung structure and is sensitive to airway structure variations. With appropriate approaches, it is possible to locate the disease site, determine the disease severity, and subsequently formulate a targeted drug delivery plan to treat the disease. This study numerically evaluated the feasibility of the proposed breath test in an image-based lung model with varying pathological stages of a bronchial squamous tumor. Large eddy simulations and a Lagrangian tracking approach were used to model respiratory airflows and aerosol dynamics. Respirations of tracer aerosols of 1 mu m at a flow rate of 20 L/min were simulated, with the distributions of exhaled aerosols recorded on a filter at the mouth exit. Aerosol patterns were quantified with multiple analytical techniques such as concentration disparity, spatial scanning and fractal analysis. We demonstrated that a growing bronchial tumor induced notable variations in both the airflow and exhaled aerosol distribution. These variations became more apparent with increasing tumor severity. The exhaled aerosols exhibited distinctive pattern parameters such as spatial probability, fractal dimension, and multifractal spectrum. Results of this study show that morphometric measures of the exhaled aerosol pattern can be used to detect and monitor the pathological states of respiratory diseases in the upper airway. The proposed breath test also has the potential to locate the site of the disease, which is critical in developing a personalized, site-specific drug delivery protocol.
C1 [Xi, Jinxiang; Kim, JongWon] Cent Michigan Univ, Sch Engn & Technol, Mt Pleasant, MI 48858 USA.
   [Si, Xiuhua A.] Calif Baptist Univ, Dept Mech Engn, Riverside, CA 92504 USA.
   [Corley, Richard A.; Kabilan, Senthil] Pacific NW Natl Lab, Syst Toxicol & Exposure Sci, Richland, WA 99352 USA.
   [Wang, Shengyu] Xian Med Univ, Affiliated Hosp 1, Dept Pulm & Crit Care Med, Xian 710077, Shaanxi, Peoples R China.
   [Wang, Shengyu] Mayo Clin, Dept Anesthesiol, Rochester, MN 55905 USA.
RP Xi, JX (reprint author), Cent Michigan Univ, Sch Engn & Technol, 1200 South Franklin St, Mt Pleasant, MI 48858 USA.
EM xi1j@cmich.edu
NR 51
TC 3
Z9 3
U1 3
U2 12
PU IVYSPRING INT PUBL
PI LAKE HAVEN
PA PO BOX 4546, LAKE HAVEN, NSW 2263, AUSTRALIA
SN 1838-7640
J9 THERANOSTICS
JI Theranostics
PY 2015
VL 5
IS 5
BP 443
EP 455
DI 10.7150/thno.11107
PG 13
WC Medicine, Research & Experimental
SC Research & Experimental Medicine
GA CG1VQ
UT WOS:000353063800001
PM 25767612
ER

PT J
AU Drewry, JL
   Choi, CY
   An, L
   Gharagozloo, PE
AF Drewry, J. L.
   Choi, C. Y.
   An, L.
   Gharagozloo, P. E.
TI A COMPUTATIONAL FLUID DYNAMICS MODEL OF ALGAL GROWTH: DEVELOPMENT AND
   VALIDATION
SO TRANSACTIONS OF THE ASABE
LA English
DT Article
DE Algae; Biofuels; Computational fluid dynamics (CFD)
ID RACEWAY; PHOTOSYNTHESIS; MICROALGAE; RADIATION; PH
AB Biofuels derived from algae are becoming an increasingly viable alternative to petroleum-based fuels; however, research and development in the field must continue to advance the technology before biofuels can be produced in an economical and environmentally friendly manner. Unlike with photobioreactors, there is no generally accepted model for evaluating the growth of algae in open raceways because algal growth involves a large number of variables. For this reason, computational fluid dynamics (CFD) could prove to be a valuable and effective tool for the design, optimization, and operation of large-scale raceway ponds under local environmental conditions. CFD can elucidate and quantify the complex sets of variables that govern heat, mass, and flow patterns within the pond and provide spatiotemporal data concerning algal concentration and other water quality variables, such as light and temperature. The corresponding outcomes will enable designers to create more efficient ponds and more accurately predict growth under a variety of scenarios, as well as optimize the pond's operation in order to produce the maximum amount of biomass possible within a given locality. The present study focuses on developing user-defined functions capable of capturing key parameters, verifying the CFD outcomes against existing experimental data, providing computational solutions, and assessing the sensitivity of the model.
C1 [Drewry, J. L.; Choi, C. Y.] Univ Wisconsin, Dept Biol Syst Engn, Madison, WI 53706 USA.
   [An, L.] Univ Arizona, Dept Agr & Biosyst Engn, Tucson, AZ USA.
   [Gharagozloo, P. E.] Sandia Natl Labs, Thermal Fluid Sci & Engn, Livermore, CA USA.
RP Choi, CY (reprint author), Univ Wisconsin, 460 Henry Mall, Madison, WI 53706 USA.
EM cchoi22@wisc.edu
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 No. DE-AC04-94AL85000.
NR 23
TC 2
Z9 2
U1 3
U2 15
PU AMER SOC AGRICULTURAL & BIOLOGICAL ENGINEERS
PI ST JOSEPH
PA 2950 NILES RD, ST JOSEPH, MI 49085-9659 USA
SN 2151-0032
EI 2151-0040
J9 T ASABE
JI Trans. ASABE
PY 2015
VL 58
IS 2
BP 203
EP 213
PG 11
WC Agricultural Engineering
SC Agriculture
GA CG3AX
UT WOS:000353149900003
ER

PT J
AU Mistry, KK
   Pol, VG
   Thackeray, MM
   Wen, JG
   Miller, DJ
   Erdemir, A
AF Mistry, Kuldeep K.
   Pol, Vilas G.
   Thackeray, Michael M.
   Wen, Jianguo
   Miller, Dean J.
   Erdemir, Ali
TI Synthesis and Tribology of Micro-Carbon Sphere Additives for Enhanced
   Lubrication
SO TRIBOLOGY TRANSACTIONS
LA English
DT Article
DE Carbon; Spheres; Additive; Lubricant; Tribology; Tribofilm
ID SLIDING STEEL SURFACES; FRICTION; GRAPHITE; GRAPHENE; WEAR;
   CARBONIZATION; POLYETHYLENE; PRESSURE; ONIONS
AB Poor or inefficient lubrication often gives rise to high friction and wear losses in machine components, which adversely affect their performance, efficiency, and durability. Many approaches are being explored to enhance the antifriction and antiwear properties of sliding machine components. In this study, the antifriction and antiwear properties of carbon spheres, synthesized from plastic waste by an autogenic process, were investigated as an additive to a poly-alpha-olefin (PAO-4 grade) oil. When dispersed at 1 wt% concentration, the carbon spheres reduced both friction and wear under boundary-lubricated sliding conditions. In particular, the reduction in wear was quite dramatic and appeared to be enabled by the formation of a fairly thick (approximate to 200 nm) carbon-rich boundary film, the formation of which is attributed to tribochemical interactions between the carbon particles and sliding contact surfaces.
C1 [Mistry, Kuldeep K.; Pol, Vilas G.; Thackeray, Michael M.; Wen, Jianguo; Miller, Dean J.; Erdemir, Ali] Argonne Natl Lab, Lemont, IL 60439 USA.
RP Mistry, KK (reprint author), Argonne Natl Lab, Lemont, IL 60439 USA.
FU U.S. Department of Energy (DOE); Argonne, a U.S. Department of Energy
   Office of Science laboratory [DE-AC02-06CH11357]
FX This research was supported by the U.S. Department of Energy (DOE). Use
   of DOE's facilities at the Center for Nanoscale Materials and Electron
   Microscopy Center at Argonne National Laboratory, both of which are
   supported by the Office of Science, and the XPS, AES, FIB, and TEM
   facilities at the Frederick Seitz Materials Research Laboratory,
   University of Illinois at Urbana-Champaign, is gratefully acknowledged.
   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 29
TC 5
Z9 5
U1 3
U2 31
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA
SN 1040-2004
EI 1547-397X
J9 TRIBOL T
JI Tribol. Trans.
PY 2015
VL 58
IS 3
BP 474
EP 480
DI 10.1080/10402004.2014.983252
PG 7
WC Engineering, Mechanical
SC Engineering
GA CG8TT
UT WOS:000353586400009
ER

PT S
AU Yang, Z
   Albrecht, AR
   Cederberg, JG
   Sheik-Bahae, M
AF Yang, Zhou
   Albrecht, Alexander R.
   Cederberg, Jeffrey G.
   Sheik-Bahae, Mansoor
BE Guina, M
TI DBR-free optically pumped semiconductor disk lasers
SO VERTICAL EXTERNAL CAVITY SURFACE EMITTING LASERS (VECSELS) V
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Vertical External Cavity Surface Emitting Lasers (VECSELs)
   V
CY FEB 09-10, 2015
CL San Francisco, CA
SP SPIE, Coherent Inc
DE Semiconductor Disk Laser; Optically Pumped Semiconductor Laser; VECSEL;
   DBR-free
ID SURFACE-EMITTING LASERS; INTRACAVITY; VECSEL
AB Optically pumped semiconductor disk lasers (SDLs) provide high beam quality with high average-power power at designer wavelengths. However, material choices are limited by the need for a distributed Bragg reflector (DBR), usually monolithically integrated with the active region. We demonstrate DBR-free SDL active regions, which have been lifted off and bonded to various transparent substrates. For an InGaAs multi-quantum well sample bonded to a diamond window heat spreader, we achieved CW lasing with an output power of 2 W at 1150 nm with good beam quality.
C1 [Yang, Zhou; Albrecht, Alexander R.; Sheik-Bahae, Mansoor] Univ New Mexico, Dept Phys & Astron, Albuquerque, NM 87131 USA.
   [Cederberg, Jeffrey G.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Yang, Z (reprint author), Univ New Mexico, Dept Phys & Astron, Albuquerque, NM 87131 USA.
EM msb@unm.edu
NR 10
TC 5
Z9 5
U1 1
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 978-1-62841-439-4
J9 PROC SPIE
PY 2015
VL 9349
AR 934905
DI 10.1117/12.2079696
PG 6
WC Engineering, Electrical & Electronic; Optics; Physics, Applied
SC Engineering; Optics; Physics
GA BC5AN
UT WOS:000353134900004
ER

PT S
AU Bilki, B
AF Bilki, B.
CA CALICE Collaboration
GP IOP
TI The CALICE digital hadron calorimeter: calibration and response to pions
   and positrons
SO 16TH INTERNATIONAL CONFERENCE ON CALORIMETRY IN HIGH ENERGY PHYSICS
   (CALOR 2014)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 16th International Conference on Calorimetry in High Energy Physics
   (CALOR)
CY APR 06-11, 2014
CL Justus Liebig Univ, Sci Campus, Giessen, GERMANY
SP HIC FAIR Helmholtz Int Ctr
HO Justus Liebig Univ, Sci Campus
AB In order to measure the jet products of the hadronic decays of electroweak bosons in a future lepton collider with 3-4% resolution, a novel approach named Particle Flow Algorithms is proposed. The Particle Flow Algorithms attempt to measure each particle in a hadronic jet individually, using the detector providing the best energy/momentum resolution. The role of the hadronic calorimeters is to measure the neutral component of the hadronic jets. In this context, the CALICE Collaboration developed the Digital Hadron Calorimeter, which uses Resistive Plate Chambers as active media. The 1-bit resolution (digital) readout of 1 x 1 cm(2) pads achieves a world record in the number of readout channels already at the prototyping stage. Here we report on the results from the analysis of pion events of momenta between 2 to 60 GeV/c collected in the Fermi lab test beam with an emphasis on the intricate calibration procedures.
C1 [Bilki, B.] Argonne Natl Lab, Argonne, IL 60439 USA.
   Univ Iowa, Iowa City, IA 52242 USA.
RP Bilki, B (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM burak-bilki@uiowa.edu
OI Bilki, Burak/0000-0001-9515-3306
NR 15
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 587
AR 012038
DI 10.1088/1742-6596/587/1/012038
PG 6
WC Physics, Particles & Fields
SC Physics
GA BC4CC
UT WOS:000352292400038
ER

PT S
AU Bilki, B
AF Bilki, B.
CA CMS Collaboration
GP IOP
TI CMS Forward Calorimeters Phase II Upgrade
SO 16TH INTERNATIONAL CONFERENCE ON CALORIMETRY IN HIGH ENERGY PHYSICS
   (CALOR 2014)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 16th International Conference on Calorimetry in High Energy Physics
   (CALOR)
CY APR 06-11, 2014
CL Justus Liebig Univ, Sci Campus, Giessen, GERMANY
SP HIC FAIR Helmholtz Int Ctr
HO Justus Liebig Univ, Sci Campus
ID PERFORMANCE; LHC; CALIBRATION; PARTICLE; DESIGN; WEDGES; BOSON
AB The Phase II Upgrade of the CMS forward calorimeters (electromagnetic and hadronic) originates from the fact that these calorimeters will not be sufficiently performant with the expected HL-LHC (High Luminosity LHC) conditions. The major challenge is to preserve/improve the high performance of the current forward detectors with new devices that can withstand the unprecedented radiation levels and disentangle the very large event pileup. Here, we present an overview of the various upgrade options being considered by CMS, explaining the detector concepts and current/future beam test activities.
C1 [Bilki, B.] Univ Iowa, Iowa City, IA 52242 USA.
   Argonne Natl Lab, Argonne, IL 60439 USA.
RP Bilki, B (reprint author), Univ Iowa, Iowa City, IA 52242 USA.
EM burak-bilki@uiowa.edu
OI Bilki, Burak/0000-0001-9515-3306
NR 28
TC 3
Z9 3
U1 1
U2 3
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 587
AR 012014
DI 10.1088/1742-6596/587/1/012014
PG 12
WC Physics, Particles & Fields
SC Physics
GA BC4CC
UT WOS:000352292400014
ER

PT S
AU Bornheim, A
   Apresyan, A
   Duarte, J
   Pena, C
   Ronzhin, A
   Spiropulu, M
   Xie, S
AF Bornheim, Adolf
   Apresyan, Artur
   Duarte, Javier
   Pena, Cristian
   Ronzhin, Anatoly
   Spiropulu, Maria
   Xie, Si
GP IOP
TI Calorimeters for Precision Timing Measurements in High Energy Physics
SO 16TH INTERNATIONAL CONFERENCE ON CALORIMETRY IN HIGH ENERGY PHYSICS
   (CALOR 2014)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 16th International Conference on Calorimetry in High Energy Physics
   (CALOR)
CY APR 06-11, 2014
CL Justus Liebig Univ, Sci Campus, Giessen, GERMANY
SP HIC FAIR Helmholtz Int Ctr
HO Justus Liebig Univ, Sci Campus
AB Current and future high energy physics particle colliders are capable to provide instantaneous luminosities of 1034 cm-2s-1 and above. The high center of mass energy, the large number of simultaneous collision of beam particles in the experiments and the very high repetition rates of the collision events pose huge challenges. They result in extremely high particle fluxes, causing very high occupancies in the particle physics detectors operating at these machines. To reconstruct the physics events, the detectors have to make as much information as possible available on the final state particles. We discuss how timing information with a precision of around 10 ps and below can aid the reconstruction of the physics events under such challenging conditions. High energy photons play a crucial role in this context. About one third of the particle flux originating from high energy hadron collisions is detected as photons, stemming from the decays of neutral mesons. In addition, many key physics signatures under study are identified by high energy photons in the final state. They pose a particular challenge in that they can only be detected once they convert in the detector material. The particular challenge in measuring the time of arrival of a high energy photon lies in the stochastic component of the distance to the initial conversion and the size of the electromagnetic shower. They extend spatially over distances which propagation times of the initial photon and the subsequent electromagnetic shower which are large compared to the desired precision. We present studies and measurements from test beams and a cosmic muon test stand for calorimeter based timing measurements to explore the ultimate timing precision achievable for high energy photons of 10 GeV and above. We put particular focus on techniques to measure the timing with a precision of about 10 ps in association with the energy of the photon. For calorimeters utilizing scintillating materials and light guiding components, the propagation speed of the scintillation light in the calorimeter is important. We present studies and measurements of the propagation speed on a range of detector geometries. Finally, possible applications of precision timing in future high energy physics experiments are discussed.
C1 [Bornheim, Adolf; Apresyan, Artur; Duarte, Javier; Pena, Cristian; Spiropulu, Maria; Xie, Si] CALTECH, Pasadena, CA 91125 USA.
   [Ronzhin, Anatoly] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
RP Bornheim, A (reprint author), CALTECH, 1200 E Calif Blvd, Pasadena, CA 91125 USA.
EM bornheim@hep.caltech.edu
NR 3
TC 1
Z9 1
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 587
AR 012057
DI 10.1088/1742-6596/587/1/012057
PG 11
WC Physics, Particles & Fields
SC Physics
GA BC4CC
UT WOS:000352292400057
ER

PT S
AU Gatto, C
   Di Benedetto, V
   Mazzacane, A
AF Gatto, C.
   Di Benedetto, V.
   Mazzacane, A.
CA T1015 Collaboration
GP IOP
TI Status of ADRIANO R&D in T1015 Collaboration
SO 16TH INTERNATIONAL CONFERENCE ON CALORIMETRY IN HIGH ENERGY PHYSICS
   (CALOR 2014)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 16th International Conference on Calorimetry in High Energy Physics
   (CALOR)
CY APR 06-11, 2014
CL Justus Liebig Univ, Sci Campus, Giessen, GERMANY
SP HIC FAIR Helmholtz Int Ctr
HO Justus Liebig Univ, Sci Campus
AB The physics program for future High Energy and High Intensity experiments requires an energy resolution of the calorimetric component of detectors at limits of traditional techniques and an excellent particle identification. The novel ADRIANO technology (A Dualreadout Integrally Active Non-segmented Option), currently under development at Fermilab, is showing excellent performance on those respects. Results from detailed Monte Carlo studies on the performance with respect to energy resolution, linear response and transverse containment and a preliminary optimization of the layout are presented. A baseline configuration is chosen with an estimated energy resolution of sigma(E)/E 30%/ root E, to support an extensive R&D program recently started by T1015 Collaboration at Fermilab. Preliminary results from several test beams at the Fermilab Test Beam Facility (FTBF) of a similar to 1 lambda 1 prototype are presented. Future prospects with ultra-heavy glass are, also, summarized.
C1 [Gatto, C.; T1015 Collaboration] Ist Nazl Fis Nucl, Sez Napoli, I-80126 Naples, Italy.
   [Di Benedetto, V.; Mazzacane, A.] Fermilab Natl Accelerator Lab, Batavia, IL USA.
RP Gatto, C (reprint author), Ist Nazl Fis Nucl, Sez Napoli, Via Cinthia, I-80126 Naples, Italy.
EM corrado.gatto@na.infn.it
NR 2
TC 0
Z9 0
U1 1
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 587
AR 012060
DI 10.1088/1742-6596/587/1/012060
PG 9
WC Physics, Particles & Fields
SC Physics
GA BC4CC
UT WOS:000352292400060
ER

PT S
AU Ma, H
AF Ma, Hong
CA ATLAS Liquid Argon Calorimeter Grp
GP IOP
TI Upgraded Trigger Readout Electronics for the ATLAS LAr Calorimeters for
   Future LHC Running
SO 16TH INTERNATIONAL CONFERENCE ON CALORIMETRY IN HIGH ENERGY PHYSICS
   (CALOR 2014)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 16th International Conference on Calorimetry in High Energy Physics
   (CALOR)
CY APR 06-11, 2014
CL Justus Liebig Univ, Sci Campus, Giessen, GERMANY
SP HIC FAIR Helmholtz Int Ctr
HO Justus Liebig Univ, Sci Campus
AB The ATLAS Liquid Argon (LAr) calorimeters produce almost 200K signals that are digitized and processed by the front-end and back-end electronics for every triggered event. Additionally, the front-end electronics sums analog signals to provide coarse-grained energy sums to the first-level (L1) trigger system. The current design was optimized for the nominal LHC luminosity of 10(34)cm(-2)s(-1). In order to retain the capability to trigger on low energy electrons and photons when the LHC is upgraded to higher luminosity, an improved LAr calorimeter trigger readout is proposed and being constructed. The new trigger readout system makes available the fine segmentation of the calorimeter at the L1 trigger with high precision in order to reduce the QCD jet background in electron, photon and tau triggers, and to improve jet and missing ET trigger performance. The new LAr Trigger Digitizer Board is designed to receive the higher granularity signals, digitize them on-detector and send them via fast optical links to a new Digital Processing System. The reconstructed energies of trigger readout channels after digital filtering are transmitted to the L1 system, allowing the extraction of improved trigger signatures. This contribution presents the motivation for the upgrade, the concept for the new trigger readout and the expected performance of the new trigger, and describes the components being developed for the new system.
C1 [Ma, Hong; ATLAS Liquid Argon Calorimeter Grp] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
RP Ma, H (reprint author), Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
EM hina@bnl.gov
RI Fabbri, Laura/H-3442-2012
OI Fabbri, Laura/0000-0002-4002-8353
NR 3
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 587
AR 012019
DI 10.1088/1742-6596/587/1/012019
PG 6
WC Physics, Particles & Fields
SC Physics
GA BC4CC
UT WOS:000352292400019
ER

PT S
AU Pezzullo, G
   Budagov, J
   Carosi, R
   Cervelli, F
   Cheng, C
   Cordelli, M
   Corradi, G
   Davydov, Y
   Echenard, B
   Giovannella, S
   Glagolev, V
   Happacher, F
   Hitlin, D
   Luca, A
   Martini, M
   Miscetti, S
   Murat, P
   Ongmonkolkul, P
   Porter, F
   Saputi, A
   Sarra, I
   Spinella, F
   Stomaci, V
   Tassielli, G
AF Pezzullo, Gianantonio
   Budagov, J.
   Carosi, R.
   Cervelli, F.
   Cheng, C.
   Cordelli, M.
   Corradi, G.
   Davydov, Yu.
   Echenard, B.
   Giovannella, S.
   Glagolev, V.
   Happacher, F.
   Hitlin, D.
   Luca, A.
   Martini, M.
   Miscetti, S.
   Murat, P.
   Ongmonkolkul, P.
   Porter, F.
   Saputi, A.
   Sarra, I.
   Spinella, F.
   Stomaci, V.
   Tassielli, G.
GP IOP
TI Progress status for the Mu2e calorimeter system
SO 16TH INTERNATIONAL CONFERENCE ON CALORIMETRY IN HIGH ENERGY PHYSICS
   (CALOR 2014)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 16th International Conference on Calorimetry in High Energy Physics
   (CALOR)
CY APR 06-11, 2014
CL Justus Liebig Univ, Sci Campus, Giessen, GERMANY
SP HIC FAIR Helmholtz Int Ctr
HO Justus Liebig Univ, Sci Campus
AB The Mu2e experiment at FNAL aims to measure the charged-lepton flavor violating neutrinoless conversion of a negative muon into an electron. The conversion results in a monochromatic electron with an energy slightly below the muon rest mass (104.97 MeV). The calorimeter should confirm that the candidates reconstructed by the extremely precise tracker system are indeed conversion electrons while performing a powerful i/e particle identification. Moreover, it should also provide a high level trigger for the experiment independently from the tracker system. The calorimeter should also be able to keep functionality in an environment where the background delivers a dose of 10 krad/year in the hottest area and to work in the presence of 1 T axial magnetic field. These requirements translate in the design of a calorimeter with large acceptance, good energy resolution 0(5%) and a reasonable position (time) resolution of similar to <1 cm (<0.5ns). The baseline version of the calorimeter is composed by two disks of inner (outer) radius of 351 (660) mm filled by 1860 hexagonal BaF2 crystals of 20 cm length. Each crystal is readout by two large area APD's. In this paper, we summarize the experimental tests done so far as well as the simulation studies in the Mu2e environment.
C1 [Pezzullo, Gianantonio] Univ Pisa, Dept Phys, I-56100 Pisa, Italy.
   Ist Nazl Fis Nucl, Sez Pisa, Pisa, Italy.
   Joint Inst Nucl Res, Dubna, Russia.
   CALTECH, Dept Phys, Pasadena, CA 91125 USA.
   Ist Nazl Fis Nucl, Lab Nazl Frascati, I-00044 Frascati, Italy.
   Ist Nazl Fis Nucl, Sez Lecce, I-73100 Lecce, Italy.
   Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
RP Pezzullo, G (reprint author), Univ Pisa, Dept Phys, Largo B Pontecorvo 3, I-56100 Pisa, Italy.
EM pezzullo@pi.infn.it
RI Tassielli, Giovanni Francesco/K-2929-2015; 
OI Tassielli, Giovanni Francesco/0000-0003-3410-6754; Giovannella,
   Simona/0000-0002-6243-1215; Pezzullo, Gianantonio/0000-0002-6653-1555
NR 9
TC 0
Z9 0
U1 0
U2 0
PU IOP PUBLISHING LTD
PI BRISTOL
PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
SN 1742-6588
J9 J PHYS CONF SER
PY 2015
VL 587
AR 012047
DI 10.1088/1742-6596/587/1/012047
PG 13
WC Physics, Particles & Fields
SC Physics
GA BC4CC
UT WOS:000352292400047
ER

PT S
AU Ronzhin, A
   Los, S
   Ramberg, E
   Spiropulu, M
   Apresyan, A
   Xie, S
   Kim, H
   Zatserklyaniy, A
AF Ronzhin, A.
   Los, S.
   Ramberg, E.
   Spiropulu, M.
   Apresyan, A.
   Xie, S.
   Kim, H.
   Zatserklyaniy, A.
GP IOP
TI New Fast Shower Max Detector Based on MCP as an Active Element
SO 16TH INTERNATIONAL CONFERENCE ON CALORIMETRY IN HIGH ENERGY PHYSICS
   (CALOR 2014)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 16th International Conference on Calorimetry in High Energy Physics
   (CALOR)
CY APR 06-11, 2014
CL Justus Liebig Univ, Sci Campus, Giessen, GERMANY
SP HIC FAIR Helmholtz Int Ctr
HO Justus Liebig Univ, Sci Campus
AB One possibility to make a fast and radiation resistant shower maximum (SM) detector is to use a secondary emitter as an active element. We present below test beam results, obtained with different types of photo detectors based on micro channel plates (MCP) as secondary emitter. The SM time resolution - we obtained for this new type of detector is at the level of 20-30 ps. We estimate that a significant contribution to the detector response originates from secondary emission of the MCP.
C1 [Ronzhin, A.; Los, S.; Ramberg, E.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
   [Spiropulu, M.; Apresyan, A.; Xie, S.] CALTECH, Pasadena, CA 91125 USA.
   [Kim, H.] Univ Chicago, Chicago, IL 60637 USA.
   [Zatserklyaniy, A.] Univ Calif Santa Cruz, Santa Cruz, CA 95064 USA.
RP Ronzhin, A (reprint author), Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
EM Artur.Apresyan@cern.ch
NR 5
TC 0
Z9 0
U1 0
U2 0
PU IOP PUBLISHING LTD
PI BRISTOL
PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
SN 1742-6588
J9 J PHYS CONF SER
PY 2015
VL 587
AR 012058
DI 10.1088/1742-6596/587/1/012058
PG 6
WC Physics, Particles & Fields
SC Physics
GA BC4CC
UT WOS:000352292400058
ER

PT S
AU Seabra, L
   Alves, R
   Andringa, S
   Bradbury, S
   Carvalho, J
   Clark, K
   Coulter, I
   Descamps, F
   Falk, L
   Gurriana, L
   Kraus, C
   Lefeuvre, G
   Maio, A
   Maneira, J
   Mottram, M
   Peeters, S
   Rose, J
   Sinclair, J
   Skensved, P
   Waterfield, J
   White, R
   Wilson, J
AF Seabra, L.
   Alves, R.
   Andringa, S.
   Bradbury, S.
   Carvalho, J.
   Clark, K.
   Coulter, I.
   Descamps, F.
   Falk, L.
   Gurriana, L.
   Kraus, C.
   Lefeuvre, G.
   Maio, A.
   Maneira, J.
   Mottram, M.
   Peeters, S.
   Rose, J.
   Sinclair, J.
   Skensved, P.
   Waterfield, J.
   White, R.
   Wilson, J.
CA SNO Collaboration
GP IOP
TI The LED and fiber based calibration system for the photomultiplier array
   of SNO
SO 16TH INTERNATIONAL CONFERENCE ON CALORIMETRY IN HIGH ENERGY PHYSICS
   (CALOR 2014)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 16th International Conference on Calorimetry in High Energy Physics
   (CALOR)
CY APR 06-11, 2014
CL Justus Liebig Univ, Sci Campus, Giessen, GERMANY
SP HIC FAIR Helmholtz Int Ctr
HO Justus Liebig Univ, Sci Campus
AB A new external LED/fiber light injection calibration system was designed for the calibration and monitoring of the photomultiplier array of the SNO+ experiment at SNOLAB. The goal of the calibration system is to allow an accurate and regular measurement of the photomultiplier array's performance, while minimizing the risk of radioactivity ingress. The choice in SNO+ was to use a set of optical fiber cables to convey into the detector the light pulses produced by external LEDs. The quality control was carried out using a modified test bench that was used in QC of optical fibers for TileCal/ATLAS. The optical fibers were characterized for transmission, timing and angular dispersions. This article describes the setups used for the characterization and quality control of the system based on LEDs and optical fibers and their results.
C1 [Seabra, L.; Andringa, S.; Gurriana, L.; Maio, A.; Maneira, J.] Lab Instrumentacao & Fis Expt Particulas LIP, P-1000149 Lisbon, Portugal.
   [Alves, R.; Carvalho, J.] Univ Coimbra, Lab Instrumentacao & Fis Expt Particulas, P-3004516 Coimbra, Portugal.
   [Alves, R.; Carvalho, J.] Univ Coimbra, Dept Fis, P-3004516 Coimbra, Portugal.
   [Bradbury, S.] Univ Leeds, Sch Phys & Astron, Leeds LS2 9JT, W Yorkshire, England.
   [Clark, K.; Falk, L.; Lefeuvre, G.; Mottram, M.; Peeters, S.; Sinclair, J.; Waterfield, J.; White, R.] Univ Sussex, Dept Phys & Astron, Brighton BN1 9QH, E Sussex, England.
   [Coulter, I.] Univ Oxford, Dept Phys, Oxford OX1 3RH, England.
   [Descamps, F.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA.
   [Kraus, C.] Laurentian Univ, Dept Phys & Astron, Sudbury, ON P3E 2C6, Canada.
   [Maio, A.; Maneira, J.] Univ Lisbon, Dept Fis, Fac Ciencias, P-1749016 Lisbon, Portugal.
   [Rose, J.] Univ Liverpool, Dept Phys, Liverpool L69 7ZE, Merseyside, England.
   [Maio, A.] Univ Lisbon, Ctr Fis Nucl, P-1649003 Lisbon, Portugal.
   [Skensved, P.] Queens Univ, Dept Phys, Kingston, ON K7L 3N6, Canada.
   [Wilson, J.] Univ London, Sch Phys & Astron, Queen Mary, London E1 4NS, England.
RP Seabra, L (reprint author), Lab Instrumentacao & Fis Expt Particulas LIP, Av Elias Garcia 14,1, P-1000149 Lisbon, Portugal.
EM lseabra@lip.pt
RI Carvalho, Joao/M-4060-2013
OI Carvalho, Joao/0000-0002-3015-7821
NR 5
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 587
AR 012031
DI 10.1088/1742-6596/587/1/012031
PG 5
WC Physics, Particles & Fields
SC Physics
GA BC4CC
UT WOS:000352292400031
ER

PT S
AU Tsai, OD
   Aschenauer, E
   Christie, W
   Dunkelberger, LE
   Fazio, S
   Gagliardi, CA
   Heppelmann, S
   Huang, HZ
   Jacobs, WW
   Igo, G
   Kisilev, A
   Landry, K
   Liu, X
   Mondal, MM
   Pan, YX
   Sergeeva, M
   Shah, N
   Sichtermann, E
   Trentalange, S
   Visser, G
   Wissink, S
AF Tsai, O. D.
   Aschenauer, E.
   Christie, W.
   Dunkelberger, L. E.
   Fazio, S.
   Gagliardi, C. A.
   Heppelmann, S.
   Huang, H. Z.
   Jacobs, W. W.
   Igo, G.
   Kisilev, A.
   Landry, K.
   Liu, X.
   Mondal, M. M.
   Pan, Y. X.
   Sergeeva, M.
   Shah, N.
   Sichtermann, E.
   Trentalange, S.
   Visser, G.
   Wissink, S.
GP IOP
TI Development of a forward calorimeter system for the STAR experiment.
SO 16TH INTERNATIONAL CONFERENCE ON CALORIMETRY IN HIGH ENERGY PHYSICS
   (CALOR 2014)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 16th International Conference on Calorimetry in High Energy Physics
   (CALOR)
CY APR 06-11, 2014
CL Justus Liebig Univ, Sci Campus, Giessen, GERMANY
SP HIC FAIR Helmholtz Int Ctr
HO Justus Liebig Univ, Sci Campus
AB We present results of an R&D program to develop a forward calorimeter system (FCS) for the STAR experiment at the Relativistic Heavy Ion Collider at BNL. The FCS is a very compact, compensated, finely granulated, high resolution calorimeter system being developed for p+p and p+A program at RHIC. The FCS prototype consists of both electromagnetic and hadron calorimeters. The electromagnetic portion of the detector is constructed with W powder and scintillation fibers. The hadronic calorimeter is a traditional Pb/Sc-plate sandwich design. Both calorimeters were readout with Hamamatsu MPPCs. A full-scale prototype of the FCS was tested with a beam at FNAL in March 2014. We present details of the design, construction technique and performance of the FCS prototype during the test run at FNAL.
C1 [Tsai, O. D.; Dunkelberger, L. E.; Huang, H. Z.; Igo, G.; Landry, K.; Liu, X.; Pan, Y. X.; Sergeeva, M.; Shah, N.; Trentalange, S.] Univ Calif Los Angeles, Los Angeles, CA 90095 USA.
   [Aschenauer, E.; Christie, W.; Fazio, S.; Kisilev, A.] Brookhaven Natl Lab, Upton, NY 11973 USA.
   [Gagliardi, C. A.; Mondal, M. M.] Texas A&M Univ, College Stn, TX 77843 USA.
   [Heppelmann, S.] Penn State Univ, University Pk, PA 16802 USA.
   [Jacobs, W. W.; Visser, G.; Wissink, S.] Indiana Univ, CEEM, Bloomington, IN 47408 USA.
   [Sichtermann, E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Tsai, OD (reprint author), Univ Calif Los Angeles, Los Angeles, CA 90095 USA.
EM tsai@physics.ucla.edu
RI Fazio, Salvatore /G-5156-2010
NR 4
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 587
AR 012053
DI 10.1088/1742-6596/587/1/012053
PG 10
WC Physics, Particles & Fields
SC Physics
GA BC4CC
UT WOS:000352292400053
ER

PT S
AU Woody, C
   Kistenev, E
AF Woody, C.
   Kistenev, E.
CA PHENIX Collaboration
GP IOP
TI Design Studies of the Calorimeter Systems for the sPHENIX Experiment at
   RHIC and Future Upgrade Plans
SO 16TH INTERNATIONAL CONFERENCE ON CALORIMETRY IN HIGH ENERGY PHYSICS
   (CALOR 2014)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 16th International Conference on Calorimetry in High Energy Physics
   (CALOR)
CY APR 06-11, 2014
CL Justus Liebig Univ, Sci Campus, Giessen, GERMANY
SP HIC FAIR Helmholtz Int Ctr
HO Justus Liebig Univ, Sci Campus
AB The PHENIX Experiment at RHIC is planning a series of major upgrades that will enable a comprehensive measurement of jets in relativistic heavy ion collisions, provide enhanced physics capabilities for studying nucleon-nucleus and polarized proton collisions, and allow a detailed study of electron-nucleus collisions at the Electron Ion Collider at Brookhaven (eRHIC). The first of these upgrades, sPHENIX, will be based on the former BaBar magnet and will include a hadronic calorimeter and new electromagnetic calorimeter that will cover 1.1 units in pseudorapidity and 27c in azimuth in the central region, resulting in a factor of 6 increase in acceptance over the present PHENIX detector. The electromagnetic calorimeter will be a tungsten scintillating fiber design with a radiation length 7 mm and a Moliere radius similar to 2 cm. It will have a total depth of 18 radiation lengths and an energy resolution 15%/4E. The hadronic calorimeter will consist of steel plates with scintillating tiles in between that are read out with wavelength shifting fibers, It will have a total depth of 5 interaction lengths and an energy resolution 100%/4E. Both calorimeters will use silicon photomultipliers as the readout sensor. Detailed design studies and Monte Carlo simulations for both calorimeters have been carried out and prototype detectors have been constructed and tested in a test beam at Fermi lab in February 2014. This contribution describes these design studies for the sPHENIX experiment and its future upgrade plans at RHIC.
C1 [Woody, C.; Kistenev, E.] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
RP Woody, C (reprint author), Brookhaven Natl Lab, Dept Phys, Bldg 510C, Upton, NY 11973 USA.
EM woody@bnl.gov; kistenev@bnl.gov
NR 3
TC 0
Z9 0
U1 0
U2 0
PU IOP PUBLISHING LTD
PI BRISTOL
PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
SN 1742-6588
J9 J PHYS CONF SER
PY 2015
VL 587
AR 012054
DI 10.1088/1742-6596/587/1/012054
PG 8
WC Physics, Particles & Fields
SC Physics
GA BC4CC
UT WOS:000352292400054
ER

PT S
AU Haranczyk, M
   Martin, RL
AF Haranczyk, M.
   Martin, R. L.
BE Vagenas, EC
   Vlachos, DS
   Bastos, C
   Hofer, T
   Kominis, Y
   Kosmas, O
   LeLay, G
   DePadova, P
   Rode, B
   Suraud, E
   Varga, K
TI Mathematical Tools for Discovery of Nanoporous Materials for Energy
   Applications
SO 3RD INTERNATIONAL CONFERENCE ON MATHEMATICAL MODELING IN PHYSICAL
   SCIENCES (IC-MSQUARE 2014)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 3rd International Conference on Mathematical Modeling in Physical
   Sciences (IC-MSQUARE)
CY AUG 28-31, 2014
CL Madrid, SPAIN
ID CRYSTALLINE POROUS MATERIALS; METAL-ORGANIC FRAMEWORKS;
   HIGH-SURFACE-AREA; POLYMER NETWORKS
AB Porous materials such as zeolites and metal organic frameworks have been of growing importance as materials for energy-related applications such as CO2 capture, hydrogen and methane storage, and catalysis. The current state-of-the-art molecular simulations allow for accurate in silico prediction of materials' properties but the computational cost of such calculations prohibits their application in the characterisation of very large sets of structures, which would be required to perform brute-force screening. Our work focuses on the development of novel methodologies to efficiently characterize and explore this complex materials space. In particular, we have been developing algorithms and tools for enumeration and characterisation of porous material databases as well as efficient screening approaches. Our methodology represents a ensemble of mathematical methods. We have used Voronoi tessellation-based techniques to enable high-throughput structure characterisation, statistical techniques to perform comparison and screening, and continuous optimisation to design materials. This article outlines our developments in material design.
C1 [Haranczyk, M.; Martin, R. L.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Haranczyk, M (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
EM mharanczyk@lbl.gov
RI Haranczyk, Maciej/A-6380-2014
OI Haranczyk, Maciej/0000-0001-7146-9568
NR 14
TC 1
Z9 1
U1 1
U2 9
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 574
AR 012103
DI 10.1088/1742-6596/574/1/012103
PG 5
WC Mathematics, Applied; Physics, Applied; Physics, Multidisciplinary
SC Mathematics; Physics
GA BC4LF
UT WOS:000352595600103
ER

PT S
AU David, G
AF David, Gabor
GP IOP
TI Event characterization in (very) asymmetric collisions
SO 9TH INTERNATIONAL WORKSHOP ON HIGH-PT PHYSICS AT LHC
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 9th International Workshop on High-pT Physics at LHC
CY SEP 24-28, 2013
CL Grenoble, FRANCE
AB Event-by-event reconstruction of the collision geometry using some incarnation of the Glauber-model is a widely accepted method in studying heavy ion collisions. While there is no known problem with the procedure when applied to the collision of two large ions, we will argue that in very asymmetric collisions, like p(d)+A with at least one hard scattering process occuring the event geometry deduced with the simple Glauber-model may be biased.
C1 Brookhaven Natl Lab, Upton, NY 11973 USA.
RP David, G (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA.
EM david@bnl.gov
NR 12
TC 0
Z9 0
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 589
AR 012005
DI 10.1088/1742-6596/589/1/012005
PG 6
WC Physics, Nuclear
SC Physics
GA BC4AG
UT WOS:000352195100005
ER

PT S
AU Tannenbaum, MJ
AF Tannenbaum, M. J.
GP IOP
TI How do quarks and gluons lose energy in the QGP?
SO 9TH INTERNATIONAL WORKSHOP ON HIGH-PT PHYSICS AT LHC
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 9th International Workshop on High-pT Physics at LHC
CY SEP 24-28, 2013
CL Grenoble, FRANCE
ID LARGE TRANSVERSE-MOMENTUM; ROOT-S(NN)=2.76 TEV; INCLUSIVE PROCESSES;
   COLLISIONS; PHENIX; QCD
AB RHIC introduced the method of hard scattering of partons as an in-situ probe of the the medium produced in A+A collisions. A suppression, R-AA approximate to 0.2 relative to binary-scaling, was discovered for pi(0) production in the range 5 <= p(T) <= 20 GeV/c in central Au+Au collisions at root s(NN) = 200 GeV, and surprisingly also for single-electrons from the decay of heavy quarks. Both these results have been confirmed in Pb+Pb collisions at the LHC at root s(NN) = 2.76 TeV. Interestingly, in this p(T) range the LHC results for pions nearly overlap the RHIC results. Thus, due to the flatter spectrum, the energy loss in the medium at LHC in this p(T) range must be similar to 40% larger than at RHIC. Unique at the LHC are the beautiful measurements of the fractional transverse momentum imbalance 1 - <(p) over capT(2)/(p) over capT(1)> of di-jets in Pb+Pb collisions. At the Utrecht meeting in 2011, I corrected for the fractional imbalance of di-jets with the same cuts in p-p collisions and showed that the relative fractional jet imbalance in Pb+Pb/p-p is approximate to 15% for jets with 120 <= (p) over capT(1)<= 360 GeV/c. CMS later confirmed this much smaller imbalance compared to the same quantity derived from two-particle correlations of di-jet fragments at RHIC corresponding to jet (p) over cap (T) approximate to 10-20 GeV/c, which appear to show a much larger fractional jet imbalance approximate to 45% in this lower (p) over cap (T) range. The variation of apparent energy loss in the medium as a function of both p(T) and root S-NN is striking and presents a challenge to both theory and experiment for improved understanding. There are many other such unresolved issues, for instance, the absence of evidence for (q) over cap effect, due to momentum transferred to the medium by outgoing partons, which would widen the away-side di-jet and di-hadron correlations in a similar fashion as the k(T)-effect. Another issue well known from experiments at the CERN ISR, SpS and SpS collider is that parton-parton hard-collisions make negligible contribution to multiplicity or transverse energy production in p-p collisions-soft particles, with p(T) <= 2 GeV/c, predominate. Thus an apparent hard scattering component for A+A multiplicity distributions based on a popular formula, dN(ch)(AA)/d eta = [(1 - x) < N-part > dN(ch)(pp)/d eta/2 + x < N-coll > dN(ch)(pp)/d eta], seems to be an unphysical way to understand the deviation from N-part scaling. Based on recent p-p and d+A measurements, a more physical way is presented along with several other stimulating results and ideas from recent d+Au (p+Pb) measurements.
C1 Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
RP Tannenbaum, MJ (reprint author), Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
EM mjt@bnl.gov
OI Tannenbaum, Michael/0000-0002-8840-5314
NR 54
TC 0
Z9 0
U1 0
U2 3
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 589
AR 012019
DI 10.1088/1742-6596/589/1/012019
PG 16
WC Physics, Nuclear
SC Physics
GA BC4AG
UT WOS:000352195100019
ER

PT J
AU Aalseth, CE
   Agnes, P
   Alton, A
   Arisaka, K
   Asner, DM
   Back, HO
   Baldin, B
   Biery, K
   Bonfini, G
   Bossa, M
   Brigatti, A
   Brodsky, J
   Budano, F
   Cadonati, L
   Cadoni, M
   Calaprice, F
   Canci, N
   Candela, A
   Cao, H
   Cariello, M
   Cavalcante, P
   Chepurnov, A
   Cocco, AG
   Condon, C
   Crippa, L
   D'Angelo, D
   D'Incecco, M
   Davini, S
   De Deo, M
   Derbin, A
   Devoto, A
   Di Eusanio, F
   Edkins, E
   Empl, A
   Fan, A
   Fiorillo, G
   Fomenko, K
   Forster, G
   Foxe, M
   Franco, D
   Gabriele, F
   Galbiati, C
   Goretti, A
   Grandi, L
   Gromov, M
   Guan, MY
   Guardincerri, Y
   Hackett, B
   Herner, K
   Hime, A
   Humble, P
   Hungerford, E
   Ianni, A
   Ianni, A
   Jaffe, DE
   Jollet, C
   Keeter, K
   Kendziora, C
   Kidner, S
   Kobychev, V
   Koh, G
   Korablev, D
   Korga, G
   Kurlej, A
   Li, PX
   Lissia, M
   Lombardi, P
   Ludhova, L
   Luitz, S
   Lukyachenko, G
   Ma, YQ
   Machulin, I
   Mandarano, A
   Mari, SM
   Maricic, J
   Marini, L
   Markov, D
   Martoff, J
   Meregaglia, A
   Meroni, E
   Meyers, PD
   Miletic, T
   Milincic, R
   Montuschi, M
   Monzani, ME
   Mosteiro, P
   Mount, B
   Muratova, V
   Musico, P
   Montanari, D
   Nelson, A
   Odrowski, S
   Odrzywolek, A
   Orrell, JL
   Orsini, M
   Ortica, F
   Pagani, L
   Pallavicini, M
   Pantic, E
   Parmeggiano, S
   Parsells, B
   Pelczar, K
   Pelliccia, N
   Perasso, S
   Perasso, L
   Pocar, A
   Pordes, S
   Pugachev, D
   Qian, H
   Randle, K
   Ranucci, G
   Razeto, A
   Recine, K
   Reinhold, B
   Renshaw, A
   Romani, A
   Rossi, N
   Rossi, B
   Rountree, SD
   Sablone, D
   Saggese, P
   Saldanha, R
   Sands, W
   Sangiorgio, S
   Segreto, E
   Semenov, D
   Shields, E
   Skorokhvatov, M
   Smallcomb, M
   Smirnov, O
   Sotnikov, A
   Suvurov, Y
   Tartaglia, R
   Tatarowicz, J
   Testera, G
   Tonazzo, A
   Unzhakov, E
   Vogelaar, RB
   Wada, M
   Walker, SE
   Wang, H
   Wang, Y
   Watson, AW
   Westerdale, S
   Williams, R
   Wojcik, M
   Xu, J
   Yang, CG
   Yoo, J
   Yu, B
   Zavatarelli, S
   Zhong, WL
   Zuzel, G
AF Aalseth, C. E.
   Agnes, P.
   Alton, A.
   Arisaka, K.
   Asner, D. M.
   Back, H. O.
   Baldin, B.
   Biery, K.
   Bonfini, G.
   Bossa, M.
   Brigatti, A.
   Brodsky, J.
   Budano, F.
   Cadonati, L.
   Cadoni, M.
   Calaprice, F.
   Canci, N.
   Candela, A.
   Cao, H.
   Cariello, M.
   Cavalcante, P.
   Chepurnov, A.
   Cocco, A. G.
   Condon, C.
   Crippa, L.
   D'Angelo, D.
   D'Incecco, M.
   Davini, S.
   De Deo, M.
   Derbin, A.
   Devoto, A.
   Di Eusanio, F.
   Edkins, E.
   Empl, A.
   Fan, A.
   Fiorillo, G.
   Fomenko, K.
   Forster, G.
   Foxe, M.
   Franco, D.
   Gabriele, F.
   Galbiati, C.
   Goretti, A.
   Grandi, L.
   Gromov, M.
   Guan, M. Y.
   Guardincerri, Y.
   Hackett, B.
   Herner, K.
   Hime, A.
   Humble, P.
   Hungerford, E.
   Ianni, Al.
   Ianni, An.
   Jaffe, D. E.
   Jollet, C.
   Keeter, K.
   Kendziora, C.
   Kidner, S.
   Kobychev, V.
   Koh, G.
   Korablev, D.
   Korga, G.
   Kurlej, A.
   Li, P. X.
   Lissia, M.
   Lombardi, P.
   Ludhova, L.
   Luitz, S.
   Lukyachenko, G.
   Ma, Y. Q.
   Machulin, I.
   Mandarano, A.
   Mari, S. M.
   Maricic, J.
   Marini, L.
   Markov, D.
   Martoff, J.
   Meregaglia, A.
   Meroni, E.
   Meyers, P. D.
   Miletic, T.
   Milincic, R.
   Montuschi, M.
   Monzani, M. E.
   Mosteiro, P.
   Mount, B.
   Muratova, V.
   Musico, P.
   Montanari, D.
   Nelson, A.
   Odrowski, S.
   Odrzywolek, A.
   Orrell, J. L.
   Orsini, M.
   Ortica, F.
   Pagani, L.
   Pallavicini, M.
   Pantic, E.
   Parmeggiano, S.
   Parsells, B.
   Pelczar, K.
   Pelliccia, N.
   Perasso, S.
   Perasso, L.
   Pocar, A.
   Pordes, S.
   Pugachev, D.
   Qian, H.
   Randle, K.
   Ranucci, G.
   Razeto, A.
   Recine, K.
   Reinhold, B.
   Renshaw, A.
   Romani, A.
   Rossi, N.
   Rossi, B.
   Rountree, S. D.
   Sablone, D.
   Saggese, P.
   Saldanha, R.
   Sands, W.
   Sangiorgio, S.
   Segreto, E.
   Semenov, D.
   Shields, E.
   Skorokhvatov, M.
   Smallcomb, M.
   Smirnov, O.
   Sotnikov, A.
   Suvurov, Y.
   Tartaglia, R.
   Tatarowicz, J.
   Testera, G.
   Tonazzo, A.
   Unzhakov, E.
   Vogelaar, R. B.
   Wada, M.
   Walker, S. E.
   Wang, H.
   Wang, Y.
   Watson, A. W.
   Westerdale, S.
   Williams, R.
   Wojcik, M.
   Xu, J.
   Yang, C. G.
   Yoo, J.
   Yu, B.
   Zavatarelli, S.
   Zhong, W. L.
   Zuzel, G.
TI The DarkSide Multiton Detector for the Direct Dark Matter Search
SO ADVANCES IN HIGH ENERGY PHYSICS
LA English
DT Article
ID GRAN SASSO; LIQUID ARGON
AB Although the existence of dark matter is supported by many evidences, based on astrophysical measurements, its nature is still completely unknown. One major candidate is represented by weakly interacting massive particles (WIMPs), which could in principle be detected through their collisions with ordinary nuclei in a sensitive target, producing observable low-energy (< 100 keV) nuclear recoils. The DarkSide program aims at the WIPMs detection using a liquid argon time projection chamber (LAr-TPC). In this paper we quickly review the DarkSide program focusing in particular on the next generation experiment DarkSide-G2, a 3.6-ton LAr-TPC. The different detector components are described as well as the improvements needed to scale the detector from DarkSide50 (50 kg LAr-TPC) up to DarkSide-G2. Finally, the preliminary results on background suppression and expected sensitivity are presented.
C1 [Aalseth, C. E.; Asner, D. M.; Foxe, M.; Hime, A.; Humble, P.; Orrell, J. L.; Williams, R.] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Agnes, P.; Franco, D.; Perasso, S.; Tonazzo, A.] Univ Paris Diderot, Sorbonne Paris Cite, APC, F-75205 Paris, France.
   [Alton, A.; Smallcomb, M.] Augustana Coll, Dept Phys & Astron, Sioux Falls, SD 57197 USA.
   [Arisaka, K.; Canci, N.; Fan, A.; Pantic, E.; Renshaw, A.; Suvurov, Y.; Wang, H.] Univ Calif Los Angeles, Dept Phys & Astron, Los Angeles, CA 90095 USA.
   [Back, H. O.; Brodsky, J.; Calaprice, F.; Cao, H.; Condon, C.; Di Eusanio, F.; Galbiati, C.; Goretti, A.; Ianni, An.; Koh, G.; Meyers, P. D.; Mosteiro, P.; Nelson, A.; Parsells, B.; Qian, H.; Rossi, B.; Sands, W.; Shields, E.; Wada, M.; Westerdale, S.; Xu, J.] Princeton Univ, Dept Phys, Princeton, NJ 08544 USA.
   [Baldin, B.; Biery, K.; Guardincerri, Y.; Herner, K.; Kendziora, C.; Montanari, D.; Pordes, S.; Yoo, J.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
   [Bonfini, G.; Candela, A.; Cavalcante, P.; D'Incecco, M.; De Deo, M.; Gabriele, F.; Ianni, Al.; Montuschi, M.; Odrowski, S.; Orsini, M.; Razeto, A.; Rossi, N.; Segreto, E.; Tartaglia, R.] Lab Nazl Gran Sasso, I-67010 Assergi, Italy.
   [Bossa, M.] Gran Sasso Sci Inst, I-67100 Laquila, Italy.
   [Brigatti, A.; Crippa, L.; D'Angelo, D.; Lombardi, P.; Ludhova, L.; Meroni, E.; Parmeggiano, S.; Ranucci, G.; Saggese, P.] Univ Milan, Dept Phys, I-20133 Milan, Italy.
   [Brigatti, A.; Crippa, L.; D'Angelo, D.; Lombardi, P.; Ludhova, L.; Meroni, E.; Parmeggiano, S.; Ranucci, G.; Saggese, P.] Ist Nazl Fis Nucl, I-20133 Milan, Italy.
   [Budano, F.; Mandarano, A.; Mari, S. M.; Marini, L.] Univ Rome Tre, Dept Phys, I-00146 Rome, Italy.
   [Budano, F.; Mandarano, A.; Mari, S. M.; Marini, L.] Ist Nazl Fis Nucl, I-00146 Rome, Italy.
   [Cadonati, L.; Forster, G.; Kurlej, A.; Pocar, A.; Randle, K.] Univ Massachusetts, Dept Phys, Amherst, MA 01003 USA.
   [Cadoni, M.; Devoto, A.; Lissia, M.] Univ Cagliari, Dept Phys, I-09042 Cagliari, Italy.
   [Cadoni, M.; Devoto, A.; Lissia, M.] Ist Nazl Fis Nucl, I-09042 Cagliari, Italy.
   [Cariello, M.; Musico, P.; Pagani, L.; Pallavicini, M.; Perasso, L.; Testera, G.; Zavatarelli, S.] Univ Genoa, Dept Phys, I-16146 Genoa, Italy.
   [Cariello, M.; Musico, P.; Pagani, L.; Pallavicini, M.; Perasso, L.; Testera, G.; Zavatarelli, S.] Ist Nazl Fis Nucl, I-16146 Genoa, Italy.
   [Chepurnov, A.; Gromov, M.; Lukyachenko, G.] Moscow MV Lomonosov State Univ, Skobeltsyn Inst Nucl Phys, Moscow 119991, Russia.
   [Cocco, A. G.; Fiorillo, G.; Rossi, B.; Walker, S. E.] Univ Naples Federico II, Dept Phys, I-80126 Naples, Italy.
   [Cocco, A. G.; Fiorillo, G.; Rossi, B.; Walker, S. E.] Ist Nazl Fis Nucl, I-80126 Naples, Italy.
   [Davini, S.; Empl, A.; Hungerford, E.; Korga, G.; Sablone, D.] Univ Houston, Dept Phys, Houston, TX 77204 USA.
   [Derbin, A.; Muratova, V.; Semenov, D.; Unzhakov, E.] St Petersburg Nucl Phys Inst, Gatchina 188350, Russia.
   [Edkins, E.; Hackett, B.; Maricic, J.; Milincic, R.; Reinhold, B.] Univ Hawaii, Dept Phys & Astron, Honolulu, HI 96822 USA.
   [Fomenko, K.; Korablev, D.; Smirnov, O.; Sotnikov, A.] Joint Inst Nucl Res, Dubna 141980, Russia.
   [Grandi, L.; Saldanha, R.] Univ Chicago, Enrico Fermi Inst, Kavli Inst, Chicago, IL 60637 USA.
   [Grandi, L.; Saldanha, R.] Univ Chicago, Dept Phys, Chicago, IL 60637 USA.
   [Guan, M. Y.; Li, P. X.; Ma, Y. Q.; Wang, Y.; Yang, C. G.; Zhong, W. L.] Inst High Energy Phys, Beijing 100049, Peoples R China.
   [Jaffe, D. E.; Yu, B.] Brookhaven Natl Lab, Upton, NY 11973 USA.
   [Jollet, C.; Meregaglia, A.] Univ Strasbourg, CNRS, IN2P3, IPHC, F-67037 Strasbourg, France.
   [Keeter, K.; Mount, B.] Black Hills State Univ, Sch Nat Sci, Spearfish, SD 57799 USA.
   [Kidner, S.; Rountree, S. D.; Vogelaar, R. B.] Virginia Tech, Dept Phys, Blacksburg, VA 24061 USA.
   [Kobychev, V.] Natl Acad Sci Ukraine, Inst Nucl Res, UA-03680 Kiev, Ukraine.
   [Luitz, S.; Monzani, M. E.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA.
   [Machulin, I.; Markov, D.; Pugachev, D.; Skorokhvatov, M.] Natl Res Ctr, Kurchatov Inst, Moscow 123182, Russia.
   [Martoff, J.; Miletic, T.; Recine, K.; Tatarowicz, J.; Watson, A. W.] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA.
   [Odrzywolek, A.; Pelczar, K.; Wojcik, M.; Zuzel, G.] Jagiellonian Univ, Smoluchowski Inst Phys, PL-30059 Krakow, Poland.
   [Ortica, F.; Pelliccia, N.; Romani, A.] Univ Perugia, Dept Chem Biol & Biotechnol, I-06123 Perugia, Italy.
   [Ortica, F.; Pelliccia, N.; Romani, A.] Ist Nazl Fis Nucl, I-06123 Perugia, Italy.
   [Pantic, E.] Univ Calif Davis, Dept Phys, Davis, CA 95616 USA.
   [Sangiorgio, S.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Fiorillo, G (reprint author), Univ Naples Federico II, Dept Phys, I-80126 Naples, Italy.
EM giuliana.fiorillo@na.infn.it
RI Yoo, Jonghee/K-8394-2016; Ortica, Fausto/C-1001-2013; Kobychev,
   Vladislav/B-3322-2008; DAngelo, Davide/K-9164-2013; Fiorillo,
   Giuliana/A-2248-2012; Romani, Aldo/G-8103-2012; Machulin,
   Igor/R-9711-2016; Skorokhvatov, Mikhail/R-9735-2016; Inst. of Physics,
   Gleb Wataghin/A-9780-2017; Razeto, Alessandro/J-3320-2015; Pallavicini,
   Marco/G-5500-2012; Humble, Paul/E-4766-2015; Humble, Paul/K-1961-2012;
   Orrell, John/E-9313-2015; Canci, Nicola/E-7498-2017; Ranucci,
   Gioacchino/O-2200-2015; 
OI Ortica, Fausto/0000-0001-8276-452X; Kobychev,
   Vladislav/0000-0003-0030-7451; DAngelo, Davide/0000-0001-9857-8107;
   Fiorillo, Giuliana/0000-0002-6916-6776; Romani,
   Aldo/0000-0002-7338-0097; Razeto, Alessandro/0000-0002-0578-097X;
   Pallavicini, Marco/0000-0001-7309-3023; Humble,
   Paul/0000-0002-2632-6557; Franco, Davide/0000-0001-5604-2531; Xu,
   Jingke/0000-0001-8084-5609; Unzhakov, Evgeniy/0000-0003-2952-6412;
   Westerdale, Shawn/0000-0001-8824-6205; Rossi,
   Nicola/0000-0002-7046-528X; Wang, Yi/0000-0002-7351-6978; Orrell,
   John/0000-0001-7968-4051; Canci, Nicola/0000-0002-4797-4297; Cadoni,
   Mariano/0000-0001-5595-7537; Rossi, Biagio/0000-0002-0807-8772; Devoto,
   Alberto/0000-0002-2263-734X; Ranucci, Gioacchino/0000-0002-3591-8191;
   Derbin, Alexander/0000-0002-4351-2255; Zhong, Weili/0000-0002-4566-5490
NR 38
TC 3
Z9 3
U1 6
U2 32
PU HINDAWI PUBLISHING CORP
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 1687-7357
EI 1687-7365
J9 ADV HIGH ENERGY PHYS
JI Adv. High. Energy Phys.
PY 2015
AR 541362
DI 10.1155/2015/541362
PG 8
WC Physics, Particles & Fields
SC Physics
GA CG2VL
UT WOS:000353133400001
ER

PT J
AU Davies, CW
   Stjepanovic, G
   Hurley, JH
AF Davies, Christopher W.
   Stjepanovic, Goran
   Hurley, James H.
TI How the Atg1 complex assembles to initiate autophagy
SO AUTOPHAGY
LA English
DT Editorial Material
DE analytical ultracentrifugation; Atg13; Atg17; EAT domain;
   hydrogen-deuterium exchange mass spectrometry
C1 [Davies, Christopher W.; Stjepanovic, Goran; Hurley, James H.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA.
   [Davies, Christopher W.; Stjepanovic, Goran; Hurley, James H.] Univ Calif Berkeley, Calif Inst Quantitat Biosci, Berkeley, CA 94720 USA.
   [Hurley, James H.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA.
RP Hurley, JH (reprint author), Univ Calif Berkeley, Dept Mol & Cell Biol, 229 Stanley Hall, Berkeley, CA 94720 USA.
EM jimhurley@berkeley.edu
RI Stjepanovic, Goran/A-7902-2010
OI Stjepanovic, Goran/0000-0002-4841-9949
FU NIGMS NIH HHS [GM111730, F32 GM112301, GM112301, R01 GM111730]
NR 0
TC 0
Z9 0
U1 0
U2 1
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA
SN 1554-8627
EI 1554-8635
J9 AUTOPHAGY
JI Autophagy
PD JAN
PY 2015
VL 11
IS 1
BP 185
EP 186
DI 10.4161/15548627.2014.984281
PG 2
WC Cell Biology
SC Cell Biology
GA CF7ZA
UT WOS:000352773700015
PM 25700739
ER

PT J
AU Porosoff, MD
   Kattel, S
   Li, WH
   Liu, P
   Chen, JG
AF Porosoff, Marc D.
   Kattel, Shyam
   Li, Wenhui
   Liu, Ping
   Chen, Jingguang G.
TI Identifying trends and descriptors for selective CO2 conversion to CO
   over transition metal carbides
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID MOLYBDENUM CARBIDE; TUNGSTEN CARBIDE; CATALYSTS; HYDROGENATION; GAS;
   METHANE; ADSORPTION; SURFACES; ACTIVATION; REDUCTION
AB Catalytic reduction of CO2 requires active, selective and low-cost catalysts. Results of this study show that transition metal carbides are a class of promising catalysts and their activity is correlated with oxygen binding energy and reducibility as shown by DFT calculations and in situ measurements.
C1 [Porosoff, Marc D.; Li, Wenhui; Chen, Jingguang G.] Columbia Univ, Dept Chem Engn, New York, NY 10027 USA.
   [Kattel, Shyam; Liu, Ping; Chen, Jingguang G.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA.
RP Chen, JG (reprint author), Columbia Univ, Dept Chem Engn, 500 W 120th St, New York, NY 10027 USA.
EM jgchen@columbia.edu
RI Porosoff, Marc/N-2816-2015
FU U.S. Department of Energy, Office of Basic Energy Sciences
   [DE-AC02-98CH10886]; US Department of Energy; National Energy Research
   Scientific Computing Center (NERSC) - Office of Science of the U.S.
   Department of Energy [DE-AC02-05CH11231]
FX The work was carried out under Contract No. DE-AC02-98CH10886 with the
   U.S. Department of Energy, Office of Basic Energy Sciences. The DFT
   calculations were performed using computational resources at the Center
   for Functional Nanomaterials, BNL, supported by US Department of Energy
   and the National Energy Research Scientific Computing Center (NERSC)
   supported by the Office of Science of the U.S. Department of Energy
   under Contract No. DE-AC02-05CH11231.
NR 28
TC 11
Z9 12
U1 17
U2 103
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 32
BP 6988
EP 6991
DI 10.1039/c5cc01545f
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CF5XM
UT WOS:000352630600024
PM 25799361
ER

PT J
AU Trebotich, D
   Graves, DT
AF Trebotich, David
   Graves, Daniel T.
TI AN ADAPTIVE FINITE VOLUME METHOD FOR THE INCOMPRESSIBLE NAVIER-STOKES
   EQUATIONS IN COMPLEX GEOMETRIES
SO COMMUNICATIONS IN APPLIED MATHEMATICS AND COMPUTATIONAL SCIENCE
LA English
DT Article
DE incompressible Navier-Stokes; embedded boundary method; finite volume
   method; cut cell method; projection method; adaptive mesh refinement
ID EMBEDDED BOUNDARY METHOD; HYPERBOLIC CONSERVATION-LAWS; CARTESIAN GRID
   METHOD; PROJECTION METHOD; EULER EQUATIONS; CYLINDER WAKE; IRREGULAR
   DOMAINS; MESH REFINEMENT; HEAT-EQUATION; VISCOUS-FLOW
AB We present an adaptive, finite volume algorithm to solve the incompressible Navier-Stokes equations in complex geometries. The algorithm is based on the embedded boundary method, in which finite volume approximations are used to discretize the solution in cut cells that result from intersecting the irregular boundary with a structured Cartesian grid. This approach is conservative and reduces to a standard finite difference method in grid cells away from the boundary. We solve the incompressible flow equations using a predictor-corrector formulation. Hyperbolic advection terms are obtained by higher-order upwinding without the use of extrapolated data in covered cells. The small-cell stability problem associated with explicit embedded boundary methods for hyperbolic systems is avoided by the use of a volume-weighted scheme in the advection step and is consistent with construction of the right-hand side of the elliptic solvers. The Helmholtz equations resulting from viscous source terms are advanced in time by the Crank-Nicolson method, which reduces solver runtime compared to other second-order time integrators by a half. Incompressibility is enforced by a second-order approximate projection method that makes use of a new conservative cell-centered gradient in cut cells that is consistent with the volume-weighted scheme. The algorithm is also capable of block structured adaptive mesh refinement to increase spatial resolution dynamically in regions of interest. The resulting overall method is second-order accurate for sufficiently smooth problems. In addition, the algorithm is implemented in a high-performance computing framework and can perform structured-grid fluid dynamics calculations at unprecedented scale and resolution, up to 262,144 processor cores. We demonstrate robustness and performance of the algorithm by simulating incompressible flow for a wide range of Reynolds numbers in two and three dimensions: Stokes and low Reynolds number flows in both constructed and image data geometries (Re << 1 to Re = 1), flow past a cylinder (Re = 300), flow past a sphere (Re = 600) and turbulent flow in a contraction (Re = 6300).
C1 [Trebotich, David; Graves, Daniel T.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA.
RP Trebotich, D (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM dptrebotich@lbl.gov; dtgraves@lbl.gov
FU U.S. Department of Energy, Office of Science, Office of Advanced
   Scientific Computing Research; Office of Basic Energy Sciences Energy
   Frontier Research Centers; National Energy Research Scientific Computing
   Center [DE-AC02-05CH11231]; Oak Ridge Leadership Computing Facility;
   Office of Science of the DOE [DE-AC05-00OR22725, DE-AC02-06CH11357];
   Argonne National Laboratory; Office of Science, Office of Basic Energy
   Sciences, of the DOE [DE-AC02-05CH11231]
FX This material is based upon work supported by the U.S. Department of
   Energy, Office of Science, Office of Advanced Scientific Computing
   Research and in part by the Office of Basic Energy Sciences Energy
   Frontier Research Centers and used resources of the National Energy
   Research Scientific Computing Center all under contract number
   DE-AC02-05CH11231. This research used resources of the Oak Ridge
   Leadership Computing Facility, which is a DOE Office of Science User
   Facility supported by the Office of Science of the DOE under contract
   number DE-AC05-00OR22725. This research used resources of the Argonne
   Leadership Computing Facility at Argonne National Laboratory, which is
   supported by the Office of Science of the DOE under contract
   DE-AC02-06CH11357. Simulation data in Figure 12 is based upon
   synchrotron microtomography imagery acquired by Jonathan Ajo-Franklin
   and Marco Voltolini at the Advanced Light Source, Beamline 8.3.2, which
   is supported by the Office of Science, Office of Basic Energy Sciences,
   of the DOE under contract DE-AC02-05CH11231. Simulation data in Figure
   13 is based upon FIB-SEM imagery obtained by Lisa Chan at Tescan USA and
   processed by Terry Ligocki (LBNL), courtesy of Tim Kneafsey (LBNL).
NR 59
TC 7
Z9 7
U1 2
U2 15
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 1
BP 43
EP 82
DI 10.2140/camcos.2015.10.43
PG 40
WC Mathematics, Applied; Physics, Mathematical
SC Mathematics; Physics
GA CG0TG
UT WOS:000352982000003
ER

PT J
AU Schwartz, P
   Percelay, J
   Ligocki, TJ
   Johansen, H
   Graves, DT
   Devendran, D
   Colella, P
   Ateljevich, E
AF Schwartz, Peter
   Percelay, Julie
   Ligocki, Terry J.
   Johansen, Hans
   Graves, Daniel T.
   Devendran, Dharshi
   Colella, Phillip
   Ateljevich, Eli
TI HIGH-ACCURACY EMBEDDED BOUNDARY GRID GENERATION USING THE DIVERGENCE
   THEOREM
SO COMMUNICATIONS IN APPLIED MATHEMATICS AND COMPUTATIONAL SCIENCE
LA English
DT Article
DE Cartesian grid embedded boundaries; grid generation; finite volume
   methods
ID NAVIER-STOKES EQUATIONS; POISSONS-EQUATION; DIMENSIONS; MOMENTS; FLOW;
   3D
AB We present an algorithm to produce the necessary geometric information for finite volume calculations in the context of Cartesian grids with embedded boundaries. Given an order of accuracy for the overall calculation, we show what accuracy is required for each of the geometric quantities and we demonstrate how to calculate the moments using the divergence theorem. We demonstrate that, for a known flux, these moments can be used to create a flux divergence of the expected order.
C1 [Schwartz, Peter; Ligocki, Terry J.; Johansen, Hans; Graves, Daniel T.; Devendran, Dharshi; Colella, Phillip] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Appl Numer Algorithms Grp, Berkeley, CA 94720 USA.
   [Percelay, Julie] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
   [Ateljevich, Eli] Calif Dept Water Resources, Sacramento, CA 95821 USA.
RP Schwartz, P (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Appl Numer Algorithms Grp, 1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM poschwartz@lbl.gov; julie.percelay@gmail.com; tjligocki@lbl.gov;
   hjohansen@lbl.gov; dtgraves@lbl.gov; pdevendran@lbl.gov;
   pcolella@lbl.gov; eli.ateljevich@water.ca.gov
FU Office of Advanced Scientific Computing Research of the US Department of
   Energy [DE-AC02-05CH11231]
FX Research at LBNL was supported financially by the Office of Advanced
   Scientific Computing Research of the US Department of Energy under
   contract number DE-AC02-05CH11231. All work was done using the Chombo
   software infrastructure developed by LBNL [4; 5].
NR 19
TC 1
Z9 1
U1 1
U2 3
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 1
BP 83
EP 96
DI 10.2140/camcos.2015.10.83
PG 14
WC Mathematics, Applied; Physics, Mathematical
SC Mathematics; Physics
GA CG0TG
UT WOS:000352982000004
ER

PT J
AU Azarbad, H
   Niklinska, M
   Laskowski, R
   van Straalen, NM
   van Gestel, CAM
   Zhou, JZ
   He, ZL
   Wen, CQ
   Roling, WFM
AF Azarbad, Hamed
   Niklinska, Maria
   Laskowski, Ryszard
   van Straalen, Nico M.
   van Gestel, Cornelis A. M.
   Zhou, Jizhong
   He, Zhili
   Wen, Chongqing
   Roeling, Wilfred F. M.
TI Microbial community composition and functions are resilient to metal
   pollution along two forest soil gradients
SO FEMS MICROBIOLOGY ECOLOGY
LA English
DT Article
DE Illumina sequencing; GeoChip; metal pollution; soil microbial
   communities
ID HEAVY-METALS; BACTERIAL COMMUNITIES; DIVERSITY; MICROARRAY;
   CONTAMINATION; BIODIVERSITY; RESISTANCE; SEDIMENTS; GEOCHIP; LITTER
AB Despite the global importance of forests, it is virtually unknown how their soil microbial communities adapt at the phylogenetic and functional level to long-term metal pollution. Studying 12 sites located along two distinct gradients of metal pollution in Southern Poland revealed that functional potential and diversity (assessed using GeoChip 4.2) were highly similar across the gradients despite drastically diverging metal contamination levels. Metal pollution level did, however, significantly impact bacterial community structure (as shown by MiSeq Illumina sequencing of 16S rRNA genes), but not bacterial taxon richness and community composition. Metal pollution caused changes in the relative abundance of specific bacterial taxa, including Acidobacteria, Actinobacteria, Bacteroidetes, Chloroflexi, Firmicutes, Planctomycetes and Proteobacteria. Also, a group of metal-resistance genes showed significant correlations with metal concentrations in soil. Our study showed that microbial communities are resilient to metal pollution; despite differences in community structure, no clear impact of metal pollution levels on overall functional diversity was observed. While screens of phylogenetic marker genes, such as 16S rRNA genes, provide only limited insight into resilience mechanisms, analysis of specific functional genes, e.g. involved in metal resistance, appears to be a more promising strategy.
C1 [Azarbad, Hamed; Niklinska, Maria; Laskowski, Ryszard] Jagiellonian Univ, Inst Environm Sci, PL-30387 Krakow, Poland.
   [van Straalen, Nico M.; van Gestel, Cornelis A. M.] Vrije Univ Amsterdam, Fac Earth & Life Sci, Dept Ecol Sci, NL-1081 HV Amsterdam, Netherlands.
   [Zhou, Jizhong; He, Zhili; Wen, Chongqing] Univ Oklahoma, Inst Environm Genom, Norman, OK 73072 USA.
   [Zhou, Jizhong; He, Zhili; Wen, Chongqing] Univ Oklahoma, Dept Microbiol, Norman, OK 73072 USA.
   [Zhou, Jizhong; He, Zhili; Wen, Chongqing] Univ Oklahoma, Dept Plant Biol, Norman, OK 73072 USA.
   [Zhou, Jizhong] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
   [Zhou, Jizhong] Tsinghua Univ, Sch Environm, State Key Joint Lab Environm Simulat & Pollut Con, Beijing 100084, Peoples R China.
   [Roeling, Wilfred F. M.] Vrije Univ Amsterdam, Dept Mol Cell Physiol, Fac Earth & Life Sci, NL-1081 HV Amsterdam, Netherlands.
RP Azarbad, H (reprint author), Jagiellonian Univ, Inst Environm Sci, Gronostajowa 7, PL-30387 Krakow, Poland.
EM Hamed.Azarbad@uj.edu.pl
RI Laskowski, Ryszard/A-2680-2009; 
OI Laskowski, Ryszard/0000-0002-1968-3230; van Gestel,
   Kees/0000-0002-5651-0208
FU 'Environmental stress, population viability and adaptation' project
   [MPD/2009-3/5]; Institute of Environmental Sciences, Jagiellonian
   University [DS759]
FX This study was performed within the 'Environmental stress, population
   viability and adaptation' project (No. MPD/2009-3/5) and supported by
   the DS759 of the Institute of Environmental Sciences, Jagiellonian
   University.
NR 50
TC 13
Z9 14
U1 19
U2 99
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 0168-6496
EI 1574-6941
J9 FEMS MICROBIOL ECOL
JI FEMS Microbiol. Ecol.
PD JAN
PY 2015
VL 91
IS 1
DI 10.1093/femsec/fiu003
PG 11
WC Microbiology
SC Microbiology
GA CF8BT
UT WOS:000352781000002
PM 25764529
ER

PT J
AU Mahmoudi, N
   Robeson, MS
   Castro, HF
   Fortney, JL
   Techtmann, SM
   Joyner, DC
   Paradis, CJ
   Pfiffner, SM
   Hazen, TC
AF Mahmoudi, Nagissa
   Robeson, Michael S., II
   Castro, Hector F.
   Fortney, Julian L.
   Techtmann, Stephen M.
   Joyner, Dominique C.
   Paradis, Charles J.
   Pfiffner, Susan M.
   Hazen, Terry C.
TI Microbial community composition and diversity in Caspian Sea sediments
SO FEMS MICROBIOLOGY ECOLOGY
LA English
DT Article
DE Caspian Sea; marine sediments; bacteria; archaea; Illumina; PLFA
ID DEEP MARINE-SEDIMENTS; CONTINENTAL-MARGIN SEDIMENTS; AMMONIA-OXIDIZING
   ARCHAEA; SULFATE-REDUCING BACTERIA; METHANE TRANSITION ZONE;
   OIL-DEGRADING BACTERIA; EAST CHINA SEA; SUBSEAFLOOR SEDIMENTS; BENTHIC
   MACROFAUNA; ORGANIC-MATTER
AB The Caspian Sea is heavily polluted due to industrial and agricultural effluents as well as extraction of oil and gas reserves. Microbial communities can influence the fate of contaminants and nutrients. However, insight into the microbial ecology of the Caspian Sea significantly lags behind other marine systems. Here we describe microbial biomass, diversity and composition in sediments collected from three sampling stations in the Caspian Sea. Illumina sequencing of 16S rRNA genes revealed the presence of a number of known bacterial and archaeal heterotrophs suggesting that organic carbon is a primary factor shaping microbial communities. Surface sediments collected from bottom waters with low oxygen levels were dominated by Gammaproteobacteria while surface sediments collected from bottom waters under hypoxic conditions were dominated by Deltaproteobacteria, specifically sulfate-reducing bacteria. Thaumarchaeota was dominant across all surface sediments indicating that nitrogen cycling in this system is strongly influenced by ammonia-oxidizing archaea. This study provides a baseline assessment that may serve as a point of reference as this system changes or as the efficacy of new remediation efforts are implemented.
C1 [Mahmoudi, Nagissa; Fortney, Julian L.; Techtmann, Stephen M.; Joyner, Dominique C.; Hazen, Terry C.] Univ Tennessee, Dept Civil & Environm Engn, Knoxville, TN 37996 USA.
   [Robeson, Michael S., II; Hazen, Terry C.] Oak Ridge Natl Lab, BioSci Div, Oak Ridge, TN 37831 USA.
   [Castro, Hector F.] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.
   [Mahmoudi, Nagissa; Fortney, Julian L.; Techtmann, Stephen M.; Joyner, Dominique C.; Pfiffner, Susan M.; Hazen, Terry C.] Univ Tennessee, Ctr Environm Biotechnol, Knoxville, TN 37996 USA.
   [Paradis, Charles J.; Hazen, Terry C.] Univ Tennessee, Dept Earth & Planetary Sci, Knoxville, TN 37996 USA.
   [Hazen, Terry C.] Univ Tennessee, Dept Microbiol, Knoxville, TN 37996 USA.
RP Mahmoudi, N (reprint author), Univ Tennessee, Dept Civil & Environm Engn, 1414 Circle Dr, Knoxville, TN 37996 USA.
EM nagissa.m@gmail.com
RI Hazen, Terry/C-1076-2012; 
OI Hazen, Terry/0000-0002-2536-9993; Robeson, Michael/0000-0001-7119-6301
FU University of Tennessee [A13-0119-001]; BP America [A13-0119-001]
FX This research was supported by contract A13-0119-001 Deep Sea Basin
   Microbiology between the University of Tennessee and BP America.
NR 89
TC 5
Z9 5
U1 8
U2 52
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 0168-6496
EI 1574-6941
J9 FEMS MICROBIOL ECOL
JI FEMS Microbiol. Ecol.
PD JAN
PY 2015
VL 91
IS 1
DI 10.1093/femsec/fiu013
PG 11
WC Microbiology
SC Microbiology
GA CF8BT
UT WOS:000352781000009
ER

PT J
AU Chen, B
   Shi, J
   Zheng, XJ
   Zhou, Y
   Zhu, K
   Priya, S
AF Chen, Bo
   Shi, Jian
   Zheng, Xiaojia
   Zhou, Yuan
   Zhu, Kai
   Priya, Shashank
TI Ferroelectric solar cells based on inorganic-organic hybrid perovskites
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID ORGANOMETAL HALIDE PEROVSKITES; HIGH-EFFICIENCY; PHOTOVOLTAIC DEVICES;
   IODIDE PEROVSKITES; CHARGE SEPARATION; THIN-FILMS; BAND-GAP; BIFEO3;
   ELECTRON; ENHANCEMENT
AB Ferroelectric solar cells based on ferroelectric oxides have attracted significant attention owing to many unique advantages, such as the switchable photocurrent and photovoltage, and the above bandgap open circuit voltages. However, the small photocurrent densities of the typical ferroelectric solar cells greatly limit their photovoltaic performance. In this report, we experimentally revealed the polarization switching properties of inorganic-organic hybrid perovskites and developed ferroelectric solar cells based on the hybrid perovskites. Hybrid perovskite methylammonium lead trihalide (MAPbX(3)) thin films exhibited 180 degrees domain phase switching and polarization hysteresis loops. Ferroelectric solar cells based on the mixed halide MAPbI(3-x)Cl(x) thin film demonstrate a power conversion efficiency of 6.7% and the ferroelectric solar cells display switchable photovoltaic effects. This work provides an alternative but exhilarating solution for high-performance ferroelectric solar cells beyond inorganic ferroelectric oxides.
C1 [Chen, Bo; Zheng, Xiaojia; Zhou, Yuan; Priya, Shashank] Virginia Tech, Ctr Energy Harvesting Mat & Syst, Blacksburg, VA 24061 USA.
   [Shi, Jian] Rensselaer Polytech Inst, Dept Mat Sci & Engn, Troy, NY 12180 USA.
   [Zhu, Kai] Natl Renewable Energy Lab, Chem & Nanosci Ctr, Golden, CO 80401 USA.
RP Chen, B (reprint author), Virginia Tech, Ctr Energy Harvesting Mat & Syst, Blacksburg, VA 24061 USA.
EM bochen09@vt.edu; xiaojia@vt.edu; spriya@vt.edu
OI Zheng, Xiaojia/0000-0002-3963-4073
FU US Army [W15P7T-13-C-A910]; U.S. Department of Energy
   [DE-AC36-08-GO28308]; U.S. Department of Energy (DOE) SunShot Initiative
   under the Next Generation Photovoltaics 3 program [DE-FOA-0000990]
FX The authors gratefully acknowledge the financial support through US Army
   under contract no. W15P7T-13-C-A910. The work at the National Renewable
   Energy Laboratory was supported by the U.S. Department of Energy under
   Contract no. DE-AC36-08-GO28308. K.Z. acknowledges the support by the
   U.S. Department of Energy (DOE) SunShot Initiative under the Next
   Generation Photovoltaics 3 program (DE-FOA-0000990).
NR 64
TC 30
Z9 30
U1 13
U2 123
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 15
BP 7699
EP 7705
DI 10.1039/c5ta01325a
PG 7
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CF3IF
UT WOS:000352441100003
ER

PT J
AU Wu, M
   Wang, J
   Wu, ZX
   Xin, HLL
   Wang, DL
AF Wu, Min
   Wang, Jie
   Wu, Zexing
   Xin, Huolin L.
   Wang, Deli
TI Synergistic enhancement of nitrogen and sulfur co-doped graphene with
   carbon nanosphere insertion for the electrocatalytic oxygen reduction
   reaction
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID METAL-FREE ELECTROCATALYSTS; ALKALINE-MEDIUM; NANOTUBES; CATALYST;
   BORON; OXIDE; MEDIA; PERFORMANCE
AB A carbon black incorporated nitrogen and sulfur co-doped graphene (NSGCB) nanocomposite has been synthesized through one-pot annealing of a precursor mixture containing graphene oxide, thiourea, and acidized carbon black (CB). The NSGCB shows excellent performance for the oxygen reduction reaction (ORR) with the onset and half-wave potentials at 0.96 V and 0.81 V (vs. RHE), respectively, which are significantly higher compared to those of the catalysts derived from only graphene (0.90 V and 0.76 V) or carbon nanospheres (0.82 V and 0.74 V). The enhanced catalytic activity of the NSGCB electrode could be attributed to the synergistic effect of N/S co-doping and the enlarged interlayer space resulted from the insertion of carbon nanospheres into the graphene sheets. The four-electron selectivity and the limiting current density of the NSGCB nanocomposite are comparable to those of the commercial Pt/C catalyst. Furthermore, the NSGCB nanocomposite is superior to Pt/C in terms of long-term durability and tolerance to methanol poisoning.
C1 [Wu, Min; Wang, Jie; Wu, Zexing; Wang, Deli] Huazhong Univ Sci & Technol, Key Lab Large Format Battery Mat & Syst, Minist Educ, Sch Chem & Chem Engn, Wuhan 430074, Peoples R China.
   [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, Key Lab Large Format Battery Mat & Syst, Minist Educ, Sch Chem & Chem Engn, 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 Science Foundation of China [21306060]; Program for New Century
   Excellent Talents in Universities 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 Science Foundation of China
   (21306060), the Program for New Century Excellent Talents in
   Universities of China (NCET-13-0237), the Doctoral Fund of Ministry of
   Education of China (20130142120039), the Fundamental Research Funds for
   the Central University (2013TS136, 2014YQ009). This research carried out
   in part at the Center for Functional Nanomaterials, Brookhaven National
   Laboratory, which is supported by the U.S. Department of Energy, Office
   of Basic Energy Sciences, under Contract no. DE-SC0012704. We thank
   Analytical and Testing Center of Huazhong University of Science&
   Technology for allowing us to use its facilities.
NR 33
TC 9
Z9 10
U1 13
U2 77
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 15
BP 7727
EP 7731
DI 10.1039/c4ta06323f
PG 5
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CF3IF
UT WOS:000352441100008
ER

PT J
AU Lee, K
   Ruddy, DA
   Dukovic, G
   Neale, NR
AF Lee, Kyureon
   Ruddy, Daniel A.
   Dukovic, Gordana
   Neale, Nathan R.
TI Synthesis, optical, and photocatalytic properties of cobalt mixed-metal
   spinel oxides Co(Al1-xGax)(2)O-4
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID SOL-GEL SYNTHESIS; ZERO CHARGE; HYDROGEN-PRODUCTION; QUANTUM DOTS;
   WATER; PHOTOELECTROLYSIS; NANOCRYSTALS; PHOTOANODES; PRECURSORS; POINTS
AB Cobalt mixed-metal spinel oxides, Co(Al1-xGax)(2)O-4, have been predicted to exhibit promising properties as photocatalysts for solar energy conversion. In this work, Co(Al1-xGax)(2)O-4 were synthesized with a range of 0 <= x <= 1 via both single-source and multi-source routes. Single-source molecular precursors, [Co{M((OBu)-Bu-t)(4)}(2)] (M = Al or Ga), were decomposed at 300 degrees C to form amorphous oxides. Multi-source precursors, stoichiometric mixtures of metal acetylacetonate (acac) complexes, were used to form nanocrystalline spinel materials. Both were subsequently converted to bulk spinel products by annealing at 1000 degrees C. The properties of materials fabricated from the single-source and multi-source synthetic routes were compared by analysing data from X-ray diffraction, scanning electron microscopy, transmission electron microscopy, UV-vis spectrophotometry, inductively coupled plasma-optical emission spectroscopy, and gas sorption measurements. The X-ray diffraction data of the materials showed ideal solid solution behavior that followed Vegard's law for both routes, with the multi-source route giving more crystalline bulk material than the single-source route. UV-vis absorbance data revealed that the absorption onset energies of Co(Al1-xGax)(2)O-4 decreased monotonically with increasing x (from 1.84 eV for x = 0 to 1.76 eV for x = 1 from the single-source method; 1.75 eV for x = 0 to 1.70 eV for x = 1 from the multi-source method). The photocatalytic activities of the spinel oxides were evaluated via the photodegradation of methyl orange and phenol, which showed that the photoactivity of Co(Al0.5Ga0.5)(2)O-4 was dependent on both pH and substrate. Remarkably, under appropriate substrate binding conditions (pH 3 with methyl orange), low energy (<2.5 eV) ligand-field transitions contributed between 46 and 72% of the photoactivity of Co(Al0.5Ga0.5)(2)O-4 prepared from the multi-source route.
C1 [Lee, Kyureon; Dukovic, Gordana] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA.
   [Ruddy, Daniel A.; Neale, Nathan R.] Natl Renewable Energy Lab, Chem & Nanosci Ctr, Golden, CO 80401 USA.
RP Dukovic, G (reprint author), Univ Colorado, Dept Chem & Biochem, Campus Box 215, Boulder, CO 80309 USA.
EM Dan.Ruddy@nrel.gov; Gordana.Dukovic@colorado.edu; Nathan.Neale@nrel.gov
FU NREL's Laboratory Directed Research and Development (LDRD) program; U.S.
   Department of Energy, Office of Science, Office of Basic Energy
   Sciences, Division of Chemical Sciences, Geosciences, and Biosciences
   [DE-AC36-08GO28308]
FX Molecular and material synthesis and characterization was funded by
   NREL's Laboratory Directed Research and Development (LDRD) program.
   Photocatalytic experimental design and data interpretation was supported
   by the U.S. Department of Energy, Office of Science, Office of Basic
   Energy Sciences, Division of Chemical Sciences, Geosciences, and
   Biosciences through Contract no. DE-AC36-08GO28308 to NREL.
NR 38
TC 7
Z9 7
U1 2
U2 14
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 15
BP 8115
EP 8122
DI 10.1039/c4ta06690a
PG 8
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CF3IF
UT WOS:000352441100055
ER

PT J
AU Zhou, YY
   Yang, MJ
   Wu, WW
   Vasiliev, AL
   Zhu, K
   Padture, NP
AF Zhou, Yuanyuan
   Yang, Mengjin
   Wu, Wenwen
   Vasiliev, Alexander L.
   Zhu, Kai
   Padture, Nitin P.
TI Room-temperature crystallization of hybrid-perovskite thin films via
   solvent-solvent extraction for high-performance solar cells
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID ORGANOMETAL HALIDE PEROVSKITES; PLANAR HETEROJUNCTION; HOLE-CONDUCTOR;
   EFFICIENCY; IODIDE; DEPOSITION; EMERGENCE; LIGHT
AB The room-temperature solvent-solvent extraction (SSE) concept is used for the deposition of hybrid-perovskite thin films over large areas. In this simple process, perovskite precursor solution is spin-coated onto a substrate, and instead of the conventional thermal annealing treatment, the coated substrate is immediately immersed in a bath of another solvent at room temperature. This results in efficient extraction of the precursor-solvent and induces rapid crystallization of uniform, ultra-smooth perovskite thin films. The mechanisms involved in the SSE process are studied further, and its versatility in depositing high quality thin films of controlled thicknesses (20 to 700 nm) and various compositions (CH3NH3PbI(3-x)Brx; x = 0, 1, 2, or 3) is demonstrated. Planar perovskite solar cells (PSCs) based on SSE-deposited CH3NH3PbI3 perovskite thin films deliver power conversion efficiency (PCE) up to 15.2%, and most notably an average PCE of 10.1% for PSCs with sub-100 nm semi-transparent perovskite thin films. The SSE method has generic appeal, and its key attributes-room-temperature process, rapid crystallization, large-area uniform deposition, film-thickness control, ultra-smoothness, and compositional versatility-make the SSE method potentially suitable for roll-to-roll scalable processing of hybrid-perovskite thin films for future multifunctional PSCs.
C1 [Zhou, Yuanyuan; Wu, Wenwen; Vasiliev, Alexander L.; Padture, Nitin P.] Brown Univ, Sch Engn, Providence, RI 02912 USA.
   [Yang, Mengjin; Zhu, Kai] Natl Renewable Energy Lab, Chem & Mat Sci Ctr, Golden, CO 80401 USA.
RP Padture, NP (reprint author), Brown Univ, Sch Engn, Providence, RI 02912 USA.
EM kai.zhu@nrel.gov; nitin_padture@brown.edu
RI Zhou, Yuanyuan/G-2173-2011; Vasiliev, Alexander/E-9855-2014; Padture,
   Nitin/A-9746-2009; 
OI Zhou, Yuanyuan/0000-0002-8364-4295; Vasiliev,
   Alexander/0000-0001-7884-4180; Padture, Nitin/0000-0001-6622-8559; Yang,
   Mengjin/0000-0003-2019-4298
FU National Science Foundation [DMR-1305913]; Brown University Graduate
   School; U.S. Department of Energy [DE-AC36-08-GO28308]; U.S. Department
   of Energy (DOE) SunShot Initiative under the Next Generation
   Photovoltaics 3 program [DE-FOA-0000990]
FX This work was supported by a grant from the National Science Foundation
   (Grant no. DMR-1305913) and the Brown University Graduate School, and
   the work at the National Renewable Energy Laboratory was supported by
   the U.S. Department of Energy under Contract no. DE-AC36-08-GO28308.
   M.Y. and K.Z. acknowledge the support by the U.S. Department of Energy
   (DOE) SunShot Initiative under the Next Generation Photovoltaics 3
   program (DE-FOA-0000990). We thank Dr H.F. Garces and Mr M. Strauss of
   Brown University, and Dr C.-S. Jiang of NREL, for experimental
   assistance. Disclosure: Y.Z. and N.P.P. have. led a provisional patent
   based on this work with the US Patent and Trademark Office.
NR 31
TC 96
Z9 97
U1 37
U2 175
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 15
BP 8178
EP 8184
DI 10.1039/c5ta00477b
PG 7
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CF3IF
UT WOS:000352441100063
ER

PT J
AU Jia, Y
   Sun, CH
   Peng, Y
   Fang, WQ
   Yan, XC
   Yang, DJ
   Zou, J
   Mao, SS
   Yao, XD
AF Jia, Yi
   Sun, Chenghua
   Peng, Ye
   Fang, Wenqi
   Yan, Xuecheng
   Yang, Dongjiang
   Zou, Jin
   Mao, Samuel S.
   Yao, Xiangdong
TI Metallic Ni nanocatalyst in situ formed from a metal-organic-framework
   by mechanochemical reaction for hydrogen storage in magnesium
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID PALLADIUM MEMBRANE; HYDRIDE; MGH2; DESTABILIZATION; SORPTION;
   DECOMPOSITION; NANOPARTICLES; DESORPTION; MECHANISM; SYSTEMS
AB The facile and scalable fabrication of ultrafine (<5 nm) nanoparticles (NPs) as effective catalysts is the key for enhancing the kinetics of most hydrogen storage materials (HSMs). The direct fabrication of ultrafine NPs in HSMs is obviously a challenge because of the inevitable NPs agglomeration during the thermo-reduction. Herein, we report a mechanochemical-force-driven procedure for the one-step preparation of Ni NPs (2-3 nm) in a MgH2 matrix, which capitalizes on the in situ bottom-up reduction of Ni-MOF-74 in the presence of MgH2 as a reducing and sacrificing agent at room temperature. Both theoretical calculations and experimental investigations show that ultrafine Ni NPs are much more effective on catalytic hydrogenation/dehydrogenation in Mg due to the size effect. These findings may facilitate the fabrication of other catalyzed HSMs using different MOFs as catalyst precursors.
C1 [Jia, Yi; Yao, Xiangdong] Univ Queensland, Sch Engn, ARC Ctr Excellence Funct Nanomat, St Lucia, Qld 4072, Australia.
   [Jia, Yi; Yao, Xiangdong] Univ Queensland, Australian Inst Bioengn & Nanotechnol, St Lucia, Qld 4072, Australia.
   [Jia, Yi; Zou, Jin] Univ Queensland, Sch Mech & Min Engn, St Lucia, Qld 4072, Australia.
   [Jia, Yi; Peng, Ye; Fang, Wenqi; Yan, Xuecheng; Yang, Dongjiang; Yao, Xiangdong] Griffith Univ, Queensland Micro & Nanotechnol Ctr QMNC, Nathan, Qld 4111, Australia.
   [Sun, Chenghua] Monash Univ, Fac Sci, Sch Chem, Clayton, Vic 3800, Australia.
   [Peng, Ye] Jilin Univ, State Key Lab Inorgan Synth & Preparat Chem, Changchun 130012, Peoples R China.
   [Mao, Samuel S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Dept Mech Engn, Environm Energy Technol Div, Berkeley, CA 94720 USA.
RP Yao, XD (reprint author), Univ Queensland, Sch Engn, ARC Ctr Excellence Funct Nanomat, St Lucia, Qld 4072, Australia.
EM x.yao@griffith.edu.au
RI Zou, Jin/B-3183-2009; Yao, Xiangdong/E-1259-2013; Griffith University,
   QMNC/I-5498-2013
OI Zou, Jin/0000-0001-9435-8043; 
FU Australia Research Council (ARC); Griffith University
FX The financial support from Australia Research Council (ARC) is
   appreciated. Dr Yi Jia also thanks the Griffith University Post-doctoral
   and Research Fellowship and Griffith University New Research Grant.
NR 37
TC 9
Z9 9
U1 11
U2 88
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 16
BP 8294
EP 8299
DI 10.1039/c5ta00278h
PG 6
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CF3ZZ
UT WOS:000352489200011
ER

PT J
AU Soykal, II
   Wang, H
   Park, J
   Li, AP
   Liang, CD
   Schwartz, V
AF Soykal, I. Ilgaz
   Wang, Hui
   Park, Jewook
   Li, An-Ping
   Liang, Chengdu
   Schwartz, Viviane
TI Highly dispersed buckybowls as model carbocatalysts for C-H bond
   activation
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID OXIDATIVE DEHYDROGENATION REACTIONS; CARBON CATALYSTS; HETEROGENEOUS
   CATALYSIS; THERMAL-STABILITY; N-BUTANE; FULLERENE; ETHYLBENZENE; C-60;
   ISOBUTANE; RAMAN
AB Fullerene-derived buckybowl fractions dispersed on mesoporous silica constitute an ideal model for studying the catalysis of graphitic forms of carbon since the dispersed carbon nanostructures contain a high ratio of edge defects and curvature induced by non-six-membered rings. Dispersion of the active centers on an easily accessible high surface area material allowed for high density of surface active sites associated with oxygenated structures. This report illustrates a facile method of creating model polycyclic aromatic nano-structures that are not only active for alkane C-H bond activation and oxidative dehydrogenation but also can be practical catalysts to be eventually used in industry.
C1 [Soykal, I. Ilgaz; Wang, Hui; Park, Jewook; Li, An-Ping; Liang, Chengdu; Schwartz, Viviane] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
RP Schwartz, V (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
EM liangcn@ornl.gov; schwartzv@ornl.gov
RI Park, Jewook/N-2856-2015; Li, An-Ping/B-3191-2012
OI Li, An-Ping/0000-0003-4400-7493
FU Center for Nanophase Materials Sciences, at Oak Ridge National
   Laboratory by the Scientific User Facilities Division, Office of Basic
   Energy Sciences, U.S. Department of Energy
FX This research was supported by 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 39
TC 0
Z9 0
U1 4
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 16
BP 8667
EP 8675
DI 10.1039/c5ta00898k
PG 9
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CF3ZZ
UT WOS:000352489200032
ER

PT J
AU Engmann, S
   Bokel, FA
   Herzing, AA
   Ro, HW
   Girotto, C
   Caputo, B
   Hoven, CV
   Schaible, E
   Hexemer, A
   DeLongchamp, DM
   Richter, LJ
AF Engmann, Sebastian
   Bokel, Felicia A.
   Herzing, Andrew A.
   Ro, Hyun Wook
   Girotto, Claudio
   Caputo, Bruno
   Hoven, Corey V.
   Schaible, Eric
   Hexemer, Alexander
   DeLongchamp, Dean M.
   Richter, Lee J.
TI Real-time X-ray scattering studies of film evolution in high performing
   small-molecule-fullerene organic solar cells
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID MORPHOLOGY CONTROL; BLEND FILMS; EFFICIENCY; ADDITIVES; DESIGN
AB We have studied the influence of the formulation additive 1,8-diiodooctane (DIO) on the structural evolution of bulk heterojunction (BHJ) films based the small molecule donor 7,7'-(4,4-bis(2-ethylhexyl)-4H-silolo[3,2-b:4,5-b']dithiophene-2,6-diyl)bis(6-fluoro-5-(5'-hexyl-[2,2'-bithiophen]-5-yl)benzo[c][1,2,5]thiadiazole) (p-DTS(FBTTh2)(2)) and phenyl-C-71-butyric-acid-methyl ester ([70]PCBM). Real-time, in situ, grazing-incidence X-ray scattering experiments allow us to characterize the development of crystalline order via diffraction and phase separation via small angle scattering. The performance of p-DTS(FBTTh2)(2) based solar cells exhibits a distinct optimum with respect to volume fraction of DIO in the coating solution, unlike many polymer-fullerene systems that exhibit plateaus in performance above a certain additive volume fraction. Increasing the DIO volume fraction increases the crystallinity of p-DTS(FBTTh2)(2) and dramatically increases the phase separation length scale even at small DIO amounts. These results suggest that the existence of an optimal DIO amount is a consequence of the phase separation length scale and its relationship to the optimal length for exciton dissociation. The effects of DIO on the time evolution of the drying films indicates that it acts as both a solvent and a plasticizer for p-DTS(FBTTh2)(2), controlling its nucleation density and promoting its crystal growth.
C1 [Engmann, Sebastian; Bokel, Felicia A.; Herzing, Andrew A.; Ro, Hyun Wook; DeLongchamp, Dean M.; Richter, Lee J.] NIST, Mat Sci Engn Div, Gaithersburg, MD 20899 USA.
   [Girotto, Claudio; Caputo, Bruno; Hoven, Corey V.] NEXT Energy Technol Inc, Santa Barbara, CA USA.
   [Schaible, Eric; Hexemer, Alexander] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
RP DeLongchamp, DM (reprint author), NIST, Mat Sci Engn Div, Gaithersburg, MD 20899 USA.
EM dean.delongchamp@nist.gov; lee.richter@nist.gov
RI Richter, Lee/N-7730-2016
OI Richter, Lee/0000-0002-9433-3724
FU ARRA; NIST/National Research Council (NRC); Office of Science, Office of
   Basic Energy Sciences, of the U.S. Department of Energy
   [DE-AC02-05CH11231]
FX Materials preparation and ellipsometric studies were performed in the
   NIST Organic Photovoltaic Integrated Measurement Facility funded through
   ARRA. FB acknowledges support of a NIST/National Research Council (NRC)
   postdoctoral fellowship. Beamline 7.3.3 of the Advanced Light Source is
   supported by the Director of the Office of Science, Office of Basic
   Energy Sciences, of the U.S. Department of Energy under contract no.
   DE-AC02-05CH11231.
NR 34
TC 16
Z9 16
U1 6
U2 30
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 16
BP 8764
EP 8771
DI 10.1039/c5ta00935a
PG 8
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CF3ZZ
UT WOS:000352489200044
ER

PT J
AU Dudson, BD
   Allen, A
   Breyiannis, G
   Brugger, E
   Buchanan, J
   Easy, L
   Farley, S
   Joseph, I
   Kim, M
   McGann, AD
   Omotani, JT
   Umansky, MV
   Walkden, NR
   Xia, T
   Xu, XQ
AF Dudson, B. D.
   Allen, A.
   Breyiannis, G.
   Brugger, E.
   Buchanan, J.
   Easy, L.
   Farley, S.
   Joseph, I.
   Kim, M.
   McGann, A. D.
   Omotani, J. T.
   Umansky, M. V.
   Walkden, N. R.
   Xia, T.
   Xu, X. Q.
TI BOUT plus plus : Recent and current developments
SO JOURNAL OF PLASMA PHYSICS
LA English
DT Article
ID BOUNDARY PLASMAS; SIMULATIONS; TURBULENCE; TOKAMAK; TRANSPORT; SOL;
   RECONSTRUCTION; PHYSICS
AB BOUT++ is a 3D nonlinear finite-difference plasma simulation code, capable of solving quite general systems of Partial Differential Equations (PDEs), but targeted particularly on studies of the edge region of tokamak plasmas. BOUT++ is publicly available, and has been adopted by a growing number of researchers worldwide. Here we present improvements which have been made to the code since its original release, both in terms of structure and its capabilities. Some recent applications of these methods are reviewed, and areas of active development are discussed. We also present algorithms and tools which have been developed to enable creation of inputs from analytic expressions and experimental data, and for processing and visualisation of output results. This includes a new tool HYPNOTOAD for the creation of meshes from experimental equilibria. Algorithms have been implemented in BOUT++ to solve a range of linear algebraic problems encountered in the simulation of reduced Magnetohydrodynamics (MHD) and gyro-fluid models: A preconditioning scheme is presented which enables the plasma potential to be calculated efficiently using iterative methods supplied by the PETSc library (the Portable, Extensible Toolkit for Scientific Computation) (Balay et al. 2014), without invoking the Boussinesq approximation. Scaling studies are also performed of a linear solver used as part of physics-based preconditioning to accelerate the convergence of implicit time-integration schemes.
C1 [Dudson, B. D.; Allen, A.; Easy, L.; McGann, A. D.; Walkden, N. R.] Univ York, York Plasma Inst, Dept Phys, York YO10 5DD, N Yorkshire, England.
   [Breyiannis, G.] Japan Atom Energy Agcy, Rokkasho Fus Inst, Rokkasho 0393212, Japan.
   [Brugger, E.; Joseph, I.; Umansky, M. V.; Xia, T.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
   [Buchanan, J.; Easy, L.; Omotani, J. T.; Walkden, N. R.] Culham Sci Ctr, CCFE, Abingdon OX14 3DB, Oxon, England.
   [Farley, S.] IIT, Dept Math, Chicago, IL 60616 USA.
   [Kim, M.] POSTECH, Dept Phys, Pohang 790784, Gyeongbuk, South Korea.
   [Xia, T.] Chinese Acad Sci, Inst Plasma Phys, Hefei, Peoples R China.
RP Dudson, BD (reprint author), Univ York, York Plasma Inst, Dept Phys, York YO10 5DD, N Yorkshire, England.
EM benjamin.dudson@york.ac.uk
OI Dudson, Benjamin/0000-0002-0094-4867
FU EPSRC [EP/K006940/1, EP/L000237/1]; EURATOM Mobility
FX This work was funded by EPSRC grant EP/K006940/1 using HECToR computing
   resources through the Plasma HEC consortium grant EP/L000237/1. EURATOM
   Mobility support is gratefully acknowledged. The views and opinions
   expressed herein do not necessarily reflect those of the European
   Commission.
NR 66
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PU CAMBRIDGE UNIV PRESS
PI NEW YORK
PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA
SN 0022-3778
EI 1469-7807
J9 J PLASMA PHYS
JI J. Plasma Phys.
PD JAN
PY 2015
VL 81
AR 365810104
DI 10.1017/S0022377814000816
PN 1
PG 24
WC Physics, Fluids & Plasmas
SC Physics
GA CE9WF
UT WOS:000352193400025
ER

PT J
AU Gilmore, M
   Lynn, AG
   Desjardins, TR
   Zhang, Y
   Watts, C
   Hsu, SC
   Betts, S
   Kelly, R
   Schamiloglu, E
AF Gilmore, M.
   Lynn, A. G.
   Desjardins, T. R.
   Zhang, Y.
   Watts, C.
   Hsu, S. C.
   Betts, S.
   Kelly, R.
   Schamiloglu, E.
TI The HelCat basic plasma science device
SO JOURNAL OF PLASMA PHYSICS
LA English
DT Article
ID POTENTIAL RELAXATION INSTABILITY; SPHEROMAK INJECTION; DISCHARGE PLASMA;
   EXCITATION; TRANSPORT; TOKAMAK; LAYER; SHEAR; UCLA
AB The Helicon-Cathode(HelCat) device is a medium-size linear experiment suitable for a wide range of basic plasma science experiments in areas such as electrostatic turbulence and transport, magnetic relaxation, and high power microwave (HPM)plasma interactions. The HelCat device is based on dual plasma sources located at opposite ends of the 4 m long vacuum chamber - an RF helicon source at one end and a thermionic cathode at the other. Thirteen coils provide an axial magnetic field B <= 0.220 T that can be configured individually to give various magnetic configurations (e.g. solenoid, mirror, cusp). Additional plasma sources, such as a compact coaxial plasma gun, are also utilized in some experiments, and can be located either along the chamber for perpendicular (to the background magnetic field) plasma injection, or at one of the ends for parallel injection. Using the multiple plasma sources, a wide range of plasma parameters can be obtained. Here, the HelCat device is described in detail and some examples of results from previous and ongoing experiments are given. Additionally, examples of planned experiments and device modifications are also discussed.
C1 [Gilmore, M.; Lynn, A. G.; Desjardins, T. R.; Zhang, Y.; Watts, C.; Betts, S.; Kelly, R.; Schamiloglu, E.] Univ New Mexico, Dept Elect & Comp Engn, Albuquerque, NM 87131 USA.
   [Watts, C.] ITER Org, St Paul Les Durance, France.
   [Hsu, S. C.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Gilmore, M (reprint author), Univ New Mexico, Dept Elect & Comp Engn, Albuquerque, NM 87131 USA.
EM mgilmore@unm.edu
OI Hsu, Scott/0000-0002-6737-4934
FU US National Science Foundation; US Department of Energy Office of
   Science; University of New Mexico
FX The authors would like to acknowledge Paolo Ricci for supplying the LSS
   code and for many useful discussions and Tyler Wynkoop for assistance
   with figures. We also thank Glen Wurden of Los Alamos National
   Laboratory for the loan of the Hadland camera used for Figs 16 and 17.
   The RF-Langmuir turbulence experiment was suggested by Evgeny Mishen.
   This work was supported by the US National Science Foundation, the US
   Department of Energy Office of Science, and the University of New
   Mexico.
NR 48
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U2 9
PU CAMBRIDGE UNIV PRESS
PI NEW YORK
PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA
SN 0022-3778
EI 1469-7807
J9 J PLASMA PHYS
JI J. Plasma Phys.
PD JAN
PY 2015
VL 81
AR 345810104
DI 10.1017/S0022377814000919
PN 1
PG 23
WC Physics, Fluids & Plasmas
SC Physics
GA CE9WF
UT WOS:000352193400021
ER

PT J
AU Le, A
   Egedal, J
   Daughton, W
   Roytershteyn, V
   Karimabadi, H
   Forest, C
AF Le, A.
   Egedal, J.
   Daughton, W.
   Roytershteyn, V.
   Karimabadi, H.
   Forest, C.
TI Transition in electron physics of magnetic reconnection in weakly
   collisional plasma
SO JOURNAL OF PLASMA PHYSICS
LA English
DT Article
ID ACCELERATION; TRANSPORT; FIELDS
AB Using particle-in-cell (PIC) simulations with a Monte Carlo treatment of the Coulomb collision operator, we study the transition in electron dynamics of magnetic reconnection for various levels of collisionality. The weakly collisional cases considered all fall into the so-called Hall or kinetic regime. Nevertheless, collisions may still alter the electron kinetic physics characteristic of collisionless reconnection, where adiabatic trapping energizes the electrons and leads to strong anisotropy of the electron velocity distribution and pressure. This anisotropy can support extended current sheets, associated with secondary island formation and turbulent flux rope interactions in three dimensional systems. The collisional simulations demonstrate how weak collisions may modify or eliminate these electron structures in the kinetic regimes. While the reconnection rate is not sensitive to the collisionality in the range studied, we find that increasing collisionality reduces the level of electron energization near the reconnection site. Finally, the results provide guidance for new laboratory reconnection experiments that will access the weakly collisional regimes.
C1 [Le, A.; Roytershteyn, V.; Karimabadi, H.] SciberQuest Inc, Del Mar, CA 92014 USA.
   [Le, A.] Space Sci Inst, Ctr Space Plasma Phys, Boulder, CO 80301 USA.
   [Egedal, J.; Forest, C.] Univ Wisconsin, Dept Phys, Madison, WI 53706 USA.
   [Daughton, W.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Le, A (reprint author), SciberQuest Inc, Del Mar, CA 92014 USA.
EM ale@spacescience.org
RI Daughton, William/L-9661-2013; 
OI Roytershteyn, Vadim/0000-0003-1745-7587
FU NASA [NNH11CC65C, NNX14AL38G, NNX10AL11G]; NSF [1202152, ATM0802380,
   OCI0904734]
FX A.L., H.K., and V.R.'s work was supported by NASA grants NNH11CC65C and
   NNX14AL38G and NSF award 1202152. J.E. acknowledges support through NASA
   grant NNX10AL11G and NSF Grants ATM0802380 and OCI0904734. W.D.'s work
   was supported by the NASA Heliophysics Theory Program. Simulations were
   performed on Kraken provided by NSF at NICS and on Pleiades provided by
   NASA's HEC program, and using resources from the Los Alamos
   Institutional Computing program.
NR 33
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PU CAMBRIDGE UNIV PRESS
PI NEW YORK
PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA
SN 0022-3778
EI 1469-7807
J9 J PLASMA PHYS
JI J. Plasma Phys.
PD JAN
PY 2015
VL 81
AR 305810108
DI 10.1017/S0022377814000907
PN 1
PG 16
WC Physics, Fluids & Plasmas
SC Physics
GA CE9WF
UT WOS:000352193400008
ER

PT J
AU Palmer, CAJ
   Dover, NP
   Pogorelsky, I
   Streeter, MJV
   Najmudin, Z
AF Palmer, Charlotte A. J.
   Dover, Nicholas P.
   Pogorelsky, Igor
   Streeter, Matthew J. V.
   Najmudin, Zulfikar
TI Manipulation of laser-generated energetic proton spectra in near
   critical density plasma
SO JOURNAL OF PLASMA PHYSICS
LA English
DT Article
ID ION-ACCELERATION; BEAMS; TARGETS; ABSORPTION; ELECTRON; PULSES
AB We present simulations that demonstrate the production of quasi-monoenergetic proton bunches from the interaction of a CO2 laser pulse train with a near-critical density hydrogen plasma. The multi-pulse structure of the laser leads to a steepening of the plasma density gradient, which the simulations show is necessary for the formation of narrow-energy spread proton bunches. Laser interactions with a long, front surface, scale-length (>> c/omega(p)) plasma, with linear density gradient, were observed to generate proton beams with a higher maximum energy, but a much broader spectrum compared to step-like density profiles. In the step-like cases, a peak in the proton energy spectra was formed and seen to scale linearly with the ratio of laser intensity to plasma density.
C1 [Palmer, Charlotte A. J.; Streeter, Matthew J. V.] Deutsch Elektronen Synchrotron DESY, D-22607 Hamburg, Germany.
   [Palmer, Charlotte A. J.; Dover, Nicholas P.; Najmudin, Zulfikar] Univ London Imperial Coll Sci Technol & Med, Blackett Lab, John Adams Inst Accelerator Sci, London SW7 2AZ, England.
   [Pogorelsky, Igor] Brookhaven Natl Lab, Accelerator Test Facil, Upton, NY 11973 USA.
RP Palmer, CAJ (reprint author), Deutsch Elektronen Synchrotron DESY, D-22607 Hamburg, Germany.
EM charlotte.palmer@desy.de
OI Dover, Nicholas/0000-0003-0420-3940
FU EPSRC [EP/E035728/1, EP/K022415/1]; STFC [ST/J002062/1]; DOE
   [DE-FG0207ER41488]
FX The authors would like to acknowledge the assistance of the ATF staff
   and experimental collaborators in the performance of the experiment and
   the OSIRIS collaboration for access to the simulation code. Computing
   services were provided by Imperial College HPC. The work was funded by
   EPSRC grants EP/E035728/1, EP/K022415/1, STFC grant ST/J002062/1 and DOE
   grant DE-FG0207ER41488.
NR 29
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PU CAMBRIDGE UNIV PRESS
PI NEW YORK
PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA
SN 0022-3778
EI 1469-7807
J9 J PLASMA PHYS
JI J. Plasma Phys.
PD JAN
PY 2015
VL 81
AR 365810103
DI 10.1017/S0022377814000798
PN 1
PG 9
WC Physics, Fluids & Plasmas
SC Physics
GA CE9WF
UT WOS:000352193400024
ER

PT J
AU Scime, EE
   Keiter, PA
   Balkey, MM
   Kline, JL
   Sun, X
   Keesee, AM
   Hardin, RA
   Biloiu, IA
   Houshmandyar, S
   Thakur, SC
   Carr, J
   Galante, M
   McCarren, D
   Sears, S
AF Scime, E. E.
   Keiter, P. A.
   Balkey, M. M.
   Kline, J. L.
   Sun, X.
   Keesee, A. M.
   Hardin, R. A.
   Biloiu, I. A.
   Houshmandyar, S.
   Thakur, S. Chakraborty
   Carr, J., Jr.
   Galante, M.
   McCarren, D.
   Sears, S.
TI The hot hELicon eXperiment (HELIX) and the large experiment on
   instabilities and anisotropy (LEIA)
SO JOURNAL OF PLASMA PHYSICS
LA English
DT Article
ID ION TEMPERATURE ANISOTROPY; PLASMA; MAGNETOSHEATH; FREQUENCY; ELECTRON;
   DEVICE
AB The West Virginia University Hot hELIcon eXperiment (HELIX) provides variable density and ion temperature plasmas, with controllable levels of thermal anisotropy, for space relevant laboratory experiments in the Large Experiment on Instabilities and Anisotropy (LEIA) as well as fundamental studies of helicon source physics in HELIX. Through auxiliary ion heating, the ion temperature anisotropy (T-perpendicular to/T-parallel to) is variable from 1 to 20 for parallel plasma beta (beta = 8 pi nkT(i parallel to)/B-2) values that span the range of 0.0001 to 0.01 in LEIA. The ion velocity distribution function is measured throughout the discharge volume in steady-state and pulsed plasmas with laser induced fluorescence (LIF). The wavelengths of very short wavelength electrostatic fluctuations are measured with a coherent microwave scattering system. Operating at low neutral pressures triggers spontaneous formation of a current-free electric double layer. Ion acceleration through the double layer is detected through LIF. LIF-based velocity space tomography of the accelerated beam provides a two-dimensional mapping of the bulk and beam ion distribution functions. The driving frequency for the m = 1 helical antenna is continuously variable from 8.5 to 16 MHz and frequency dependent variations of the RF coupling to the plasma allow the spontaneously appearing double layers to be turned on and off without modifying the plasma collisionality or magnetic field geometry. Single and multi-species plasmas are created with argon, helium, nitrogen, krypton, and xenon. The noble gas plasmas have steep neutral density gradients, with ionization levels reaching 100% in the core of the plasma source. The large plasma density in the source enables the study of Aflven waves in the HELIX device.
C1 [Scime, E. E.; Balkey, M. M.; Keesee, A. M.; McCarren, D.; Sears, S.] Univ Virginia, Dept Phys & Astron, Morgantown, WV 26506 USA.
   [Keiter, P. A.] Univ Michigan, Dept Atmospher & Space Sci, Ann Arbor, MI 48109 USA.
   [Kline, J. L.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
   [Sun, X.] Univ Sci & Technol China, Dept Modern Phys, Hefei 230026, Anhui, Peoples R China.
   [Hardin, R. A.] Wacker Polysilicon North Amer LLC, Charleston, TN 37310 USA.
   [Biloiu, I. A.] US Army Res Lab, Adelphi, MD 20783 USA.
   [Houshmandyar, S.] Gonzaga Univ, Dept Phys, Spokane, WA 99258 USA.
   [Thakur, S. Chakraborty] Univ Calif San Diego, Energy Res Ctr, San Diego, CA 92093 USA.
   [Carr, J., Jr.] Texas Lutheran Univ, Dept Phys, Seguin, TX 78155 USA.
   [Galante, M.] Univ Wisconsin, Dept Phys, Madison, WI 53706 USA.
RP Scime, EE (reprint author), Univ Virginia, Dept Phys & Astron, Morgantown, WV 26506 USA.
EM escime@wvu.edu
OI Keesee, Amy/0000-0002-9719-3229; Kline, John/0000-0002-2271-9919
FU NSF [PHY-0611571]
FX This work was supported by NSF award PHY-0611571. The authors thank one
   referee for suggesting the additional comparison with the theory of
   Reference 51 that is now shown in Fig. 15.
NR 45
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PU CAMBRIDGE UNIV PRESS
PI NEW YORK
PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA
SN 0022-3778
EI 1469-7807
J9 J PLASMA PHYS
JI J. Plasma Phys.
PD JAN
PY 2015
VL 81
AR 345810103
DI 10.1017/S0022377814000890
PN 1
PG 22
WC Physics, Fluids & Plasmas
SC Physics
GA CE9WF
UT WOS:000352193400020
ER

PT J
AU Willingale, L
   Nagel, SR
   Thomas, AGR
   Bellei, C
   Clarke, RJ
   Dangor, AE
   Heathcote, R
   Kaluza, MC
   Kamperidis, C
   Kneip, S
   Krushelnick, K
   Lopes, N
   Mangles, SPD
   Nazarov, W
   Nilson, PM
   Najmudin, Z
AF Willingale, L.
   Nagel, S. R.
   Thomas, A. G. R.
   Bellei, C.
   Clarke, R. J.
   Dangor, A. E.
   Heathcote, R.
   Kaluza, M. C.
   Kamperidis, C.
   Kneip, S.
   Krushelnick, K.
   Lopes, N.
   Mangles, S. P. D.
   Nazarov, W.
   Nilson, P. M.
   Najmudin, Z.
TI Characterization of laser-driven proton beams from near-critical density
   targets using copper activation
SO JOURNAL OF PLASMA PHYSICS
LA English
DT Article
ID PLASMA INTERACTIONS; SOLID INTERACTIONS; GENERATION; PULSES; ION
AB Copper activation was used to characterize high-energy proton beam acceleration from near-critical density plasma targets. An enhancement was observed when decreasing the target density, which is indicative for an increased laser-accelerated hot electron density at the rear target-vacuum boundary. This is due to channel formation and collimation of the hot electrons inside the target. Particle-in-cell simulations support the experimental observations and show the correlation between channel depth and longitudinal electric field strength is directly correlated with the proton acceleration.
C1 [Willingale, L.; Thomas, A. G. R.; Krushelnick, K.] Univ Michigan, Ctr Ultrafast Opt Sci, Ann Arbor, MI 48109 USA.
   [Nagel, S. R.; Bellei, C.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
   [Clarke, R. J.; Heathcote, R.] Rutherford Appleton Lab, Cent Laser Facil, Chilton OX11 0QX, Oxon, England.
   [Dangor, A. E.; Kamperidis, C.; Kneip, S.; Lopes, N.; Mangles, S. P. D.; Najmudin, Z.] Univ London Imperial Coll Sci Technol & Med, Blackett Lab, John Adams Inst Accelerator Sci, London SW7 2AZ, England.
   [Kaluza, M. C.] Inst Opt & Quantenelekt, D-07743 Jena, Germany.
   [Kaluza, M. C.] Helmholtz Inst Jena, D-07743 Jena, Germany.
   [Lopes, N.] Inst Super Tecn, GoLP, Lisbon, Portugal.
   [Nazarov, W.] Univ St Andrews, High Energy Laser Mat R&D Lab, St Andrews KY16 9ST, Fife, Scotland.
   [Nilson, P. M.] Univ Rochester, Laser Energet Lab, Rochester, NY 14623 USA.
RP Willingale, L (reprint author), Univ Michigan, Ctr Ultrafast Opt Sci, 2200 Bonisteel Blvd, Ann Arbor, MI 48109 USA.
EM wlouise@umich.edu
RI Mangles, Stuart/F-9070-2014; Lopes, Nelson/C-6540-2009; 
OI Mangles, Stuart/0000-0003-2443-4201; Lopes, Nelson/0000-0001-8355-4727;
   Thomas, Alexander/0000-0003-3206-8512
FU EPSRC [GR/T25934/01]
FX The authors gratefully acknowledge the staff of the Central Laser
   Facility (RAL) for technical assistance and the Osiris consortium (UCLA
   and IST) for the use of the code. The work was funded by EPSRC grant
   GR/T25934/01.
NR 26
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U1 3
U2 18
PU CAMBRIDGE UNIV PRESS
PI NEW YORK
PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA
SN 0022-3778
EI 1469-7807
J9 J PLASMA PHYS
JI J. Plasma Phys.
PD JAN
PY 2015
VL 81
AR 365810102
DI 10.1017/S002237781400066X
PN 1
PG 12
WC Physics, Fluids & Plasmas
SC Physics
GA CE9WF
UT WOS:000352193400023
ER

PT J
AU Chamorro, LP
   Hong, J
   Gangodagamage, C
AF Chamorro, L. P.
   Hong, J.
   Gangodagamage, C.
TI On the scale-to-scale coupling between a full-scale wind turbine and
   turbulence
SO JOURNAL OF TURBULENCE
LA English
DT Article
DE field experiment; flow-structure interaction; turbine loading; wavelet
   analysis; wind turbine
ID MULTIFRACTAL FORMALISM; DEVELOPED TURBULENCE; SIGNALS; ORGANIZATION;
   WAVELETS; VELOCITY; LOADS; SHEAR; LAYER
AB The scale-dependent response of an instrumented full-scale wind turbine is studied under neutrally stratified conditions. The analysis is focused on the linkage between the incoming flow, turbine power output and foundation strain. Wind speed, measured from sonic anemometers installed on a meteorological tower, and foundation strain were sampled at 20 Hz, while the turbine power was sampled at 1 Hz. A wavelet framework and structure function are used to obtain cross correlations among flow turbulence, turbine power and strain across scales as well as to quantify intermittent signatures in both flow and turbine quantities. Results indicate that correlation between the streamwise velocity component of the wind flow and turbine power is maximised across all scales larger than the rotor radius for wind measured at the turbine hub height. The characteristic time lag associated with maximum correlation is shown to be consistent with the Taylor's hypothesis for turbulent scales smaller than the separation between the meteorological tower and the turbine. However, it decreases with increasing scale size and diminishes to zero at scales on the order of the boundary layer thickness. Turbine power and strain fluctuations exhibited practically the same behaviour at scales larger than two rotor diameters. At those scales, the cross correlation between these quantities resulted similar to 0.99 and remains still over 0.9 at the scale of rotor radius. Below this scale, the correlation decreases logarithmically with scale. The strong linkage between power and strain for all the relevant scales would eventually allow the analysis of dynamic forcing on the foundation based on the power output. Intermittency on the flow is shown to be transferred and amplified by the turbine, leading to highly intermittent power output.
C1 [Chamorro, L. P.] Univ Illinois, Dept Mech Sci & Engn, Urbana, IL 61801 USA.
   [Hong, J.] Univ Minnesota, Dept Mech Engn, St Anthony Falls Lab, Minneapolis, MN 55455 USA.
   [Gangodagamage, C.] Univ Calif Davis, Dept Land Air & Water Resources, Davis, CA 95616 USA.
   [Gangodagamage, C.] Los Alamos Natl Lab, Los Alamos, NM USA.
RP Chamorro, LP (reprint author), Univ Illinois, Dept Mech Sci & Engn, Urbana, IL 61801 USA.
EM lpchamo@illinois.edu
FU US Department of Energy DOE [DE-EE0002980]
FX This work was financially supported by the US Department of Energy DOE
   [DE-EE0002980].
NR 46
TC 1
Z9 1
U1 2
U2 8
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 7
BP 617
EP 632
DI 10.1080/14685248.2015.1021472
PG 16
WC Mechanics; Physics, Fluids & Plasmas
SC Mechanics; Physics
GA CF5PW
UT WOS:000352610300002
ER

PT J
AU Smith, BE
   Roder, PB
   Zhou, XZ
   Pauzauskie, PJ
AF Smith, Bennett E.
   Roder, Paden B.
   Zhou, Xuezhe
   Pauzauskie, Peter J.
TI Nanoscale materials for hyperthermal theranostics
SO NANOSCALE
LA English
DT Article
ID PHOTOTHERMAL CANCER-THERAPY; WALLED CARBON NANOTUBES; MAGNETIC FLUID
   HYPERTHERMIA; UP-CONVERSION NANOPARTICLES; SURFACE-PLASMON RESONANCE;
   CORE-SHELL NANOCOMPOSITES; IRON-OXIDE NANOPARTICLES; 980 NM-LASER;
   IN-VIVO; DRUG-DELIVERY
AB Recently, the use of nanoscale materials has attracted considerable attention with the aim of designing personalized therapeutic approaches that can enhance both spatial and temporal control over drug release, permeability, and uptake. Potential benefits to patients include the reduction of overall drug dosages, enabling the parallel delivery of different pharmaceuticals, and the possibility of enabling additional functionalities such as hyperthermia or deep-tissue imaging (LIF, PET, etc.) that complement and extend the efficacy of traditional chemotherapy and surgery. This mini-review is focused on an emerging class of nanometer-scale materials that can be used both to heat malignant tissue to reduce angiogenesis and DNA-repair while simultaneously offering complementary imaging capabilities based on radioemission, optical fluorescence, magnetic resonance, and photoacoustic methods.
C1 [Smith, Bennett E.] Univ Washington, Dept Chem, Seattle, WA 98195 USA.
   [Roder, Paden B.; Zhou, Xuezhe; Pauzauskie, Peter J.] Univ Washington, Dept Mat Sci & Engn, Seattle, WA 98195 USA.
   [Pauzauskie, Peter J.] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA.
RP Pauzauskie, PJ (reprint author), Univ Washington, Dept Mat Sci & Engn, Seattle, WA 98195 USA.
EM peterpz@u.washington.edu
FU Air Force Office of Scientific Research [FA95501210400]; University of
   Washington; NIH/NCI [T32CA138312]; NSF [DGE-1256082]; Pacific Northwest
   National Laboratory; US DOE [DE-AC 06-76RLO 1830]
FX This research was made possible by a grant from the Air Force Office of
   Scientific Research Young Investigator Program (contract #FA95501210400)
   and start-up funding from the University of Washington. B. E. S.
   acknowledges support from an NIH/NCI T32 training grant (T32CA138312).
   P. B. R. thanks the NSF for a Graduate Research Fellowship under grant
   number DGE-1256082. P. J. P. gratefully acknowledges support from the
   Pacific Northwest National Laboratory which is operated by the Battelle
   Memorial Institute for the US DOE under contract DE-AC 06-76RLO 1830.
NR 181
TC 11
Z9 11
U1 9
U2 62
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 16
BP 7115
EP 7126
DI 10.1039/c4nr06164k
PG 12
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA CF9SC
UT WOS:000352905700022
PM 25816102
ER

PT J
AU Li, RZ
   Hu, AM
   Bridges, D
   Zhang, T
   Oakes, KD
   Peng, R
   Tumuluri, U
   Wu, ZL
   Feng, ZL
AF Li, Ruo-Zhou
   Hu, Anming
   Bridges, Denzel
   Zhang, Tong
   Oakes, Ken D.
   Peng, Rui
   Tumuluri, Uma
   Wu, Zili
   Feng, Zhili
TI Robust Ag nanoplate ink for flexible electronics packaging
SO NANOSCALE
LA English
DT Article
ID CONDUCTIVE ADHESIVES; ROOM-TEMPERATURE; LARGE-SCALE; SILVER;
   NANOPARTICLES; NANOWIRES; COMPOSITES; NANOPRISMS; PAPER; PASTE
AB Nanoinks are currently a topic of heightened interest with respect to low temperature bonding processes and printable electronics. We have developed an innovative polyvinylpyrrolidone (PVP)-stabilized Ag nanoplate ink amenable to very strong low temperature packaging, and investigated the relationship between bonding strength and electrical conductivity post-bonding. PVP shell plastic deformations observed in failure microcracks with the formation of PVP nanofibers, revealed bonding strength at low temperatures (<250 degrees C) was primarily due to adhesive bonding. It is found that, utilizing photonic sintering, similar to 70 degrees C reduction of transformation temperature from adhesive to metallic bonding was achieved compared to that of thermal sintering. A numerical simulation was developed to better understand the influences of the light-induced heat generation, which demonstrated near-infrared light can facilitate sintering. Bonding strengths of 27 MPa were achieved at room temperatures, and 29.4 MPa at 210 degrees C with photonic sintering. Moreover, the anisotropic resistivity was observed with different thermal dependences. These results demonstrate Ag nanoplate inks have potential for low temperature 3D interconnections in lead-free microcircuits, flexible electronic packaging, and diverse sensing applications.
C1 [Li, Ruo-Zhou; Zhang, Tong] Southeast Univ, Sch Elect Sci & Engn, Key Lab Microinertial Instrument & Adv Nav Techno, Minist Educ, Nanjing 210096, Jiangsu, Peoples R China.
   [Li, Ruo-Zhou; Hu, Anming; Bridges, Denzel] Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Knoxville, TN 37996 USA.
   [Li, Ruo-Zhou; Zhang, Tong] Southeast Univ, Suzhou Res Inst, Suzhou Key Lab Met Nanooptoelect Technol, Suzhou 215123, Peoples R China.
   [Oakes, Ken D.] Cape Breton Univ, Dept Biol, Verschuren Ctr, Sydney, NSW B1P 6L2, Australia.
   [Peng, Rui; Tumuluri, Uma; Wu, Zili] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
   [Peng, Rui; Tumuluri, Uma; Wu, Zili] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
   [Feng, Zhili] Oak Ridge Natl Lab, Mat Sci & Technol Div, Mat Proc & Joining, Oak Ridge, TN 37831 USA.
RP Hu, AM (reprint author), Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Knoxville, TN 37996 USA.
EM ahu3@utk.edu; tzhang@seu.edu.cn
RI Hu, Anming/E-7370-2011; Wu, Zili/F-5905-2012; Feng, Zhili/H-9382-2012;
   Peng, Rui/J-3781-2016
OI Hu, Anming/0000-0001-9794-0549; Wu, Zili/0000-0002-4468-3240; Feng,
   Zhili/0000-0001-6573-7933; Peng, Rui/0000-0002-1686-9574
FU University of Tennessee; NSFC [61307066]; Doctoral Fund of Ministry of
   Education of China [20110092110016, 20130092120024]; Natural Science
   Foundation of Jiangsu Province [BK20130630]; National Basic Research
   Program of China (973 Program) [2011CB302004]; Foundation of Key
   Laboratory of Micro-Inertial Instrument and Advanced Navigation
   Technology, Ministry of Education, China [201204]; Education Commission
   [KZ40005001]
FX We appreciate the research initiative funding provided by the University
   of Tennessee as a new hire package to AH. Part of the work including the
   thermal analysis and FTIR was conducted at the Center for Nanophase
   Materials Sciences, which is a DOE Office of Science User Facility. This
   work is also in part supported by NSFC under grant number 61307066,
   Doctoral Fund of Ministry of Education of China under grant number
   20110092110016 and 20130092120024, Natural Science Foundation of Jiangsu
   Province under grant number BK20130630, the National Basic Research
   Program of China (973 Program) under grant number 2011CB302004 and the
   Foundation of Key Laboratory of Micro-Inertial Instrument and Advanced
   Navigation Technology, Ministry of Education, China under grant number
   201204, a strategic research project (KZ40005001) of the Education
   Commission. We also appreciate Dr John R Dunlap for the assistance in
   FIB sample preparation and TEM (JIAM Analytical Instrument Facilities,
   University of Tennessee at Knoxville).
NR 42
TC 18
Z9 18
U1 16
U2 98
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 16
BP 7368
EP 7377
DI 10.1039/c5nr00312a
PG 10
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA CF9SC
UT WOS:000352905700055
PM 25824693
ER

PT J
AU Ulvestad, A
   Clark, JN
   Singer, A
   Vine, D
   Cho, HM
   Harder, R
   Meng, YS
   Shpyrko, OG
AF Ulvestad, Andrew
   Clark, Jesse N.
   Singer, Andrej
   Vine, David
   Cho, H. M.
   Harder, Ross
   Meng, Ying Shirley
   Shpyrko, Oleg G.
TI In situ strain evolution during a disconnection event in a battery
   nanoparticle
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID LITHIUM-ION BATTERIES; LIFEPO4 NANOPARTICLES; CATHODE MATERIALS;
   COHERENCY STRAIN; PHASE-SEPARATION; ELECTROLYTE; DYNAMICS; ENERGY; TEM;
   VISUALIZATION
AB Lithium ion batteries are the dominant form of energy storage in mobile devices, increasingly employed in transportation, and likely candidates for renewable energy storage and integration into the electrical grid. To fulfil their powerful potential, electrodes with increased capacity, faster charge rates, and longer cycle life must be developed. Understanding the mechanics and chemistry of individual nanoparticles under in situ conditions is a crucial step to improving performance and mitigating damage. Here we reveal three-dimensional strain evolution within a single nanoparticle of a promising high voltage cathode material, LiNi0.5Mn1.5O4, under in situ conditions. The particle becomes disconnected during the second charging cycle. This is attributed to the formation of a cathode electrolyte interphase layer with slow ionic conduction. The three-dimensional strain pattern within the particle is independent of cell voltage after disconnection, indicating that the particle is unable to redistribute lithium within its volume or to its neighbours. Understanding the disconnection process at the single particle level and the equilibrium or non-equilibrium state of nanoparticles is essential to improving performance of current and future electrochemical energy storage systems.
C1 [Ulvestad, Andrew; Singer, Andrej; Shpyrko, Oleg G.] Univ Calif San Diego, Dept Phys, La Jolla, CA 92093 USA.
   [Clark, Jesse N.] SLAC Natl Accelerator Lab, Stanford PULSE Inst, Menlo Pk, CA 94025 USA.
   [Clark, Jesse N.] DESY, Ctr Free Electron Laser Sci CFEL, D-22607 Hamburg, Germany.
   [Vine, David; Harder, Ross] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
   [Cho, H. M.; Meng, Ying Shirley] Univ Calif San Diego, Dept NanoEngn, La Jolla, CA 92093 USA.
RP Ulvestad, A (reprint author), Univ Calif San Diego, Dept Phys, La Jolla, CA 92093 USA.
EM andrew.ulvestad@gmail.com
RI Ulvestad, Andrew/K-8888-2015; Singer, Andrej/M-3948-2015
OI Ulvestad, Andrew/0000-0003-4611-2561; 
FU U.S. Department of Energy, Office of Science, Office of Basic Energy
   Sciences [DE-SC0001805]; U.S. Department of Energy, Office of Basic
   Energy Sciences [DE-SC0002357]; U.S. D.O.E. [DE-AC02-06CH11357];
   Volkswagen Foundation
FX This work was supported by U.S. Department of Energy, Office of Science,
   Office of Basic Energy Sciences, under Contract DE-SC0001805. H.M.C. and
   Y.S.M. acknowledge the financial support by U.S. Department of Energy,
   Office of Basic Energy Sciences, under Award Number DE-SC0002357. O.G.S.
   and Y.S.M. are grateful to the UCSD Chancellor's Interdisciplinary
   Collaborators Award that made this collaboration possible. Use of the
   Advanced Photon Source, an Office of Science User Facility operated for
   the U.S. Department of Energy (DOE) Office of Science by Argonne
   National Laboratory, was supported by the U.S. D.O.E. under Contract No.
   DE-AC02-06CH11357. A.U. thanks the staff at Argonne National Laboratory
   and the Advanced Photon Source for their support. J.N.C gratefully
   acknowledges financial support from the Volkswagen Foundation.
NR 42
TC 5
Z9 5
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 16
BP 10551
EP 10555
DI 10.1039/c5cp00372e
PG 5
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CF7AB
UT WOS:000352707200027
PM 25804979
ER

PT J
AU Zhou, TY
   Qi, QY
   Zhao, QL
   Fu, J
   Liu, Y
   Ma, Z
   Zhao, X
AF Zhou, Tian-You
   Qi, Qiao-Yan
   Zhao, Qiao-Ling
   Fu, Jie
   Liu, Yi
   Ma, Zhi
   Zhao, Xin
TI Highly thermally stable hydrogels derived from monolayered
   two-dimensional supramolecular polymers
SO POLYMER CHEMISTRY
LA English
DT Article
ID HOST-GUEST INTERACTIONS; IN-VIVO; WATER; PHOTOCYCLODIMERIZATION;
   POLYMERIZATION; STOICHIOMETRY; CYCLODEXTRIN; CUCURBITURIL; CHEMISTRY;
   COPOLYMER
AB It has been predicted that the properties of materials are dramatically influenced if their structures are confined to two-dimensional (2D) space. A representative example is graphene. However, for synthetic 2D materials, such influences have rarely been demonstrated. In this work, a rare example of how a 2D monolayer structure can impact the properties of bulk materials has been demonstrated by the construction of 2D supramolecular polymers (SPs) and their utilization in the fabrication of hydrogels. Maintaining the intrinsic 2D structures, the as-prepared hydrogels exhibited exceptional thermal stabilities (>180 degrees C), as revealed by an inversion test and a variable-temperature rheological study. The microstructures and morphologies of the 2D SPs have been extensively characterized by NMR spectroscopy, dynamic light scattering, small-angel X-ray scattering, transmission electron microscopy and atomic force microscopy. Furthermore, molecular dynamic simulations were also performed to shed light on the formation mechanism of the hydrogels.
C1 [Zhou, Tian-You; Qi, Qiao-Yan; Zhao, Qiao-Ling; Fu, Jie; Ma, Zhi; Zhao, Xin] Chinese Acad Sci, Shanghai Inst Organ Chem, Key Lab Synthet & Self Assembly Chem Organ Funct, Shanghai 200032, Peoples R China.
   [Liu, Yi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
RP Zhao, X (reprint author), Chinese Acad Sci, Shanghai Inst Organ Chem, Key Lab Synthet & Self Assembly Chem Organ Funct, 345 Lingling Rd, Shanghai 200032, Peoples R China.
EM xzhao@mail.sioc.ac.cn
RI Liu, yi/A-3384-2008; Foundry, Molecular/G-9968-2014
OI Liu, yi/0000-0002-3954-6102; 
FU National Natural Science Foundation of China [21172249, 91127007];
   Molecular Foundry, Lawrence Berkeley National Laboratory - Office of
   Science, Office of Basic Energy Sciences, Scientific User Facilities
   Division, of the U.S. Department of Energy [DE-AC02-05CH11231]
FX We thank the National Natural Science Foundation of China (nos. 21172249
   and 91127007) for financial support. Y.L. acknowledges the support from
   the Molecular Foundry, Lawrence Berkeley National Laboratory, supported
   by the Office of Science, Office of Basic Energy Sciences, Scientific
   User Facilities Division, of the U.S. Department of Energy under
   Contract no. DE-AC02-05CH11231. We also thank Prof. Zhan-Ting Li and Mr
   Jia Tian (Fudan University) for their help in preparing the manuscript
   and Prof. Li-Zhu Wu (Technical Institute of Physics and Chemistry) for
   her helpful advice.
NR 48
TC 10
Z9 10
U1 3
U2 29
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1759-9954
EI 1759-9962
J9 POLYM CHEM-UK
JI Polym. Chem.
PY 2015
VL 6
IS 16
BP 3018
EP 3023
DI 10.1039/c5py00072f
PG 6
WC Polymer Science
SC Polymer Science
GA CF6AV
UT WOS:000352639700004
ER

PT J
AU Chapuis, G
   Le Boudic-Jamin, M
   Andonov, R
   Djidjev, H
   Lavenier, D
AF Chapuis, Guillaume
   Le Boudic-Jamin, Mathilde
   Andonov, Rumen
   Djidjev, Hristo
   Lavenier, Dominique
TI Parallel Seed-Based Approach to Multiple Protein Structure Similarities
   Detection
SO SCIENTIFIC PROGRAMMING
LA English
DT Article
ID STRUCTURE ALIGNMENT; MAXIMUM CLIQUES; ALGORITHM; SEQUENCE; QUALITY;
   GRAPHS
AB Finding similarities between protein structures is a crucial task in molecular biology. Most of the existing tools require proteins to be aligned in order-preserving way and only find single alignments even when multiple similar regions exist. We propose a new seed-based approach that discovers multiple pairs of similar regions. Its computational complexity is polynomial and it comes with a quality guarantee-the returned alignments have both root mean squared deviations (coordinate-based as well as internal-distances based) lower than a given threshold, if such exist. We do not require the alignments to be order preserving (i.e., we consider nonsequential alignments), which makes our algorithm suitable for detecting similar domains when comparing multidomain proteins as well as to detect structural repetitions within a single protein. Because the search space for nonsequential alignments is much larger than for sequential ones, the computational burden is addressed by extensive use of parallel computing techniques: a coarse-grain level parallelism making use of available CPU cores for computation and a fine-grain level parallelism exploiting bit-level concurrency as well as vector instructions.
C1 [Chapuis, Guillaume; Le Boudic-Jamin, Mathilde; Andonov, Rumen; Lavenier, Dominique] INRIA IRISA, F-35042 Rennes, France.
   [Chapuis, Guillaume; Le Boudic-Jamin, Mathilde; Andonov, Rumen; Lavenier, Dominique] Univ Rennes 1, F-35042 Rennes, France.
   [Djidjev, Hristo] Los Alamos Natl Lab, Informat Sci, Los Alamos, NM 87545 USA.
RP Andonov, R (reprint author), INRIA IRISA, Campus Univ Beaulieu, F-35042 Rennes, France.
EM rumen.andonov@irisa.fr
NR 34
TC 0
Z9 0
U1 1
U2 3
PU HINDAWI PUBLISHING CORP
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 1058-9244
EI 1875-919X
J9 SCI PROGRAMMING-NETH
JI Sci. Program.
PY 2015
AR 279715
DI 10.1155/2015/279715
PG 12
WC Computer Science, Software Engineering
SC Computer Science
GA CF9VJ
UT WOS:000352915000001
ER

PT J
AU Momin, N
   Lee, S
   Gadok, AK
   Busch, DJ
   Bachand, GD
   Hayden, CC
   Stachowiak, JC
   Sasaki, DY
AF Momin, Noor
   Lee, Stacey
   Gadok, Avinash K.
   Busch, David J.
   Bachand, George D.
   Hayden, Carl C.
   Stachowiak, Jeanne C.
   Sasaki, Darryl Y.
TI Designing lipids for selective partitioning into liquid ordered membrane
   domains
SO SOFT MATTER
LA English
DT Article
ID AIR-WATER-INTERFACE; POLY(ETHYLENE GLYCOL); PHASE-SEPARATION; MODEL
   MEMBRANES; MIXED MONOLAYERS; PROTEINS; VESICLES; RAFTS; BEHAVIOR;
   PACKING
AB Self-organization of lipid molecules into specific membrane phases is key to the development of hierarchical molecular assemblies that mimic cellular structures. While the packing interaction of the lipid tails should provide the major driving force to direct lipid partitioning to ordered or disordered membrane domains, numerous examples show that the headgroup and spacer play important but undefined roles. We report here the development of several new biotinylated lipids that examine the role of spacer chemistry and structure on membrane phase partitioning. The new lipids were prepared with varying lengths of low molecular weight polyethylene glycol (EGn) spacers to examine how spacer hydrophilicity and length influence their partitioning behavior following binding with FITC-labeled streptavidin in liquid ordered (L-o) and liquid disordered (L-d) phase coexisting membranes. Partitioning coefficients (K-p L-o/L-d) of the biotinylated lipids were determined using fluorescence measurements in studies with giant unilamellar vesicles (GUVs). Compared against DPPE-biotin, DPPE-cap-biotin, and DSPE-PEG2000-biotin lipids, the new dipalmityl-EGn-biotin lipids exhibited markedly enhanced partitioning into liquid ordered domains, achieving K-p of up to 7.3 with a decaethylene glycol spacer (DP-EG10-biotin). We further demonstrated biological relevance of the lipids with selective partitioning to lipid raft-like domains observed in giant plasma membrane vesicles (GPMVs) derived from mammalian cells. Our results found that the spacer group not only plays a pivotal role for designing lipids with phase selectivity but may also influence the structural order of the domain assemblies.
C1 [Momin, Noor; Lee, Stacey; Sasaki, Darryl Y.] Sandia Natl Labs, Biotechnol & Bioengn Dept, Livermore, CA 94550 USA.
   [Hayden, Carl C.] Sandia Natl Labs, Combust Chem Dept, Livermore, CA USA.
   [Bachand, George D.] Sandia Natl Labs, Nanosyst Synth Anal Dept, Albuquerque, NM 87185 USA.
   [Momin, Noor; Gadok, Avinash K.; Busch, David J.; Stachowiak, Jeanne C.] Univ Texas Austin, Dept Biomed Engn, Austin, TX 78712 USA.
RP Sasaki, DY (reprint author), Sandia Natl Labs, Biotechnol & Bioengn Dept, Livermore, CA 94550 USA.
EM dysasak@sandia.gov
OI Bachand, George/0000-0002-3169-9980
FU US Department of Energy, Office of Basic Energy Sciences, Materials
   Science and Engineering Division [KC0203010]; National Science
   Foundation, Division of Materials Research [DMR-1352487]; U.S.
   Department of Energy's National Nuclear Security Administration
   [DE-AC04-94AL85000]
FX The authors would like to thank Ms April Nissen for conducting the DSC
   measurements on the lipids and Prof. Paul Cremer (Pennsylvania State
   University) and Profs. Marjorie Longo and Tonya Kuhl (UC Davis) for
   their insightful discussions. This work was supported by the US
   Department of Energy, Office of Basic Energy Sciences, Materials Science
   and Engineering Division (KC0203010). GPMV studies were performed by AKG
   and DJB. JCS acknowledges support from the National Science Foundation,
   Division of Materials Research under grant DMR-1352487. 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 49
TC 5
Z9 5
U1 7
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 16
BP 3241
EP 3250
DI 10.1039/c4sm02856b
PG 10
WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics,
   Multidisciplinary; Polymer Science
SC Chemistry; Materials Science; Physics; Polymer Science
GA CF8DD
UT WOS:000352784900017
PM 25772372
ER

PT S
AU Ginocchio, JN
AF Ginocchio, Joseph N.
BE Gargano, A
   Coraggio, L
   Itaco, N
TI Pseudospin Dynamical Symmetry in Nuclei
SO 11TH INTERNATIONAL SPRING SEMINAR ON NUCLEAR PHYSICS: SHELL MODEL AND
   NUCLEAR STRUCTURE - ACHIEVEMENTS OF THE PAST TWO DECADES
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 11th International Spring Seminar on Nuclear Physics - Shell Model and
   Nuclear Structure - Achievements of the Past Two Decades
CY MAY 12-16, 2014
CL Ischia, ITALY
SP Dipartimento Fisica, Ist Nazl Fisica Nucleare, Univ Naples Federico II
ID RELATIVISTIC SYMMETRY; TRANSITIONS
AB Pseudospin symmetry has been useful in understanding atomic nuclei. We review the arguments that this symmetry is a relativistic symmetry. The condition for this symmetry is that the sum of the vector and scalar potentials in the Dirac Hamiltonian is a constant. We give the generators of pseudospin symmetry. We review some of the predictions that follow from this insight into the relativistic origins of pseudospin symmetry. Since in nuclei the sum of the scalar and vector potentials is not zero but is small, we discuss preliminary investigations into the conditions on the potentials to produce partial dynamic pseudospin symmetry. Finally we show that approximate pseudospin symmetry in nuclei predicts approximate spin symmetry in anti-nucleon scattering from nuclei.
C1 Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Ginocchio, JN (reprint author), Los Alamos Natl Lab, MS 283, Los Alamos, NM 87545 USA.
EM gino@lanl.gov
NR 24
TC 0
Z9 0
U1 0
U2 0
PU IOP PUBLISHING LTD
PI BRISTOL
PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
SN 1742-6588
J9 J PHYS CONF SER
PY 2015
VL 580
AR 012036
DI 10.1088/1742-6596/580/1/012036
PG 6
WC Physics, Multidisciplinary; Physics, Nuclear
SC Physics
GA BC3ZO
UT WOS:000352130800036
ER

PT S
AU Iskra, LW
   Broda, R
   Janssens, RVF
   Wrzesinski, J
   Szpak, B
   Chiara, CJ
   Carpenter, MP
   Fornal, B
   Hoteling, N
   Kondev, FG
   Krolas, W
   Lauritsen, T
   Pawlat, T
   Seweryniak, D
   Stefanescu, I
   Walters, WB
   Zhu, S
AF Iskra, L. W.
   Broda, R.
   Janssens, R. V. F.
   Wrzesinski, J.
   Szpak, B.
   Chiara, C. J.
   Carpenter, M. P.
   Fornal, B.
   Hoteling, N.
   Kondev, F. G.
   Krolas, W.
   Lauritsen, T.
   Pawlat, T.
   Seweryniak, D.
   Stefanescu, I.
   Walters, W. B.
   Zhu, S.
BE Gargano, A
   Coraggio, L
   Itaco, N
TI High-spin shell model states in neutron-rich Sn isotopes
SO 11TH INTERNATIONAL SPRING SEMINAR ON NUCLEAR PHYSICS: SHELL MODEL AND
   NUCLEAR STRUCTURE - ACHIEVEMENTS OF THE PAST TWO DECADES
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 11th International Spring Seminar on Nuclear Physics - Shell Model and
   Nuclear Structure - Achievements of the Past Two Decades
CY MAY 12-16, 2014
CL Ischia, ITALY
SP Dipartimento Fisica, Ist Nazl Fisica Nucleare, Univ Naples Federico II
ID HEAVY-ION COLLISIONS; YRAST ISOMERS; NUCLEI; SUBSHELL
AB High-spin states with the seniority nu >= 2 have been investigated in the neutron-rich Sn-118,Sn-120,Sn-122,Sn-124,Sn-126 isotopes. They were produced in fusion-fission processes following Ca-48 + Pb-208, Ca-48 + U-238 reactions and via fission of target nuclei in the Ni-64 + U-238 system. By employing techniques of delayed-and cross-coincidences, it was possible to establish level schemes up to an 8 MeV excitation energy. The 13(-) and 15(-) states were identified as being isomeric and their half-lives were determined. The reduced transition probabilities extracted for isomeric transitions behave very regularly with the mass number A. The spin-parity values assigned to or suggested for the identified states were supported by shell-model calculations and by systematics.
C1 [Iskra, L. W.; Broda, R.; Wrzesinski, J.; Szpak, B.; Fornal, B.; Krolas, W.; Pawlat, T.] Polish Acad Sci, Inst Nucl Phys, PL-31342 Krakow, Poland.
   [Janssens, R. V. F.; Chiara, C. J.; Carpenter, M. P.; Hoteling, N.; Lauritsen, T.; Seweryniak, D.; Stefanescu, I.; Zhu, S.] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA.
   [Chiara, C. J.; Hoteling, N.; Stefanescu, I.; Walters, W. B.] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA.
   [Kondev, F. G.] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA.
RP Iskra, LW (reprint author), Polish Acad Sci, Inst Nucl Phys, PL-31342 Krakow, Poland.
EM lukasz.iskra@ifj.edu.pI
RI Carpenter, Michael/E-4287-2015
OI Carpenter, Michael/0000-0002-3237-5734
NR 17
TC 0
Z9 0
U1 0
U2 3
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 580
AR 012037
DI 10.1088/1742-6596/580/1/012037
PG 6
WC Physics, Multidisciplinary; Physics, Nuclear
SC Physics
GA BC3ZO
UT WOS:000352130800037
ER

PT S
AU Moretto, LG
   Larsen, AC
   Giacoppo, F
   Guttormsen, M
   Siem, S
AF Moretto, L. G.
   Larsen, A. C.
   Giacoppo, F.
   Guttormsen, M.
   Siem, S.
BE Gargano, A
   Coraggio, L
   Itaco, N
TI Experimental First Order Pairing Phase Transition in Atomic Nuclei
SO 11TH INTERNATIONAL SPRING SEMINAR ON NUCLEAR PHYSICS: SHELL MODEL AND
   NUCLEAR STRUCTURE - ACHIEVEMENTS OF THE PAST TWO DECADES
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 11th International Spring Seminar on Nuclear Physics - Shell Model and
   Nuclear Structure - Achievements of the Past Two Decades
CY MAY 12-16, 2014
CL Ischia, ITALY
SP Dipartimento Fisica, Ist Nazl Fisica Nucleare, Univ Naples Federico II
AB The natural log of experimental nuclear level densities at low energy is linear with energy. This can be interpreted in terms of a nearly 1st order phase transition from a superfluid to an ideal gas of quasi particles. The transition temperature coincides with the BCS critical temperature and yields gap parameters in good agreement with the values extracted from evenodd mass differences from rotational states. This converging evidence supports the relevance of the BCS theory to atomic nuclei.
C1 [Moretto, L. G.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
   [Moretto, L. G.] Univ Calif Berkeley, Berkeley, CA 94720 USA.
   [Larsen, A. C.; Giacoppo, F.; Guttormsen, M.; Siem, S.] Univ Oslo, Dept Phys, N-0316 Oslo, Norway.
RP Moretto, LG (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
EM lgmoretto@lbl.gov
RI Larsen, Ann-Cecilie/C-8742-2014
OI Larsen, Ann-Cecilie/0000-0002-2188-3709
NR 17
TC 3
Z9 3
U1 0
U2 5
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 580
AR 012048
DI 10.1088/1742-6596/580/1/012048
PG 6
WC Physics, Multidisciplinary; Physics, Nuclear
SC Physics
GA BC3ZO
UT WOS:000352130800048
ER

PT S
AU Oganessian, YT
   Abdullin, FS
   Alexander, C
   Binder, J
   Boll, RA
   Dmitriev, SN
   Ezold, J
   Felker, K
   Gostic, JM
   Grzywacz, RK
   Hamilton, JH
   Henderson, RA
   Itkis, MG
   Miernik, K
   Miller, D
   Moody, KJ
   Polyakov, AN
   Ramayya, AV
   Roberto, JB
   Ryabinin, MA
   Rykaczewski, KP
   Sagaidak, RN
   Shaughnessy, DA
   Shirokovsky, IV
   Shumeiko, MV
   Stoyer, MA
   Stoyer, NJ
   Subbotin, VG
   Sukhov, AM
   Tsyganov, YS
   Utyonkov, VK
   Voinov, AA
   Vostokin, GK
AF Oganessian, Yu Ts
   Abdullin, F. Sh
   Alexander, C.
   Binder, J.
   Boll, R. A.
   Dmitriev, S. N.
   Ezold, J.
   Felker, K.
   Gostic, J. M.
   Grzywacz, R. K.
   Hamilton, J. H.
   Henderson, R. A.
   Itkis, M. G.
   Miernik, K.
   Miller, D.
   Moody, K. J.
   Polyakov, A. N.
   Ramayya, A. V.
   Roberto, J. B.
   Ryabinin, M. A.
   Rykaczewski, K. P.
   Sagaidak, R. N.
   Shaughnessy, D. A.
   Shirokovsky, I. V.
   Shumeiko, M. V.
   Stoyer, M. A.
   Stoyer, N. J.
   Subbotin, V. G.
   Sukhov, A. M.
   Tsyganov, Yu S.
   Utyonkov, V. K.
   Voinov, A. A.
   Vostokin, G. K.
BE Gargano, A
   Coraggio, L
   Itaco, N
TI Production and decay of the heaviest odd-Z nuclei in the Bk-249+Ca-48
   reaction
SO 11TH INTERNATIONAL SPRING SEMINAR ON NUCLEAR PHYSICS: SHELL MODEL AND
   NUCLEAR STRUCTURE - ACHIEVEMENTS OF THE PAST TWO DECADES
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 11th International Spring Seminar on Nuclear Physics - Shell Model and
   Nuclear Structure - Achievements of the Past Two Decades
CY MAY 12-16, 2014
CL Ischia, ITALY
SP Dipartimento Fisica, Ist Nazl Fisica Nucleare, Univ Naples Federico II
ID CHEMICAL-IDENTIFICATION; ELEMENT-115; DUBNIUM
AB The reaction of Bk-249 with Ca-48 has been investigated with an aim of synthesizing and studying the decay properties of isotopes of the new element 117. The experiments were performed at five projectile energies (in two runs, in 2009-2010 and 2012) and with a total beam dose of Ca-48 ions of about 9x10(19). The experiments yielded data on alpha-decay characteristics and excitation functions of the produced nuclei that establish these to be (293)117 and (294)117 - the products of the 4n-and 3n-evaporation channels, respectively. In total, we have observed 20 decay chains of Z= 117 nuclides. The cross sections were measured to be 1.1 pb for the 3n and 2.4 pb for the 4n-reaction channel. The new (289)115 events, populated by a decay of (293)117, demonstrate the same decay properties as those observed for (289)115 produced in the Am-243(Ca-48, 2n) reaction thus providing cross-bombardment evidence. In addition, a single decay of (294)118 was observed from the reaction with Cf-249 -a result of the in-growth of Cf-249 in the Bk-249 target. The observed decay chain of (294)118 is in good agreement with decay properties obtained in 2002-2005 in the experiments with the reaction Cf-249(Ca-48, 3n) (294)118. The energies and half-lives of the odd-Z isotopes observed in the 117 decay chains together with the results obtained for lower-Z superheavy nuclei demonstrate enhancement of nuclear stability with increasing neutron number towards the predicted new magic number N= 184.
C1 [Oganessian, Yu Ts; Abdullin, F. Sh; Dmitriev, S. N.; Itkis, M. G.; Polyakov, A. N.; Sagaidak, R. N.; Shirokovsky, I. V.; Shumeiko, M. V.; Subbotin, V. G.; Sukhov, A. M.; Tsyganov, Yu S.; Utyonkov, V. K.; Voinov, A. A.; Vostokin, G. K.] Joint Inst Nucl Res, RU-141980 Dubna, Russia.
   [Alexander, C.; Binder, J.; Boll, R. A.; Ezold, J.; Felker, K.; Grzywacz, R. K.; Miernik, K.; Roberto, J. B.; Rykaczewski, K. P.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
   [Gostic, J. M.; Henderson, R. A.; Moody, K. J.; Shaughnessy, D. A.; Stoyer, M. A.; Stoyer, N. J.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
   [Grzywacz, R. K.; Miller, D.] Univ Tennessee, Knoxville, TN 37996 USA.
   [Hamilton, J. H.; Ramayya, A. V.] Vanderbilt Univ, Nashville, TN 37235 USA.
   [Ryabinin, M. A.] Res Inst Atom Reactors, RU-433510 Dimitrovgrad, Russia.
RP Oganessian, YT (reprint author), Joint Inst Nucl Res, RU-141980 Dubna, Russia.
EM voinov_2000@mail.ru
RI Boll, Rose/C-4138-2016; 
OI Boll, Rose/0000-0003-2507-4834; Ezold, Julie/0000-0002-5055-0022;
   Roberto, James/0000-0002-4234-0252
NR 26
TC 2
Z9 2
U1 0
U2 11
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 580
AR 012038
DI 10.1088/1742-6596/580/1/012038
PG 6
WC Physics, Multidisciplinary; Physics, Nuclear
SC Physics
GA BC3ZO
UT WOS:000352130800038
ER

PT S
AU Podolyak, Z
   Shand, CM
   Wilson, E
   Brown, BA
   Grawe, H
   Chiara, CJ
   Zhu, S
   Fornal, B
   Janssens, RVF
   Bowry, M
   Bunce, M
   Carpenter, MP
   Cieplicka, N
   Deo, AY
   Dracoulis, GD
   Hoffman, CR
   Kempley, RS
   Kondev, FG
   Lane, GJ
   Lauritsen, T
   Lotay, G
   Reed, MW
   Regan, PH
   Triguero, CR
   Seweryniak, D
   Szpak, B
   Walker, PM
AF Podolyak, Zs
   Shand, C. M.
   Wilson, E.
   Brown, B. A.
   Grawe, H.
   Chiara, C. J.
   Zhu, S.
   Fornal, B.
   Janssens, R. V. F.
   Bowry, M.
   Bunce, M.
   Carpenter, M. P.
   Cieplicka, N.
   Deo, A. Y.
   Dracoulis, G. D.
   Hoffman, C. R.
   Kempley, R. S.
   Kondev, F. G.
   Lane, G. J.
   Lauritsen, T.
   Lotay, G.
   Reed, M. W.
   Regan, P. H.
   Triguero, C. Rodriguez
   Seweryniak, D.
   Szpak, B.
   Walker, P. M.
BE Gargano, A
   Coraggio, L
   Itaco, N
TI Octupole transitions in the Pb-208 region
SO 11TH INTERNATIONAL SPRING SEMINAR ON NUCLEAR PHYSICS: SHELL MODEL AND
   NUCLEAR STRUCTURE - ACHIEVEMENTS OF THE PAST TWO DECADES
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 11th International Spring Seminar on Nuclear Physics - Shell Model and
   Nuclear Structure - Achievements of the Past Two Decades
CY MAY 12-16, 2014
CL Ischia, ITALY
SP Dipartimento Fisica, Ist Nazl Fisica Nucleare, Univ Naples Federico II
ID NUCLEAR-DATA SHEETS
AB The Pb-208 region is characterised by the existence of collective octupole states. Here we populated such states in (208)pb + (208)pb deep-inelastic reactions. gamma-ray angular distribution measurements were used to infer the octupole character of several E3 transitions. The octupole character of the 2318 keV 17(-) 14(+) in (208)bp D 2485 keV 19/2(-) -> 13/2(+) in Pb-207, D 2419 keV 15/2(-) -> 9/2(+) in Pb-209 and 2465 keV 17/2(+) -> 11/2(-) in (TI)-T-207 transitions was demonstrated for the first time. In addition, shell model calculations were performed using two different sets of two-body matrix elements. Their predictions were compared with emphasis on collective octupole states.
C1 [Podolyak, Zs; Shand, C. M.; Wilson, E.; Bowry, M.; Bunce, M.; Kempley, R. S.; Lotay, G.; Regan, P. H.; Walker, P. M.] Univ Surrey, Dept Phys, Guildford GU2 7XH, Surrey, England.
   [Brown, B. A.] Michigan State Univ, E Lansing, MI 48824 USA.
   [Grawe, H.] GSI Helmholtzzentrum Schwerionenforsch GmbH, D-64291 Darmstadt, Germany.
   [Chiara, C. J.; Zhu, S.; Janssens, R. V. F.; Carpenter, M. P.; Hoffman, C. R.; Lauritsen, T.; Seweryniak, D.] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA.
   [Chiara, C. J.] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA.
   [Fornal, B.; Cieplicka, N.; Szpak, B.] H Niewodniczanski Inst Nucl Phys, PL-31342 Krakow, Poland.
   [Deo, A. Y.] Univ Massachusetts, Dept Phys, Lowell, MA 01854 USA.
   [Deo, A. Y.] Indian Inst Technol, Dept Phys, Roorkee 247667, Uttar Pradesh, India.
   [Dracoulis, G. D.; Lane, G. J.; Reed, M. W.] Australian Natl Univ, Res Sch Phys & Engn, Dept Nucl Phys, Canberra, ACT 0200, Australia.
   [Kondev, F. G.] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA.
   [Regan, P. H.] Natl Phys Lab, Teddington TW11 0LW, Middx, England.
   [Triguero, C. Rodriguez] Univ Brighton, Sch Comp Engn & Math, Brighton BN2 4GL, E Sussex, England.
RP Podolyak, Z (reprint author), Univ Surrey, Dept Phys, Guildford GU2 7XH, Surrey, England.
EM z.podolyak@surrey.ac.uk
RI Carpenter, Michael/E-4287-2015; Lane, Gregory/A-7570-2011; 
OI Carpenter, Michael/0000-0002-3237-5734; Lane,
   Gregory/0000-0003-2244-182X; Wilson, Emma/0000-0003-2695-9853
NR 25
TC 3
Z9 3
U1 6
U2 12
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 580
AR 012010
DI 10.1088/1742-6596/580/1/012010
PG 6
WC Physics, Multidisciplinary; Physics, Nuclear
SC Physics
GA BC3ZO
UT WOS:000352130800010
ER

PT S
AU Frisch, PC
   Berdyugin, A
   Funsten, HO
   Magalhaes, AM
   McComas, DJ
   Piirola, V
   Schwadron, NA
   Seriacopi, DB
   Wiktorowicz, SJ
AF Frisch, P. C.
   Berdyugin, A.
   Funsten, H. O.
   Magalhaes, A. M.
   McComas, D. J.
   Piirola, V.
   Schwadron, N. A.
   Seriacopi, D. B.
   Wiktorowicz, S. J.
BE Zank, GP
TI Connecting the interstellar magnetic field at the heliosphere to the
   Loop I superbubble
SO 13TH ANNUAL INTERNATIONAL ASTROPHYSICS CONFERENCE: VOYAGER, IBEX, AND
   THE INTERSTELLAR MEDIUM
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 13th Annual International Astrophysics Conference on Voyager, IBEX, and
   the Interstellar Medium
CY MAR 10-14, 2014
CL Myrtle Beach, SC
ID NORTH POLAR SPUR; BOUNDARY-EXPLORER RIBBON; ENERGETIC NEUTRAL ATOMS;
   GALACTIC ENVIRONMENT; SCORPIO-CENTAURUS; LOCAL BUBBLE; IBEX;
   POLARIZATION; STARS; SUN
AB The local interstellar magnetic field affects both the heliosphere and the surrounding cluster of interstellar clouds (CLIC). Measurements of linearly polarized starlight provide the only test of the magnetic field threading the CLIC. Polarization measurements of the CLIC magnetic field show multiple local magnetic structures, one of which is aligned with the magnetic field traced by the center of the "ribbon" of energetic neutral atoms discovered by the Interstellar Boundary Explorer (IBEX). Comparisons between the bulk motion of the CLIC through the local standard of rest, the magnetic field direction, the geometric center of Loop I, and the polarized dust bridge extending from the heliosphere toward the North Polar Spur direction all suggest that the CLIC is part of the rim region of the Loop I superbubble.
C1 [Frisch, P. C.] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA.
   [Berdyugin, A.; Piirola, V.] Univ Turku, Finnish Ctr Astron ESO, SF-20500 Turku, Finland.
   [Funsten, H. O.] Los Alamos Natl Lab, Los Alamos, NM USA.
   [Magalhaes, A. M.; Seriacopi, D. B.] Univ Sao Paulo, Inst Astron Geofis & Ciencias Atmosfer, BR-05508 Sao Paulo, Brazil.
   [McComas, D. J.] Southwest Res Inst, San Antonio, TX USA.
   [McComas, D. J.] Univ Texas San Antonio, San Antonio, TX USA.
   [Schwadron, N. A.] Univ New Hampshire, Ctr Space Sci, Durham, NH 03824 USA.
   [Wiktorowicz, S. J.] Univ Calif Santa Cruz, Dept Astron, Santa Cruz, CA 95064 USA.
RP Frisch, PC (reprint author), Univ Chicago, Dept Astron & Astrophys, 5640 S Ellis Ave, Chicago, IL 60637 USA.
EM frisch@oddjob.uchicago.edu
OI Funsten, Herbert/0000-0002-6817-1039
NR 59
TC 4
Z9 4
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 577
AR 012010
DI 10.1088/1742-6596/577/1/012010
PG 10
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA BC3YZ
UT WOS:000352101600010
ER

PT S
AU Schwadron, NA
   Adams, FC
   Christian, E
   Desiati, P
   Frisch, P
   Funsten, HO
   Jokipii, JR
   McComas, DJ
   Moebius, E
   Zank, GP
AF Schwadron, N. A.
   Adams, F. C.
   Christian, E.
   Desiati, P.
   Frisch, P.
   Funsten, H. O.
   Jokipii, J. R.
   McComas, D. J.
   Moebius, E.
   Zank, G. P.
BE Zank, GP
TI Anisotropies in TeV Cosmic Rays Related to the Local Interstellar
   Magnetic Field from the IBEX Ribbon
SO 13TH ANNUAL INTERNATIONAL ASTROPHYSICS CONFERENCE: VOYAGER, IBEX, AND
   THE INTERSTELLAR MEDIUM
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 13th Annual International Astrophysics Conference on Voyager, IBEX, and
   the Interstellar Medium
CY MAR 10-14, 2014
CL Myrtle Beach, SC
ID BOUNDARY-EXPLORER RIBBON; ARRIVAL DIRECTIONS; LO OBSERVATIONS; ENA FLUX;
   CLOUD; SCINTILLATION; HELIOSPHERE; SPECTRUM; ICECUBE; SIRIUS
AB The Interstellar Boundary Explorer (IBEX) observes enhanced Energetic Neutral Atoms (ENAs) emission in the keV energy range from a narrow (similar to 20 degrees wide) "ribbon" in the sky that appears to be centered on the direction of the local interstellar (LIS) magnetic field. The Milagro collaboration, the As gamma collaboration and the Ice Cube observatory have recently made global maps of cosmic ray fluxes in the TeV energy range, revealing anisotropic structures ordered in part by the local interstellar magnetic field and the interstellar flow. This paper following from a recent publication in Science makes the link between these disparate observations by developing a simple model of the magnetic structure surrounding the heliosphere in the Local Interstellar Medium (LISM) that is consistent with both IBEX ENA fluxes and TeV cosmic ray anisotropies. The model also employs the revised velocity direction of the LIC derived from neutral He observations by IBEX. By modeling the propagation of cosmic rays through this magnetic field structure, we specifically show that (1) the large-scale TeV anisotropy provides a roughly consistent orientation for the local interstellar magnetic field at the center of the IBEX Ribbon and corroborates the 3,uG magnitude of the local interstellar magnetic field derived from IBEX observations of the global heliosphere; (2) and small-scale structures in cosmic rays (over < 30 angular scales) are influenced by the interstellar field interaction with the heliosphere at energies < 10 TeV. Thus, we provide a link between IBEX ENA observations, IBEX neutral observations of interstellar He, and TeV cosmic ray anisotropies, which are strongly influenced by the interactions between the local interstellar magnetic field, the flow of the local interstellar plasma, and the global heliosphere.
C1 [Schwadron, N. A.; Moebius, E.] Univ New Hampshire, Durham, NH 03824 USA.
   [Schwadron, N. A.; McComas, D. J.] SW Res Inst, San Antonio, TX 78228 USA.
   [Adams, F. C.] Univ Michigan, Ann Arbor, MI 48109 USA.
   [Christian, E.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA.
   [Frisch, P.] Univ Wisconsin, IceCube Res Ctr, Madison, WI 53706 USA.
   [Desiati, P.] Univ Wisconsin, Dept Astron, Madison, WI 53706 USA.
   [Frisch, P.] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA.
   [Funsten, H. O.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
   [Jokipii, J. R.] Univ Arizona, Dept Planetary Sci, Tucson, AZ 85721 USA.
   [McComas, D. J.] Univ Texas San Antonio, San Antonio, TX 78228 USA.
   [Zank, G. P.] Univ Alabama, Huntsville, AL 35805 USA.
RP Schwadron, NA (reprint author), Univ New Hampshire, Durham, NH 03824 USA.
EM n.schwadron@unh.edu
OI Funsten, Herbert/0000-0002-6817-1039; Moebius,
   Eberhard/0000-0002-2745-6978
NR 34
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 577
AR 012023
DI 10.1088/1742-6596/577/1/012023
PG 11
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA BC3YZ
UT WOS:000352101600023
ER

PT S
AU Lukishova, SG
   Winkler, JM
   Mihaylova, D
   Liapis, A
   Bissell, LJ
   Goldberg, D
   Menon, VM
   Shi, ZM
   Boyd, RW
   Chen, GN
   Prasad, P
AF Lukishova, Svetlana G.
   Winkler, Justin M.
   Mihaylova, Dilyana
   Liapis, Andreas
   Bissell, Luke J.
   Goldberg, David
   Menon, Vinod M.
   Shi, Zhimin
   Boyd, Robert W.
   Chen, Guanuing
   Prasad, Paras
GP IOP
TI Nanocrystal fluorescence in photonic bandgap microcavities and plasmonic
   nanoantennas
SO 23RD INTERNATIONAL LASER PHYSICS WORKSHOP (LPHYS'14)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 23rd International Laser Physics Workshop (LPHYS)
CY JUL 14-18, 2014
CL Bulgarian Acad Sci, Inst Elect, Sofia, BULGARIA
HO Bulgarian Acad Sci, Inst Elect
ID LIQUID-CRYSTAL HOST; DYE MOLECULE FLUORESCENCE; SINGLE
AB Results are presented here towards robust room-temperature single-photon sources based on fluorescence in nanocrystals: colloidal quantum dots, color-center diamonds and doped with trivalent rare-earth ions (TR3+). We used cholesteric chiral photonic bandgap and Bragg-reflector microcavities for single emitter fluorescence enhancement. We also developed plasmonic bowtie nanoantennas and 2D-Si-photonic bandgap microcavities.
C1 [Lukishova, Svetlana G.; Mihaylova, Dilyana; Boyd, Robert W.] Univ Rochester, Inst Opt, Rochester, NY 14627 USA.
   [Winkler, Justin M.; Boyd, Robert W.] Univ Rochester, Dept Phys & Astron, Rochester, NY 14627 USA.
   [Liapis, Andreas] Brookhaven Natl Lab, Upton, NY 11973 USA.
   [Bissell, Luke J.] US Air Force, Res Lab, Wright Patterson AFB, OH 45433 USA.
   [Goldberg, David; Menon, Vinod M.] CUNY, Dept Phys, New York, NY 10031 USA.
   [Shi, Zhimin] Univ S Florida, Dept Phys, Tampa, FL 33620 USA.
   [Boyd, Robert W.] Univ Ottawa, Dept Phys, Ottawa, ON K1N 6N5, Canada.
   [Boyd, Robert W.] Univ Ottawa, Sch Elect Engn & Comp Sci, Ottawa, ON K1N 6N5, Canada.
   [Chen, Guanuing; Prasad, Paras] SUNY Buffalo, Inst Lasers Photon & Biophoton, Buffalo, NY 14260 USA.
   [Chen, Guanuing; Prasad, Paras] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA.
RP Lukishova, SG (reprint author), Univ Rochester, Inst Opt, Rochester, NY 14627 USA.
EM sluk@lle.rochester.edu
OI Liapis, Andreas/0000-0001-6810-3354
NR 31
TC 0
Z9 0
U1 2
U2 7
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 594
AR 012005
DI 10.1088/1742-6596/594/1/012005
PG 10
WC Engineering, Electrical & Electronic; Optics; Physics, Applied
SC Engineering; Optics; Physics
GA BC3YJ
UT WOS:000352084500004
ER

PT J
AU Loizides, C
AF Loizides, C.
TI First results on p-Pb collisions from ALICE
SO ANNALS OF PHYSICS
LA English
DT Article
DE Nuclear modification factor; Elliptic flow; Identified particles; Mean
   transverse momentum
ID AVERAGE TRANSVERSE-MOMENTUM; RANGE ANGULAR-CORRELATIONS; COLOR GLASS
   CONDENSATE; LONG-RANGE; PLUS PB; MULTIPLICITY DEPENDENCE; CENTRALITY
   DEPENDENCE; ROOT-S(NN)=5.02 TEV; PPB COLLISIONS; LHC
AB First results from p-Pb collisions at root S-NN = 5.02 TeV published by the ALICE collaboration till summer 2013 are summarized. Published by Elsevier Inc.
C1 Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA.
RP Loizides, C (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA.
EM cloizides@lbl.gov
NR 52
TC 1
Z9 1
U1 0
U2 3
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0003-4916
EI 1096-035X
J9 ANN PHYS-NEW YORK
JI Ann. Phys.
PD JAN
PY 2015
VL 352
SI SI
BP 41
EP 51
DI 10.1016/j.aop.2014.07.044
PG 11
WC Physics, Multidisciplinary
SC Physics
GA CE8VS
UT WOS:000352122800006
ER

PT J
AU McLerran, L
AF McLerran, L.
TI Lessons learned and ideas formed from early studies of pA collisions
SO ANNALS OF PHYSICS
LA English
DT Article
ID CHARGED-PARTICLE MULTIPLICITY; GLUON DISTRIBUTION-FUNCTIONS;
   NUCLEUS-NUCLEUS COLLISIONS; HIGH-ENERGIES; TRANSVERSE-MOMENTUM; PI
AB I discuss ideas that were developed in the early studies of high energy proton nucleus collisions. (C) 2014 Elsevier Inc. All rights reserved.
C1 [McLerran, L.] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
   [McLerran, L.] RIKEN, BNL Res Ctr, Brookhaven Natl Lab, Upton, NY 11973 USA.
   [McLerran, L.] Cent China Normal Univ, Dept Phys, Wuhan 430079, Peoples R China.
RP McLerran, L (reprint author), Brookhaven Natl Lab, Dept Phys, Bdg 510A, Upton, NY 11973 USA.
EM mclerran@mac.com
FU DOE [DE-AC02-98CH10886]
FX The research of L. McLerran is supported under DOE Contract No.
   DE-AC02-98CH10886.
NR 15
TC 0
Z9 0
U1 0
U2 0
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0003-4916
EI 1096-035X
J9 ANN PHYS-NEW YORK
JI Ann. Phys.
PD JAN
PY 2015
VL 352
SI SI
BP 52
EP 58
DI 10.1016/j.aop.2014.07.036
PG 7
WC Physics, Multidisciplinary
SC Physics
GA CE8VS
UT WOS:000352122800007
ER

PT J
AU Coleman-Smith, C
   Muller, B
AF Coleman-Smith, Christopher
   Mueller, Berndt
TI How to catch a 'fat' proton
SO ANNALS OF PHYSICS
LA English
DT Article
DE Proton; Fluctuation; Cross section
ID ANTIQUARK DISTRIBUTIONS; PPB COLLISIONS; SCATTERING; NUCLEON; ASYMMETRY;
   LHC
AB We argue that high-multiplicity events in proton proton or proton nucleus collisions originate from large-size fluctuations of the nucleon shape. We discuss a pair of simple models of such proton shape fluctuations. A "fat" proton with a size of 3 fm occurs with observable frequency. In light of this result, collective flow behavior in the ensuing nuclear interaction seems feasible. We discuss the influence of these models on the parton structure of the proton. (C) 2014 Elsevier Inc. All rights reserved.
C1 [Coleman-Smith, Christopher; Mueller, Berndt] Duke Univ, Dept Phys, Durham, NC 27708 USA.
   [Mueller, Berndt] Brookhaven Natl Lab, Upton, NY 11973 USA.
RP Muller, B (reprint author), Duke Univ, Dept Phys, Durham, NC 27708 USA.
EM mueller@phy.duke.edu
NR 30
TC 1
Z9 1
U1 0
U2 0
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0003-4916
EI 1096-035X
J9 ANN PHYS-NEW YORK
JI Ann. Phys.
PD JAN
PY 2015
VL 352
SI SI
BP 59
EP 69
DI 10.1016/j.aop.2014.07.040
PG 11
WC Physics, Multidisciplinary
SC Physics
GA CE8VS
UT WOS:000352122800008
ER

PT J
AU Sickles, AM
AF Sickles, Anne M.
CA PHENIX Collaboration
TI d plus Au hadron correlation measurements from PHENIX
SO ANNALS OF PHYSICS
LA English
DT Article
DE Heavy-ions
ID ANGULAR-CORRELATIONS; PB COLLISIONS; TEV
AB Recent observations of extended pseudorapidity correlations at the LHC in p + p and p + Pb collisions are of great interest. Here we present related results from d + Au collisions at PHENIX. We present the observed v(2) and discuss the possible origin in the geometry of the collision region. We also present new measurements of the pseudorapidity dependence of the ridge in d + Au collision. Future plans to clarify the role of geometry in small collision systems using He-3 + Au collisions are discussed. (C) 2014 Elsevier Inc. All rights reserved.
C1 [Sickles, Anne M.; PHENIX Collaboration] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
RP Sickles, AM (reprint author), Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
EM anne@bnl.gov
NR 18
TC 0
Z9 0
U1 1
U2 2
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0003-4916
EI 1096-035X
J9 ANN PHYS-NEW YORK
JI Ann. Phys.
PD JAN
PY 2015
VL 352
SI SI
BP 78
EP 83
DI 10.1016/j.aop.2014.07.033
PG 6
WC Physics, Multidisciplinary
SC Physics
GA CE8VS
UT WOS:000352122800010
ER

PT J
AU Steinberg, P
AF Steinberg, Peter
TI PHOBOS in the LHC era
SO ANNALS OF PHYSICS
LA English
DT Article
DE Heavy ion; Proton-nucleus; Deuteron-nucleus; Relativistic heavy-ion
   collider; Large hadron collider
ID TRANSVERSE-MOMENTUM; PB COLLISIONS; DEPENDENCE; TEV
AB The PHOBOS experiment ran at the RHIC collider from 2000 to 2005, under the leadership of Wit Busza. These proceedings summarize selected PHOBOS results, highlighting their continuing relevance amidst the wealth of new results from the lead-lead program at the Large Hadron Collider (LHC). (C) 2015 Published by Elsevier Inc.
C1 Brookhaven Natl Lab, Upton, NY 11973 USA.
RP Steinberg, P (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA.
EM peter.steinberg@bnl.gov
NR 37
TC 0
Z9 0
U1 0
U2 4
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0003-4916
EI 1096-035X
J9 ANN PHYS-NEW YORK
JI Ann. Phys.
PD JAN
PY 2015
VL 352
SI SI
BP 84
EP 95
DI 10.1016/j.aop.2014.07.042
PG 12
WC Physics, Multidisciplinary
SC Physics
GA CE8VS
UT WOS:000352122800011
ER

PT J
AU Tannenbaum, MJ
AF Tannenbaum, Michael J.
TI Reminiscences of Wit Busza and 41 years of p plus A physics
SO ANNALS OF PHYSICS
LA English
DT Article
DE Experimental nuclear physics
ID CHARGED-PARTICLE MULTIPLICITY; NUCLEUS-NUCLEUS COLLISIONS; CENTRAL
   RAPIDITY REGION; HEAVY-ION COLLISIONS; TRANSVERSE ENERGY; MULTIPARTICLE
   PRODUCTION; P+A COLLISIONS; AU COLLISIONS; 14.5 GEV/C; GEV-C
AB One of the more memorable (and easiest) proposal to deal with when I served on Bob Wilson's Program Advisory Committee at NAL (Now Fermilab) from 1972 to 1975 was Proposal-178, "A study of the average multiplicity and multiplicity distributions in hadron-nucleus collisions at high energies", with only 4 authors, Wit Busza, Jerry Friedman, Henry Kendall and Larry Rosenson, as presented at the PAC meeting by Wit. What I remember was that he discussed only ONE, 5 inch photomultiplier with a Cherenkov radiator in the beam to make this measurement of production of charged particles with angles up to 30 degrees in various nuclei, 40 h requested. This turned out to be a "seminal" experiment leading to the Wounded Nucleon and other participant models. Subsequent p(d) + A experiments from the AGS to RHIC, as well as alpha-alpha measurements at the CERN-ISR, will be discussed together with the various 'participants' that they revealed. (C) 2014 Elsevier Inc. All rights reserved.
C1 Brookhaven Natl Lab, Upton, NY 11973 USA.
RP Tannenbaum, MJ (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA.
EM mjt@bnl.gov
OI Tannenbaum, Michael/0000-0002-8840-5314
FU US Department of Energy [DE-AC02-98CH10886]
FX This research was supported by US Department of Energy,
   DE-AC02-98CH10886.
NR 39
TC 0
Z9 0
U1 0
U2 1
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0003-4916
EI 1096-035X
J9 ANN PHYS-NEW YORK
JI Ann. Phys.
PD JAN
PY 2015
VL 352
SI SI
BP 96
EP 107
DI 10.1016/j.aop.2014.07.034
PG 12
WC Physics, Multidisciplinary
SC Physics
GA CE8VS
UT WOS:000352122800012
ER

PT J
AU Venugopalan, R
AF Venugopalan, Raju
TI Long range correlations in high multiplicity hadron collisions: Building
   bridges with ridges
SO ANNALS OF PHYSICS
LA English
DT Article
DE Long range correlation; Multi particle production; QCD
ID P-PB COLLISIONS; ANGULAR-CORRELATIONS; ION COLLISIONS; PPB COLLISIONS;
   SIDE; TEV
AB We discuss the physics of the ridge - azimuthally collimated long range rapidity correlations - in high multiplicity proton-proton and proton-collisions. We outline some of the theoretical discussions in the literature that address the systematics of these ridge correlations. (C) 2014 Elsevier Inc. All rights reserved.
C1 Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
RP Venugopalan, R (reprint author), Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
EM raju.venugopalan@gmail.com
FU DOE [DE-AC02-98CH10886]
FX R.V's research was supported by DOE Contract No. DE-AC02-98CH10886. He
   is grateful to James Bjorken, Adam Bzdak, Adrian Dumitru, Kevin Dusling,
   Dhevan Gangadharan, Jan Fiete Grosse-Oetringhaus, Miklos Gyulassy,
   Martin Hentschinski, Edmond Iancu, Yuri Kovchegov, Wei Li, Constantin
   Loizides, Larry McLerran, Peter Petreczky, Bjoern Schenke, Anne Sickles,
   Derek Teaney, Giorgio Torrieri, Prithwish Tribedy and Konrad Tymoniuk
   for useful discussions on the topics discussed here. He thanks W. Busza,
   A. Bzdak, K. Dusling, L. McLerran and B. Schenke for a close reading of
   the manuscript.
NR 75
TC 0
Z9 0
U1 1
U2 2
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0003-4916
EI 1096-035X
J9 ANN PHYS-NEW YORK
JI Ann. Phys.
PD JAN
PY 2015
VL 352
SI SI
BP 108
EP 116
DI 10.1016/j.aop.2014.08.001
PG 9
WC Physics, Multidisciplinary
SC Physics
GA CE8VS
UT WOS:000352122800013
ER

PT S
AU Whitelam, S
   Jack, RL
AF Whitelam, Stephen
   Jack, Robert L.
BE Johnson, MA
   Martinez, TJ
TI The Statistical Mechanics of Dynamic Pathways to Self-Assembly
SO ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 66
SE Annual Review of Physical Chemistry
LA English
DT Review; Book Chapter
DE phase change; thermodynamics; dynamics
ID DENSITY-FUNCTIONAL THEORY; CRYSTAL-NUCLEATION; COMPLEX STRUCTURES;
   BUILDING-BLOCKS; NONCLASSICAL NUCLEATION; 2-DIMENSIONAL CRYSTALS;
   HOMOGENEOUS NUCLEATION; COLLOIDAL CRYSTALS; PATCHY PARTICLES;
   HARD-SPHERES
AB This review describes some important physical characteristics of the pathways (i.e., dynamical processes) by which molecular, nanoscale, and micrometer-scale self-assembly occurs. We highlight the existence of features of self-assembly pathways that are common to a wide range of physical systems, even though those systems may differ with respect to their microscopic details. We summarize some existing theoretical descriptions of self-assembly pathways and highlight areas-notably, the description of self-assembly pathways that occur far from equilibrium-that are likely to become increasingly important.
C1 [Whitelam, Stephen] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
   [Jack, Robert L.] Univ Bath, Dept Phys, Bath BA2 7AY, Avon, England.
RP Whitelam, S (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
EM swhitelam@lbl.gov; r.jack@bath.ac.uk
RI Jack, Robert/M-4096-2014; Foundry, Molecular/G-9968-2014
NR 153
TC 30
Z9 30
U1 11
U2 77
PU ANNUAL REVIEWS
PI PALO ALTO
PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA
SN 0066-426X
BN 978-0-8243-1066-0
J9 ANNU REV PHYS CHEM
JI Annu. Rev. Phys. Chem.
PY 2015
VL 66
BP 143
EP 163
DI 10.1146/annurev-physchem-040214-121215
PG 21
WC Chemistry, Physical
SC Chemistry
GA BC4BN
UT WOS:000352259800007
PM 25493714
ER

PT S
AU Wang, HF
   Velarde, L
   Gan, W
   Fu, L
AF Wang, Hong-Fei
   Velarde, Luis
   Gan, Wei
   Fu, Li
BE Johnson, MA
   Martinez, TJ
TI Quantitative Sum-Frequency Generation Vibrational Spectroscopy of
   Molecular Surfaces and Interfaces: Lineshape, Polarization, and
   Orientation
SO ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 66
SE Annual Review of Physical Chemistry
LA English
DT Review; Book Chapter
DE nonlinear susceptibilities; molecular polarizability; Euler
   transformation; interference; Fresnel factor; local field factor
ID OPTICAL 2ND-HARMONIC GENERATION; AIR-WATER-INTERFACE; CH STRETCHING
   MODES; LIQUID INTERFACES; NONLINEAR OPTICS; MULTIPOLAR CONTRIBUTIONS;
   ISOTROPIC FLUIDS; CHIRAL LIQUIDS; SFG-VS; CATALYTIC-REACTIONS
AB Sum-frequency generation vibrational spectroscopy (SFG-VS) can provide detailed information and understanding of the molecular composition, interactions, and orientational and conformational structure of surfaces and interfaces through quantitative measurement and analysis. In this review, we present the current status of and discuss important recent developments in the measurement of intrinsic SFG spectral lineshapes and formulations for polarization measurements and orientational analysis of SFG-VS spectra. The focus of this review is to present a coherent description of SFG-VS and discuss the main concepts and issues that can help advance this technique as a quantitative analytical research tool for revealing the chemistry and physics of complex molecular surfaces and interfaces.
C1 [Wang, Hong-Fei; Fu, Li] Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, Richland, WA 99352 USA.
   [Velarde, Luis] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA.
   [Gan, Wei] Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Urumqi 830011, Xinjiang, Peoples R China.
RP Wang, HF (reprint author), Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, Richland, WA 99352 USA.
EM hongfei.wang@pnnl.gov
RI Wang, Hongfei/B-1263-2010; Velarde, Luis/D-4929-2011
OI Wang, Hongfei/0000-0001-8238-1641; Velarde, Luis/0000-0001-6329-3486
NR 148
TC 42
Z9 43
U1 21
U2 95
PU ANNUAL REVIEWS
PI PALO ALTO
PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA
SN 0066-426X
BN 978-0-8243-1066-0
J9 ANNU REV PHYS CHEM
JI Annu. Rev. Phys. Chem.
PY 2015
VL 66
BP 189
EP 216
DI 10.1146/annurev-physchem-040214-121322
PG 28
WC Chemistry, Physical
SC Chemistry
GA BC4BN
UT WOS:000352259800009
PM 25493712
ER

PT S
AU Zhugayevych, A
   Tretiak, S
AF Zhugayevych, Andriy
   Tretiak, Sergei
BE Johnson, MA
   Martinez, TJ
TI Theoretical Description of Structural and Electronic Properties of
   Organic Photovoltaic Materials
SO ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 66
SE Annual Review of Physical Chemistry
LA English
DT Review; Book Chapter
DE organic solar cell; polarons in organic semiconductors; exciton and
   charge carrier transport; power conversion efficiency
ID HETEROJUNCTION SOLAR-CELLS; 25TH ANNIVERSARY ARTICLE; DENSITY-FUNCTIONAL
   THEORY; EXCITON DIFFUSION LENGTH; CHARGE-TRANSPORT; CONJUGATED POLYMERS;
   MOLECULAR-DYNAMICS; AB-INITIO; SEMICONDUCTING POLYMERS; CONDUCTING
   POLYMERS
AB We review recent progress in the modeling of organic solar cells and photovoltaic materials, as well as discuss the underlying theoretical methods with an emphasis on dynamical electronic processes occurring in organic semiconductors. The key feature of the latter is a strong electron-phonon interaction, making the evolution of electronic and structural degrees of freedom inseparable. We discuss commonly used approaches for first-principles modeling of this evolution, focusing on a multiscale framework based on the Holstein-Peierls Hamiltonian solved via polaron transformation. A challenge for both theoretical and experimental investigations of organic solar cells is the complex multiscale morphology of these devices. Nevertheless, predictive modeling of photovoltaic materials and devices is attainable and is rapidly developing, as reviewed here.
C1 [Zhugayevych, Andriy; Tretiak, Sergei] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
   [Zhugayevych, Andriy] Skolkovo Inst Sci & Technol, Moscow 143025, Russia.
RP Zhugayevych, A (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
EM serg@lanl.gov
RI Tretiak, Sergei/B-5556-2009
OI Tretiak, Sergei/0000-0001-5547-3647
NR 215
TC 18
Z9 18
U1 14
U2 107
PU ANNUAL REVIEWS
PI PALO ALTO
PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA
SN 0066-426X
BN 978-0-8243-1066-0
J9 ANNU REV PHYS CHEM
JI Annu. Rev. Phys. Chem.
PY 2015
VL 66
BP 305
EP +
DI 10.1146/annurev-physchem-040214-121440
PG 39
WC Chemistry, Physical
SC Chemistry
GA BC4BN
UT WOS:000352259800014
PM 25580623
ER

PT J
AU Yanez-Serrano, AM
   Nolscher, AC
   Williams, J
   Wolff, S
   Alves, E
   Martins, GA
   Bourtsoukidis, E
   Brito, J
   Jardine, K
   Artaxo, P
   Kesselmeier, J
AF Yanez-Serrano, A. M.
   Noelscher, A. C.
   Williams, J.
   Wolff, S.
   Alves, E.
   Martins, G. A.
   Bourtsoukidis, E.
   Brito, J.
   Jardine, K.
   Artaxo, P.
   Kesselmeier, J.
TI Diel and seasonal changes of biogenic volatile organic compounds within
   and above an Amazonian rainforest
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID REACTION-MASS-SPECTROMETRY; SOUTHEASTERN UNITED-STATES; METHYL VINYL
   KETONE; PINUS-SYLVESTRIS L.; PTR-MS MEASUREMENTS; TROPICAL FOREST;
   COMPOUNDS VOC; ATMOSPHERIC CHEMISTRY; BOUNDARY-LAYER; NONMETHANE
   HYDROCARBONS
AB The Amazonian rainforest is a large tropical ecosystem, which is one of the last pristine continental terrains. This ecosystem is ideally located for the study of diel and seasonal behaviour of biogenic volatile organic compounds (BVOCs) in the absence of local human interference. In this study, we report the first atmospheric BVOC measurements at the Amazonian Tall Tower Observatory (ATTO) site, located in central Amazonia. A quadrupole proton-transfer-reaction mass spectrometer (PTR-MS), with seven ambient air inlets, positioned from near ground to about 80 m (0.05, 0.5, 4, 24, 38, 53 and 79 m above the forest floor), was deployed for BVOC monitoring. We report diel and seasonal (February-March 2013 as wet season and September 2013 as dry season) ambient mixing ratios for isoprene, monoterpenes, isoprene oxidation products, acetaldehyde, acetone, methyl ethyl ketone (MEK), methanol and acetonitrile. Clear diel and seasonal patterns were observed for all compounds. In general, lower mixing ratios were observed during night, while maximum mixing ratios were observed during the wet season (February-March 2013), with the peak in solar irradiation at 12:00 LT (local time) and during the dry season (September 2013) with the peak in temperature at 16:00 LT. Isoprene and monoterpene mixing ratios were the highest within the canopy with a median of 7.6 and 1 ppb, respectively (interquartile range (IQR) of 6.1 and 0.38 ppb) during the dry season (at 24 m, from 12:00 to 15:00 LT). The increased contribution of oxygenated volatile organic compounds (OVOCs) above the canopy indicated a transition from dominating forest emissions during the wet season (when mixing ratios were higher than within the canopy), to a blend of biogenic emission, photochemical production and advection during the dry season when mixing ratios were higher above the canopy. Our observations suggest strong seasonal interactions between environmental (insolation, temperature) and biological (phenology) drivers of leaf BVOC emissions and atmospheric chemistry. Considerable differences in the magnitude of BVOC mixing ratios, as compared to other reports of Amazonian BVOC, demonstrate the need for long-term observations at different sites and more standardized measurement procedures, in order to better characterize the natural exchange of BVOCs between the Amazonian rainforest and the atmosphere.
C1 [Yanez-Serrano, A. M.; Wolff, S.; Kesselmeier, J.] Max Planck Inst Chem, Biogeochem Dept, D-55020 Mainz, Germany.
   [Noelscher, A. C.; Williams, J.; Bourtsoukidis, E.] Max Planck Inst Chem, Atmospher Chem Dept, D-55020 Mainz, Germany.
   [Yanez-Serrano, A. M.; Wolff, S.; Alves, E.; Martins, G. A.; Jardine, K.] INPA, BR-69083000 Manaus, Amazonas, Brazil.
   [Brito, J.; Artaxo, P.] Univ Fed Sao Paulo, Inst Fis, BR-05508900 Sao Paulo, SP, Brazil.
   [Jardine, K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
RP Yanez-Serrano, AM (reprint author), Max Planck Inst Chem, Biogeochem Dept, POB 3060, D-55020 Mainz, Germany.
EM ayanezserrano@mpic.de
RI Brito, Joel/B-6181-2013; Kesselmeier, Jurgen/E-2389-2016; Artaxo,
   Paulo/E-8874-2010; Jardine, Kolby/N-2802-2013; 
OI Brito, Joel/0000-0002-4420-9442; Kesselmeier,
   Jurgen/0000-0002-4446-534X; Artaxo, Paulo/0000-0001-7754-3036; Jardine,
   Kolby/0000-0001-8491-9310; YANEZ SERRANO, ANA MARIA/0000-0001-6408-5961
FU Max Planck Society; Instituto Nacional de Pesquisas da Amazonia; ATTO
   project (German Federal Ministry of Education and Research); ATTO
   project (BMBF) [01LB1001A]; ATTO project (Brazilian Ministerio da
   Ciencia, Tecnologia e Inovacao FINEP/MCTI) [01.11.01248.00]; UEA;
   FAPEAM; LBA/INPA; SDS/CEUC/RDS-Uatuma
FX We thank the Max Planck Society and the Instituto Nacional de Pesquisas
   da Amazonia for continuous support. Furthermore, we acknowledge the
   support by the ATTO project (German Federal Ministry of Education and
   Research, BMBF funds 01LB1001A; Brazilian Ministerio da Ciencia,
   Tecnologia e Inovacao FINEP/MCTI contract 01.11.01248.00); UEA and
   FAPEAM, LBA/INPA and SDS/CEUC/RDS-Uatuma. We would like to especially
   thank all the people involved in the logistical support of the ATTO
   project, in particular Reiner Ditz and Hermes Braga Xavier. We
   acknowledge the Micrometeorological group of the INPA/LBA for their
   collaboration concerning the meteorological parameters, with special
   thanks to Marta Sa, Antonio Huxley and Leonardo Oliveira. We are
   grateful to Tracey W. Andreae for help with the manuscript, Guenther
   Schebeske for the GC-FID analysis and Nina Knothe for logistical help.
   We would also like to thank Thomas Klupfel for all the great support
   provided with the PTR-MS operation in the laboratory as well as in the
   field. Lastly, we would like to acknowledge the referees of this
   manuscript for the extensive contributions and suggestions which helped
   to improve this study.
NR 114
TC 9
Z9 9
U1 6
U2 42
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 6
BP 3359
EP 3378
DI 10.5194/acp-15-3359-2015
PG 20
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CE9IN
UT WOS:000352157600024
ER

PT J
AU Boda, D
   Leaf, G
   Fonseca, J
   Eisenberg, B
AF Boda, D.
   Leaf, G.
   Fonseca, J.
   Eisenberg, B.
TI Energetics of ion competition in the DEKA selectivity filter of neuronal
   sodium channels
SO CONDENSED MATTER PHYSICS
LA English
DT Article
DE Monte Carlo; primitive model electrolytes; ion channel; selectivity
ID MONTE-CARLO SIMULATIONS; EPITHELIAL NA+ CHANNEL; MODEL CALCIUM-CHANNEL;
   PERFUSED GIANT AXONS; BROWNIAN DYNAMICS; MYELINATED NERVE; ORGANIC
   CATIONS; FROG-MUSCLE; SIDE-CHAINS; PORE
AB The energetics of ionic selectivity in the neuronal sodium channels is studied. A simple model constructed for the selectivity filter of the channel is used. The selectivity filter of this channel type contains aspartate (D), glutamate (E), lysine (K), and alanine (A) residues (the DEKA locus). We use Grand Canonical Monte Carlo simulations to compute equilibrium binding selectivity in the selectivity filter and to obtain various terms of the excess chemical potential from a particle insertion procedure based on Widom's method. We show that K+ ions in competition with Na+ are efficiently excluded from the selectivity filter due to entropic hard sphere exclusion. The dielectric constant of protein has no effect on this selectivity. Ca2+ ions, on the other hand, are excluded from the filter due to a free energetic penalty which is enhanced by the low dielectric constant of protein.
C1 [Boda, D.] Univ Pannonia, Dept Phys Chem, H-8201 Veszprem, Hungary.
   [Leaf, G.] Argonne Natl Lab, Math & Comp Sci Div, Argonne, IL 60439 USA.
   [Fonseca, J.] Purdue Univ, Network Computat Nanotechnol, W Lafayette, IN 47907 USA.
   [Eisenberg, B.] Rush Univ, Med Ctr, Dept Mol Biophys & Physiol, Chicago, IL 60612 USA.
RP Boda, D (reprint author), Univ Pannonia, Dept Phys Chem, POB 158, H-8201 Veszprem, Hungary.
EM boda@almos.vein.hu
FU Hungarian National Research Fund in the framework of ERA Chemistry [OTKA
   NN113527];  [TAMOP-4.2.2/A-11/1/KONV-2012-0071]; 
   [TAMOP-4.1.1/C-12/1/KONV-2012-0017]
FX We gratefully acknowledge the computing resources provided on Blues
   and/or Fusion, high-performance computing cluster operated by the
   Laboratory Computing Resource Center at Argonne National Laboratory. We
   acknowledge the support of the Hungarian National Research Fund (OTKA
   NN113527) in the framework of ERA Chemistry. Present publication was
   realized with the support of the projects
   TAMOP-4.2.2/A-11/1/KONV-2012-0071 and TAMOP-4.1.1/C-12/1/KONV-2012-0017.
NR 75
TC 2
Z9 2
U1 0
U2 10
PU INST CONDENSED MATTER PHYSICS NATL ACAD SCIENCES UKRAINE
PI LVIV
PA 1 SVIENTSITSKII STR, LVIV, 79011, UKRAINE
SN 1607-324X
EI 2224-9079
J9 CONDENS MATTER PHYS
JI Condens. Matter Phys.
PY 2015
VL 18
IS 1
AR 13601
DI 10.5488/CMP.18.13601
PG 14
WC Physics, Condensed Matter
SC Physics
GA CF6NI
UT WOS:000352673000008
ER

PT J
AU Mamun, MA
   Baumgart, H
   Elmustafa, AA
AF Mamun, M. A.
   Baumgart, H.
   Elmustafa, A. A.
TI ALD Zirconium Oxide (ZrO2) Thin Films Mechanical/Structural Properties
   for High-Tech Applications
SO ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY
LA English
DT Article
ID CRYSTALLINE SILICON; DEPOSITION; SUBSTRATE
AB The nanomechanical and structural properties of atomic layer deposition (ALD) zirconium oxide (ZrO2) films of varying thickness deposited on p-type Si (100) substrates with 200, 300, and 500, ALD deposition cycles were investigated. The 300 ALD deposition cycles ZrO2 films were further annealed at 600 degrees C. The nanomechanical properties of the films were tested using nanoindentation and the surface morphology was investigated using AFM. The structural and surface properties were explored using field emission scanning electron microscopy (FE-SEM) and atomic force microscopy (AFM). We discuss the influence of the deposition technique on the structure and properties of the ZrO2 films resulting from ALD synthesis. The nanoindentation results indicate that the films become consistently softer as the number of ALD deposition cycles increase and the film grows thicker. Further annealing of the films at 600 degrees C slightly enhanced the hardness and fracture toughness of the films. The annealed ALD films depicted shorter radial cracks compared to the films under the same applied stress, which were not annealed in forming gas. (C) 2015 The Electrochemical Society. All rights reserved.
C1 [Mamun, M. A.; Elmustafa, A. A.] Old Dominion Univ, Dept Mech & Aerosp Engn, Norfolk, VA 23529 USA.
   [Mamun, M. A.; Baumgart, H.; Elmustafa, A. A.] Appl Res Ctr, Thomas Jefferson Lab, Newport News, VA 23606 USA.
   [Baumgart, H.] Old Dominion Univ, Dept Elect & Comp Engn, Norfolk, VA 23529 USA.
RP Mamun, MA (reprint author), Old Dominion Univ, Dept Mech & Aerosp Engn, Norfolk, VA 23529 USA.
EM aelmusta@odu.edu
NR 14
TC 1
Z9 1
U1 1
U2 16
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 2162-8769
J9 ECS J SOLID STATE SC
JI ECS J. Solid State Sci. Technol.
PY 2015
VL 4
IS 5
BP Q35
EP Q37
DI 10.1149/2.0051505jss
PG 3
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CF0HP
UT WOS:000352224200021
ER

PT J
AU Bailie, CD
   Christoforo, MG
   Mailoa, JP
   Bowring, AR
   Unger, EL
   Nguyen, WH
   Burschka, J
   Pellet, N
   Lee, JZ
   Gratzel, M
   Noufi, R
   Buonassisi, T
   Salleo, A
   McGehee, MD
AF Bailie, Colin D.
   Christoforo, M. Greyson
   Mailoa, Jonathan P.
   Bowring, Andrea R.
   Unger, Eva L.
   Nguyen, William H.
   Burschka, Julian
   Pellet, Norman
   Lee, Jungwoo Z.
   Graetzel, Michael
   Noufi, Rommel
   Buonassisi, Tonio
   Salleo, Alberto
   McGehee, Michael D.
TI Semi-transparent perovskite solar cells for tandems with silicon and
   CIGS
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Article
ID ORGANOMETAL HALIDE PEROVSKITES; EFFICIENCY; DEPOSITION; PHOTOVOLTAICS;
   TRANSMISSION; PERFORMANCE; ELECTRODES
AB A promising approach for upgrading the performance of an established low-bandgap solar technology without adding much cost is to deposit a high bandgap polycrystalline semiconductor on top to make a tandem solar cell. We use a transparent silver nanowire electrode on perovskite solar cells to achieve a semi-transparent device. We place the semi-transparent cell in a mechanically-stacked tandem configuration onto copper indium gallium diselenide (CIGS) and low-quality multicrystalline silicon (Si) to achieve solid-state polycrystalline tandem solar cells with a net improvement in efficiency over the bottom cell alone. This work paves the way for integrating perovskites into a low-cost and high-efficiency (>25%) tandem cell.
C1 [Bailie, Colin D.; Bowring, Andrea R.; Unger, Eva L.; Salleo, Alberto; McGehee, Michael D.] Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA.
   [Christoforo, M. Greyson] Stanford Univ, Dept Elect Engn, Stanford, CA 94305 USA.
   [Mailoa, Jonathan P.; Lee, Jungwoo Z.; Buonassisi, Tonio] MIT, Sch Engn, Cambridge, MA 02139 USA.
   [Nguyen, William H.] Stanford Univ, Dept Chem, Stanford, CA 94305 USA.
   [Burschka, Julian; Pellet, Norman; Graetzel, Michael] Ecole Polytech Fed Lausanne, Inst Sci & Ingn Chim, Lab Photon & Interfaces, CH-1015 Lausanne, Switzerland.
   [Noufi, Rommel] Natl Renewable Energy Lab, Golden, CO 80401 USA.
RP Bailie, CD (reprint author), Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA.
EM mmcgehee@stanford.edu
RI Bailie, Colin/K-8142-2013
OI Bailie, Colin/0000-0001-9203-2656
FU Department of Energy [DE-EE0004946]; Center for Advanced Molecular
   Photovoltaics by the King Abdullah University of Science and Technology
   (KAUST) [KUS-C1-015-21]; Global Climate and Energy Project (GCEP);
   National Science Foundation [ARI-0963061, ECS-0335765]; National
   Research Foundation Singapore through the Singapore MIT Alliance for
   Research and Technology's Low Energy Electronic Systems research
   program; Department of Defense (DoD) through the National Defense
   Science & Engineering Graduate Fellowship (NDSEG) Program
FX This work was primarily supported by the Department of Energy through
   the Bay Area Photovoltaic Consortium under Award Number DE-EE0004946.
   This material was also based on work supported by the Center for
   Advanced Molecular Photovoltaics under Award Number KUS-C1-015-21 by the
   King Abdullah University of Science and Technology (KAUST), and the
   Global Climate and Energy Project (GCEP). The nanowire electrode
   fabrication work was performed in part at the Stanford Nano-fabrication
   Facility's nSiL lab, which was funded by National Science Foundation
   award ARI-0963061. The muticrystalline silicon device fabrication was
   performed in part at the Harvard Center for Nanoscale Systems, which was
   funded by National Science Foundation award ECS-0335765. Jonathan P.
   Mailoa and Jungwoo Z. Lee were supported by the National Research
   Foundation Singapore through the Singapore MIT Alliance for Research and
   Technology's Low Energy Electronic Systems research program. A.E.
   Morishige and J. Hofstetter (MIT) are acknowledged for supplying and
   advice on preparing the silicon wafers. William H. Nguyen was supported
   by the Department of Defense (DoD) through the National Defense Science
   & Engineering Graduate Fellowship (NDSEG) Program. We thank Dmitry
   Poplavskyy and DuPont for their generous donation of mono-crystalline
   silicon solar cells. We acknowledge helpful feedback from an anonymous
   reviewer.
NR 37
TC 142
Z9 144
U1 67
U2 353
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 3
BP 956
EP 963
DI 10.1039/c4ee03322a
PG 8
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
   Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CF0ZZ
UT WOS:000352274600021
ER

PT J
AU Liu, M
   Rong, ZQ
   Malik, R
   Canepa, P
   Jain, A
   Ceder, G
   Persson, KA
AF Liu, Miao
   Rong, Ziqin
   Malik, Rahul
   Canepa, Pieremanuele
   Jain, Anubhav
   Ceder, Gerbrand
   Persson, Kristin A.
TI Spinel compounds as multivalent battery cathodes: a systematic
   evaluation based on ab initio calculations
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Article
ID GENERALIZED GRADIENT APPROXIMATION; RECHARGEABLE MAGNESIUM BATTERIES;
   SECONDARY LITHIUM BATTERIES; 1ST PRINCIPLES CALCULATIONS; POLYVALENT
   CATIONS; ENERGY-STORAGE; ION BATTERIES; MG BATTERIES; METAL-OXIDES;
   INTERCALATION
AB Batteries that shuttle multivalent ions such as Mg2+ and Ca2+ ions are promising candidates for achieving higher energy density than available with current Li-ion technology. Finding electrode materials that reversibly store and release these multivalent cations is considered a major challenge for enabling such multivalent battery technology. In this paper, we use recent advances in high-throughput first-principles calculations to systematically evaluate the performance of compounds with the spinel structure as multivalent intercalation cathode materials, spanning a matrix of five different intercalating ions and seven transition metal redox active cations. We estimate the insertion voltage, capacity, thermodynamic stability of charged and discharged states, as well as the intercalating ion mobility and use these properties to evaluate promising directions. Our calculations indicate that the Mn2O4 spinel phase based on Mg and Ca are feasible cathode materials. In general, we find that multivalent cathodes exhibit lower voltages compared to Li cathodes; the voltages of Ca spinels are similar to 0.2 V higher than those of Mg compounds (versus their corresponding metals), and the voltages of Mg compounds are similar to 1.4 V higher than Zn compounds; consequently, Ca and Mg spinels exhibit the highest energy densities amongst all the multivalent cation species. The activation barrier for the Al3+ ion migration in the Mn2O4 spinel is very high (similar to 1400 meV for Al3+ in the dilute limit); thus, the use of an Al based Mn spinel intercalation cathode is unlikely. Amongst the choice of transition metals, Mn-based spinel structures rank highest when balancing all the considered properties.
C1 [Liu, Miao; Jain, Anubhav; Persson, Kristin A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
   [Rong, Ziqin; Malik, Rahul; Canepa, Pieremanuele; Ceder, Gerbrand] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA.
RP Liu, M (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
EM kapersson@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
FU Joint Center for Energy Storage Research (JCESR), an Energy Innovation
   Hub - U.S. Department of Energy, Office of Science, Basic Energy
   Sciences; Assistant Secretary for Energy Efficiency and Renewable Energy
   [DEAC02-05CH11231]; BES DOE Grant [EDCBEE]
FX This work was intellectually led and fully supported by of the Joint
   Center for Energy Storage Research (JCESR), an Energy Innovation Hub
   funded by the U.S. Department of Energy, Office of Science, Basic Energy
   Sciences. Work at the Lawrence Berkeley National Laboratory was
   supported by the Assistant Secretary for Energy Efficiency and Renewable
   Energy, under Contract no. DEAC02-05CH11231. We also thank the National
   Energy Research Scientific Computing Center (NERSC) for providing
   computing resources. The Materials Project (BES DOE Grant no. EDCBEE) is
   acknowledged for infrastructure and algorithmic support.
NR 69
TC 47
Z9 47
U1 37
U2 174
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 3
BP 964
EP 974
DI 10.1039/c4ee03389b
PG 11
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
   Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CF0ZZ
UT WOS:000352274600022
ER

PT J
AU Yan, J
   Gorai, P
   Ortiz, B
   Miller, S
   Barnett, SA
   Mason, T
   Stevanovic, V
   Toberer, ES
AF Yan, Jun
   Gorai, Prashun
   Ortiz, Brenden
   Miller, Sam
   Barnett, Scott A.
   Mason, Thomas
   Stevanovic, Vladan
   Toberer, Eric S.
TI Material descriptors for predicting thermoelectric performance
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Article
ID METAL-INSULATOR-TRANSITION; THERMAL-CONDUCTIVITY; TRANSPORT-PROPERTIES;
   ENERGY-CONVERSION; ZINTL COMPOUND; EFFICIENCY; BAND; CRYSTALS; OXIDE;
   PBTE
AB In the context of materials design and high-throughput computational searches for new thermoelectric materials, the need to compute electron and phonon transport properties renders direct assessment of the thermoelectric figure of merit (zT) for large numbers of compounds untenable. Here we develop a semi-empirical approach rooted in first-principles calculations that allows relatively simple computational assessment of the intrinsic bulk material properties which govern zT. These include carrier mobility, effective mass, and lattice thermal conductivity, which combine to form a semi-empirical metric (descriptor) termed beta(SE). We assess the predictive power of beta(SE) against a range of known thermoelectric materials, as well as demonstrate its use in high-throughput screening for promising candidate materials.
C1 [Yan, Jun; Gorai, Prashun; Ortiz, Brenden; Stevanovic, Vladan; Toberer, Eric S.] Colorado Sch Mines, Golden, CO 80401 USA.
   [Gorai, Prashun; Stevanovic, Vladan; Toberer, Eric S.] Natl Renewable Energy Lab, Golden, CO USA.
   [Miller, Sam; Barnett, Scott A.; Mason, Thomas] Northwestern Univ, Evanston, IL USA.
RP Yan, J (reprint author), Colorado Sch Mines, Golden, CO 80401 USA.
EM etoberer@mines.edu
RI Barnett, Scott/B-7502-2009; Mason, Thomas/B-7528-2009
FU NSF DMR program [1334713, 1333335]
FX We acknowledge support from the NSF DMR program, grant no. 1334713 and
   1333335. The use of NREL's computing resources is gratefully
   acknowledged.
NR 102
TC 37
Z9 37
U1 20
U2 93
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 3
BP 983
EP 994
DI 10.1039/c4ee03157a
PG 12
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
   Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CF0ZZ
UT WOS:000352274600024
ER

PT J
AU Wang, HL
   Turner, JA
AF Wang, Heli
   Turner, John A.
TI Photoelectrochemical reduction of nitrates at the illuminated p-GaInP2
   photoelectrode (vol 6, pg 1802, 2013)
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Correction
C1 [Wang, Heli; Turner, John A.] Natl Renewable Energy Lab, Golden, CO 80401 USA.
RP Wang, HL (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA.
EM heli.wang@nrel.gov
NR 1
TC 0
Z9 0
U1 4
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 3
BP 1046
EP 1046
DI 10.1039/c5ee90006a
PG 1
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
   Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CF0ZZ
UT WOS:000352274600031
ER

PT J
AU Wang, JJ
   Sun, XL
AF Wang, Jiajun
   Sun, Xueliang
TI Olivine LiFePO4: the remaining challenges for future energy storage
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Review
ID LITHIUM-ION BATTERIES; HIGH-PERFORMANCE CATHODE; ENHANCED
   ELECTROCHEMICAL PERFORMANCE; HYDROTHERMALLY SYNTHESIZED LIFEPO4;
   POLYMERIZATION RESTRICTION METHOD; SOLID-SOLUTION PHASES; MELT CASTING
   LIFEPO4; X-RAY MICROSCOPY; LI-ION; SODIUM-ION
AB Rechargeable batteries can effectively store electrical energy as chemical energy, and release it when needed, providing a good choice for applications in electric vehicles (EVs). Naturally, safety concerns are the key issue for the application of battery technology in EVs. Olivine LiFePO4 is considered to be the most promising cathode material for lithium-ion batteries due to its environmental friendliness, high cycling performance and safety characteristics. Some important breakthroughs in recent years have allowed its successful commercialization. However, in spite of its success, the commercial application of LiFePO4 batteries in EVs is still hindered by some technological obstacles. Herein, we provide an update on our previous review, and overview the most significant advances in the remaining challenges for this promising battery material. New research directions and future trends have also been discussed.
C1 [Wang, Jiajun; Sun, Xueliang] Univ Western Ontario, Dept Mech & Mat Engn, London, ON N6A 5B9, Canada.
RP Wang, JJ (reprint author), Brookhaven Natl Lab, Natl Synchrotron Light Source 2, Upton, NY 11973 USA.
EM xsun@eng.uwo.ca
RI Sun, Xueliang/C-7257-2012; wang, jiajun/H-3315-2012; wang,
   jiajun/H-5683-2016
FU Nature Sciences and Engineering Research Council of Canada (NSERC);
   Canada Research Chair (CRC) Program; Canada Foundation for Innovation
   (CFI); Ontario Research Fund (ORF); Canada Light Source (CLS) at
   University of Saskatchewan; Canadian Centre for Electron Microscopy
   (CCEM) at McMaster University; University of Western Ontario
FX This work was supported by Nature Sciences and Engineering Research
   Council of Canada (NSERC), Canada Research Chair (CRC) Program, Canada
   Foundation for Innovation (CFI), Ontario Research Fund (ORF), the Canada
   Light Source (CLS) at University of Saskatchewan, the Canadian Centre
   for Electron Microscopy (CCEM) at McMaster University, and University of
   Western Ontario. We gratefully acknowledge Craig Langford and Kaixi Wang
   for their help in the discussion and English polishing for this paper.
NR 249
TC 62
Z9 62
U1 61
U2 336
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 4
BP 1110
EP 1138
DI 10.1039/c4ee04016c
PG 29
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
   Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CF1AI
UT WOS:000352275500003
ER

PT J
AU Simon, CM
   Kim, J
   Gomez-Gualdron, DA
   Camp, JS
   Chung, YG
   Martin, RL
   Mercado, R
   Deem, MW
   Gunter, D
   Haranczyk, M
   Sholl, DS
   Snurr, RQ
   Smit, B
AF Simon, Cory M.
   Kim, Jihan
   Gomez-Gualdron, Diego A.
   Camp, Jeffrey S.
   Chung, Yongchul G.
   Martin, Richard L.
   Mercado, Rocio
   Deem, Michael W.
   Gunter, Dan
   Haranczyk, Maciej
   Sholl, David S.
   Snurr, Randall Q.
   Smit, Berend
TI The materials genome in action: identifying the performance limits for
   methane storage
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Article
ID METAL-ORGANIC FRAMEWORKS; NATURAL-GAS STORAGE; NANOPOROUS MATERIALS;
   POROUS MATERIALS; BUILDING UNITS; CARBON-CAPTURE; FORCE-FIELD;
   SIMULATIONS; SEPARATIONS; CHALLENGES
AB Analogous to the way the Human Genome Project advanced an array of biological sciences by mapping the human genome, the Materials Genome Initiative aims to enhance our understanding of the fundamentals of materials science by providing the information we need to accelerate the development of new materials. This approach is particularly applicable to recently developed classes of nanoporous materials, such as metal-organic frameworks (MOFs), which are synthesized from a limited set of molecular building blocks that can be combined to generate a very large number of different structures. In this Perspective, we illustrate how a materials genome approach can be used to search for high-performance adsorbent materials to store natural gas in a vehicular fuel tank. Drawing upon recent reports of large databases of existing and predicted nanoporous materials generated in silico, we have collected and compared on a consistent basis the methane uptake in over 650 000 materials based on the results of molecular simulation. The data that we have collected provide candidate structures for synthesis, reveal relationships between structural characteristics and performance, and suggest that it may be difficult to reach the current Advanced Research Project Agency-Energy (ARPA-E) target for natural gas storage.
C1 [Simon, Cory M.; Smit, Berend] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA.
   [Kim, Jihan] Korea Adv Inst Sci & Technol, Dept Chem & Biomol Engn, Taejon 305701, South Korea.
   [Gomez-Gualdron, Diego A.; Chung, Yongchul G.; Snurr, Randall Q.] Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA.
   [Camp, Jeffrey S.; Sholl, David S.] Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA.
   [Martin, Richard L.; Gunter, Dan; Haranczyk, Maciej] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA.
   [Mercado, Rocio; Smit, Berend] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
   [Deem, Michael W.] Rice Univ, Dept Bioengn, Houston, TX 77005 USA.
   [Deem, Michael W.] Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA.
   [Smit, Berend] EPFL, Inst Sci & Ingn Chim Valais, Lab Mol Simulat, CH-1950 Sion, Switzerland.
   [Martin, Richard L.] IBM Almaden Res Ctr, Watson Grp, San Jose, CA 95120 USA.
RP Snurr, RQ (reprint author), Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA.
EM snurr@northwestern.edu; Berend-Smit@berkeley.edu
RI Smit, Berend/B-7580-2009; Snurr, Randall/B-6699-2009; Chung,
   Yongchul/G-7017-2015; Haranczyk, Maciej/A-6380-2014; Kim,
   Jihan/H-8002-2013; Deem, Michael/P-3595-2014; 
OI Smit, Berend/0000-0003-4653-8562; Chung, Yongchul/0000-0002-7756-0589;
   Haranczyk, Maciej/0000-0001-7146-9568; Deem,
   Michael/0000-0002-4298-3450; Simon, Cory/0000-0002-8181-9178
FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of
   Chemical Sciences, Geosciences and Biosciences [DE-FG02-12ER16362]
FX The research was supported by the U.S. Department of Energy, Office of
   Basic Energy Sciences, Division of Chemical Sciences, Geosciences and
   Biosciences under Award DE-FG02-12ER16362.
NR 57
TC 49
Z9 50
U1 21
U2 103
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 4
BP 1190
EP 1199
DI 10.1039/c4ee03515a
PG 10
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
   Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CF1AI
UT WOS:000352275500006
ER

PT J
AU Guo, SH
   Yu, HJ
   Liu, P
   Ren, Y
   Zhang, T
   Chen, MW
   Ishida, M
   Zhou, HS
AF Guo, Shaohua
   Yu, Haijun
   Liu, Pan
   Ren, Yang
   Zhang, Tao
   Chen, Mingwei
   Ishida, Masayoshi
   Zhou, Haoshen
TI High-performance symmetric sodium-ion batteries using a new, bipolar
   O3-type material, Na0.8Ni0.4Ti0.6O2
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Article
ID ENERGY-STORAGE; ELECTROCHEMICAL PROPERTIES; LONG-LIFE; REVERSIBLE
   ELECTRODE; POSITIVE ELECTRODE; LITHIUM BATTERIES; SOLID-ELECTROLYTE;
   CATHODE MATERIALS; CYCLE LIFE; NA
AB Based on low-cost and rich resources, sodium-ion batteries have been regarded as a promising candidate for next-generation energy storage batteries in the large-scale energy applications of renewable energy and smart grids. However, there are some critical drawbacks limiting its application, such as safety and stability problems. In this work, a stable symmetric sodium-ion battery based on the bipolar, active O3-type material, Na0.8Ni0.4Ti0.6O2, is developed. This bipolar material shows a typical O3-type layered structure, containing two electrochemically active transition metals with redox couples of Ni4+/Ni2+ and Ti4+/Ti3+, respectively. This Na0.8Ni0.4Ti0.6O2-based symmetric cell exhibits a high average voltage of 2.8 V, a reversible discharge capacity of 85 mA h g(-1), 75% capacity retention after 150 cycles and good rate capability. This full symmetric cell will greatly contribute to the development of room-temperature sodium-ion batteries with a view towards safety, low cost and long life, and it will stimulate further research on symmetric cells using the same active materials as both cathode and anode.
C1 [Guo, Shaohua; Yu, Haijun; Zhang, Tao; Zhou, Haoshen] Natl Inst Adv Ind Sci & Technol, Energy Technol Res Inst, Tsukuba, Ibaraki, Japan.
   [Guo, Shaohua; Ishida, Masayoshi; Zhou, Haoshen] Univ Tsukuba, Grad Sch Syst & Informat Engn, Tsukuba, Ibaraki 3058573, Japan.
   [Liu, Pan; Chen, Mingwei] Tohoku Univ, WPI Adv Inst Mat Res, Sendai, Miyagi 9808577, Japan.
   [Ren, Yang] Argonne Natl Lab, Argonne, IL 60439 USA.
   [Zhou, Haoshen] Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China.
   [Zhou, Haoshen] Nanjing Univ, Dept Energy Sci & Engn, Nanjing 210093, Jiangsu, Peoples R China.
RP Yu, HJ (reprint author), Natl Inst Adv Ind Sci & Technol, Energy Technol Res Inst, Tsukuba, Ibaraki, Japan.
EM haijun-yu@aist.go.jp; hs.zhou@aist.go.jp
RI Chen, Mingwei/A-4855-2010; Liu, Pan/H-5469-2012; Yu, Haijun/J-4981-2014;
   郭, 少华/R-8504-2016
OI Chen, Mingwei/0000-0002-2850-8872; Liu, Pan/0000-0002-4063-9605; Yu,
   Haijun/0000-0003-0204-9943; 郭, 少华/0000-0003-0818-8354
FU CSC (China Scholarship Council); World-leading Innovative R&D on Science
   and Technology; U. S. Department of Energy, Office of Science, Office of
   Basic Energy Sciences [DE-AC02-06CH11357]
FX S. H. Guo is grateful for the financial support of the CSC (China
   Scholarship Council) scholarship. This work was supported by the
   Innovative Basic Research toward Creation of High-performance Battery in
   Funding Program for World-leading Innovative R&D on Science and
   Technology. Use of the Advanced Photon Source at Argonne National
   Laboratory was supported by the U. S. Department of Energy, Office of
   Science, Office of Basic Energy Sciences, (DE-AC02-06CH11357).
NR 61
TC 41
Z9 41
U1 28
U2 118
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 4
BP 1237
EP 1244
DI 10.1039/c4ee03361b
PG 8
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
   Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CF1AI
UT WOS:000352275500011
ER

PT J
AU Fang, Y
   Liu, C
   Leung, LR
AF Fang, Y.
   Liu, C.
   Leung, L. R.
TI Accelerating the spin-up of the coupled carbon and nitrogen cycle model
   in CLM4
SO GEOSCIENTIFIC MODEL DEVELOPMENT
LA English
DT Article
ID LEAF-AREA INDEX; STEADY-STATE; LAND MODEL; SOIL BIOGEOCHEMISTRY; USE
   EFFICIENCY; ENERGY FLUXES; WATER-VAPOR; ECOSYSTEM; FOREST; DIOXIDE
AB The commonly adopted biogeochemistry spin-up process in an Earth system model (ESM) is to run the model for hundreds to thousands of years subject to periodic atmospheric forcing to reach dynamic steady state of the carbon-nitrogen (CN) models. A variety of approaches have been proposed to reduce the computation time of the spin-up process. Significant improvement in computational efficiency has been made recently. However, a long simulation time is still required to reach the common convergence criteria of the coupled carbon-nitrogen model. A gradient projection method was proposed and used to further reduce the computation time after examining the trend of the dominant carbon pools. The Community Land Model version 4 (CLM4) with a carbon and nitrogen component was used in this study. From point-scale simulations, we found that the method can reduce the computation time by 20-69% compared to one of the fastest approaches in the literature. We also found that the cyclic stability of total carbon for some cases differs from that of the periodic atmospheric forcing, and some cases even showed instability. Close examination showed that one case has a carbon periodicity much longer than that of the atmospheric forcing due to the annual fire disturbance that is longer than half a year. The rest was caused by the instability of water table calculation in the hydrology model of CLM4. The instability issue is resolved after we replaced the hydrology scheme in CLM4 with a flow model for variably saturated porous media.
C1 [Fang, Y.] Pacific NW Natl Lab, Hydrol Grp, Energy & Environm Directorate, Richland, WA 99352 USA.
   [Liu, C.] Pacific NW Natl Lab, Geochem Grp, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA.
   [Leung, L. R.] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA.
RP Fang, Y (reprint author), Pacific NW Natl Lab, Hydrol Grp, Energy & Environm Directorate, Richland, WA 99352 USA.
EM yilin.fang@pnnl.gov
RI Liu, Chongxuan/C-5580-2009; Fang, Yilin/J-5137-2015
FU Pacific Northwest National Laboratory's Laboratory Directed Research and
   Development Program; US Department of Energy [DE-AC05-76RL01830]
FX This research has been accomplished through funding support from Pacific
   Northwest National Laboratory's Laboratory Directed Research and
   Development Program. We thank the North American Carbon Program
   Site-Level Interim Synthesis team, the Large Scale Biosphere-Atmosphere
   Experiment in Amazonia Model Intercomparison Project team, and the site
   investigators for collecting, organizing, and distributing the data
   required for this analysis. We thank the anonymous referee and Yiqi Luo
   for comments that improved the manuscript. A portion of this research
   was performed using PNNL Institutional Computing at Pacific Northwest
   National Laboratory. PNNL is operated by Battelle for the US Department
   of Energy under contract DE-AC05-76RL01830.
NR 48
TC 0
Z9 0
U1 2
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 3
BP 781
EP 789
DI 10.5194/gmd-8-781-2015
PG 9
WC Geosciences, Multidisciplinary
SC Geology
GA CE9JM
UT WOS:000352160200016
ER

PT J
AU Lebassi-Habtezion, B
   Caldwell, PM
AF Lebassi-Habtezion, B.
   Caldwell, P. M.
TI Aerosol specification in single-column Community Atmosphere Model
   version 5
SO GEOSCIENTIFIC MODEL DEVELOPMENT
LA English
DT Article
ID SOUTHEAST PACIFIC STRATOCUMULUS; SHALLOW CUMULUS CONVECTION; MARINE
   STRATOCUMULUS; CLIMATE SIMULATIONS; EFFECTIVE RADIUS; BOUNDARY-LAYER;
   CLOUD; PARAMETERIZATION; SENSITIVITY; RADIATION
AB Single-column model (SCM) capability is an important tool for general circulation model development. In this study, the SCM mode of version 5 of the Community Atmosphere Model (CAM5) is shown to handle aerosol initialization and advection improperly, resulting in aerosol, cloud-droplet, and ice crystal concentrations which are typically much lower than observed or simulated by CAM5 in global mode. This deficiency has a major impact on stratiform cloud simulations but has little impact on convective case studies because aerosol is currently not used by CAM5 convective schemes and convective cases are typically longer in duration (so initialization is less important). By imposing fixed aerosol or cloud-droplet and crystal number concentrations, the aerosol issues described above can be avoided. Sensitivity studies using these idealizations suggest that the Meyers et al. (1992) ice nucleation scheme prevents mixed-phase cloud from existing by producing too many ice crystals. Microphysics is shown to strongly deplete cloud water in stratiform cases, indicating problems with sequential splitting in CAM5 and the need for careful interpretation of output from sequentially split climate models. Droplet concentration in the general circulation model (GCM) version of CAM5 is also shown to be far too low (similar to 25 cm(-3)) at the southern Great Plains (SGP) Atmospheric Radiation Measurement (ARM) site.
C1 [Lebassi-Habtezion, B.; Caldwell, P. M.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
RP Caldwell, PM (reprint author), Lawrence Livermore Natl Lab, POB 808, Livermore, CA 94551 USA.
EM caldwell19@llnl.gov
FU Lawrence Livermore National Laboratory (LLNL) through the Multiscale
   Scientific Discovery through Advanced Computing (SciDAC) project; United
   States Department of Energy by Lawrence Livermore National Laboratory
   [DE-AC52-07NA27344]
FX We thank the Lawrence Livermore National Laboratory (LLNL) for providing
   funding through the Multiscale Scientific Discovery through Advanced
   Computing (SciDAC) project. The research was performed under the
   auspices of the United States Department of Energy by Lawrence Livermore
   National Laboratory under contract DE-AC52-07NA27344.
NR 46
TC 1
Z9 1
U1 1
U2 7
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 3
BP 817
EP 828
DI 10.5194/gmd-8-817-2015
PG 12
WC Geosciences, Multidisciplinary
SC Geology
GA CE9JM
UT WOS:000352160200019
ER

PT J
AU Nasirian, A
   Cortes, DD
   Dai, S
AF Nasirian, A.
   Cortes, D. D.
   Dai, S.
TI The physical nature of thermal conduction in dry granular media
SO GEOTECHNIQUE LETTERS
LA English
DT Article
DE geophysics; laboratory tests; sands
ID ENERGY GEOTECHNOLOGY; HEAT-CONDUCTION; RESISTIVITY; SOILS; BEDS
AB This paper documents the results of a laboratory experimental study conducted to explore the relative contributions of phonon and electron heat conduction in an electrically conductive granular material under increasing confining stresses. The thermal conductivity of Ottawa sand under increasing confinement was also studied to offer a baseline for comparison. Simultaneous measurements of thermal conductivity, electrical conductivity and p-wave velocity were used to develop a parallel conduction model capable of predicting the thermal conductivity of dry granular media. The results suggest that the thermal conductivity of dry granular media is governed by the stiffness of the packing, regardless of whether it is electrically conductive or not. Furthermore, p-wave velocity measurements can be used to estimate the thermal conductivity of electrically conductive (granular lead) and non-conductive (Ottawa sand) granular media.
C1 [Nasirian, A.; Cortes, D. D.] New Mexico State Univ, Dept Civil Engn, Las Cruces, NM 88003 USA.
   [Dai, S.] US DOE, Natl Energy Technol Lab, Morgantown, WV USA.
RP Nasirian, A (reprint author), New Mexico State Univ, Dept Civil Engn, Las Cruces, NM 88003 USA.
RI Cortes, Douglas/A-7879-2013
FU College of Engineering; Civil Engineering Department of New Mexico State
   University
FX Support for this research was provided by start-up funding from the
   College of Engineering and the Civil Engineering Department of New
   Mexico State University.
NR 31
TC 3
Z9 3
U1 0
U2 15
PU ICE PUBLISHING
PI WESTMINISTER
PA INST CIVIL ENGINEERS, 1 GREAT GEORGE ST, WESTMINISTER SW 1P 3AA, ENGLAND
SN 2049-825X
EI 2045-2543
J9 GEOTECH LETT
JI Geotech. Lett.
PD JAN
PY 2015
VL 5
IS 1
BP 1
EP 5
DI 10.1680/geolett.14.00073
PG 5
WC Engineering, Geological
SC Engineering
GA CF6FX
UT WOS:000352653600001
ER

PT J
AU Harper-Slaboszewicz, VJ
   Leckbee, J
   Bennett, N
   Madrid, EA
   Rose, DV
   Thoma, C
   Welch, DR
   Lake, PW
   McCourt, AL
AF Harper-Slaboszewicz, Victor J.
   Leckbee, Joshua
   Bennett, Nichelle
   Madrid, Elizabeth A.
   Rose, David V.
   Thoma, Carsten
   Welch, Dale R.
   Lake, Patrick W.
   McCourt, Andrew L.
TI Parallel Operation of Multiple Closely Spaced Small Aspect Ratio Rod
   Pinches
SO IEEE TRANSACTIONS ON PLASMA SCIENCE
LA English
DT Article
DE Rod pinch
ID PARTICLE-IN-CELL; ELECTRON FLOW; RADIOGRAPHY SOURCE; DIODE; TRANSPORT;
   PLASMA; MV; PROPAGATION; SIMULATION; POWER
AB A series of simulations and experiments to resolve questions about the operation of arrays of closely spaced small aspect ratio rod pinches has been performed. Design and postshot analysis of the experimental results are supported by 3-D particle-in-cell simulations. Both simulations and experiments support these conclusions. Penetration of current to the interior of the array appears to be efficient, as the current on the center rods is essentially equal to the current on the outer rods. Current loss in the feed due to the formation of magnetic nulls was avoided in these experiments by design of the feed surface of the cathode and control of the gap to keep the electric fields on the cathode below the emission threshold. Some asymmetry in the electron flow to the rod was observed, but the flow appeared to symmetrize as it reached the end of the rod. Interaction between the rod pinches can be controlled to allow the stable and consistent operation of arrays of rod pinches.
C1 [Harper-Slaboszewicz, Victor J.; Leckbee, Joshua; Lake, Patrick W.; McCourt, Andrew L.] Sandia Natl Labs, Albuquerque, NM 87123 USA.
   [Bennett, Nichelle] Natl Secur Technol LLC, Las Vegas, NV 89030 USA.
   [Madrid, Elizabeth A.; Rose, David V.; Thoma, Carsten; Welch, Dale R.] Voss Sci LLC, Albuquerque, NM 87108 USA.
RP Harper-Slaboszewicz, VJ (reprint author), Sandia Natl Labs, Albuquerque, NM 87123 USA.
EM vjharpe@sandia.gov; jjleckb@sandia.gov; nlbenne@sandia.gov;
   elizabethm@vosssci.com; davidr@vosssci.com; carstent@vosssci.com;
   dalew@vosssci.com; pwlake@sandia.gov; almccou@sandia.gov
FU Laboratory Directed Research and Development Program through Sandia
   National Laboratories; U.S. Department of Energy within the National
   Nuclear Security Administration [DE-AC04-94AL85000]
FX This work was supported by the Laboratory Directed Research and
   Development Program through Sandia National Laboratories. Sandia
   National Laboratories is a Multiprogram Laboratory managed and operated
   by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin
   Corporation, through the U.S. Department of Energy within the National
   Nuclear Security Administration under Contract DE-AC04-94AL85000.
NR 23
TC 0
Z9 0
U1 3
U2 3
PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC
PI PISCATAWAY
PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA
SN 0093-3813
EI 1939-9375
J9 IEEE T PLASMA SCI
JI IEEE Trans. Plasma Sci.
PD JAN
PY 2015
VL 43
IS 1
BP 422
EP 432
DI 10.1109/TPS.2014.2376272
PN 3
PG 11
WC Physics, Fluids & Plasmas
SC Physics
GA CE8HQ
UT WOS:000352083000006
ER

PT S
AU Ivanshin, VA
   Litvinova, TO
   Gimranova, K
   Sukhanov, AA
   Jia, S
   Bud'ko, SL
   Canfield, PC
AF Ivanshin, V. A.
   Litvinova, T. O.
   Gimranova, K.
   Sukhanov, A. A.
   Jia, S.
   Bud'ko, S. L.
   Canfield, P. C.
BE Zhitomirsky, M
   DeReotier, PD
TI Dual nature of 3d electrons in YbT2Zn20 (T = Co; Fe) evidenced by
   electron spin resonance
SO INTERNATIONAL CONFERENCE ON STRONGLY CORRELATED ELECTRON SYSTEMS 2014
   (SCES2014)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT International Conference on Strongly Correlated Electron Systems (SCES)
CY JUL 07-14, 2014
CL Univ Grenoble, Grenoble, FRANCE
HO Univ Grenoble
ID COMPOUND; IR
AB The electron spin resonance experiments were carried out in the single crystals YbFe2Zn20. The observed spin dynamics is compared with that in YbFe2Zn20 and YbFe2Zn20 as well as with the data of inelastic neutron scattering and electronic band structure calculations. Our results provide direct evidence that 3d electrons are itinerant in YbFe2Zn20 and localized in YbFe2Zn20. Possible connection between spin paramagnetism of dense heavy fermion systems, quantum criticality effects, and ESR spectra is discussed.
C1 [Ivanshin, V. A.; Litvinova, T. O.; Gimranova, K.] Kazan Volga Reg Fed Univ, Kazan 420008, Russia.
   [Sukhanov, A. A.] Zavoisky Phys Tech Inst, Kazan 420029, Russia.
   [Jia, S.; Bud'ko, S. L.; Canfield, P. C.] Iowa State Univ, Ames Lab, US DOE, Ames, IA 50011 USA.
   [Jia, S.; Bud'ko, S. L.; Canfield, P. C.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA.
RP Ivanshin, VA (reprint author), Kazan Volga Reg Fed Univ, Kremlevskaya Str 18, Kazan 420008, Russia.
EM Vladimir.Ivanshin@kpfu.ru
OI Sukhanov, Andrey/0000-0001-8927-3715
NR 25
TC 0
Z9 0
U1 0
U2 6
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 592
AR 012084
DI 10.1088/1742-6596/592/1/012084
PG 6
WC Physics, Atomic, Molecular & Chemical; Physics, Multidisciplinary
SC Physics
GA BC4BG
UT WOS:000352239200084
ER

PT S
AU Jeffries, JR
   Butch, NP
   Vohra, YK
   Weir, ST
AF Jeffries, J. R.
   Butch, N. P.
   Vohra, Y. K.
   Weir, S. T.
BE Zhitomirsky, M
   DeReotier, PD
TI Pressure evolution of electrical transport in the 3D topological
   insulator (Bi,Sb)(2)(Se,Te)(3)
SO INTERNATIONAL CONFERENCE ON STRONGLY CORRELATED ELECTRON SYSTEMS 2014
   (SCES2014)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT International Conference on Strongly Correlated Electron Systems (SCES)
CY JUL 07-14, 2014
CL Univ Grenoble, Grenoble, FRANCE
HO Univ Grenoble
ID SB2TE3
AB The group V-VI compounds-like Bi2Se3, Sb2Te3, or Bi2Te3-have been widely studied in recent years for their bulk topological properties. The high-Z members of this series form with the same crystal structure, and are therefore amenable to isostructural substitution studies. It is possible to tune the Bi-Sb and Te-Se ratios such that the material exhibits insulating behavior, thus providing an excellent platform for understanding how a topological insulator evolves with applied pressure. We report our observations of the pressure-dependent electrical transport and crystal structure of a pseudobinary (Bi, Sb)(2)(Te, Se)(3) compound. Similar to some of its sister compounds, the (Bi, Sb)(2)(Te, Se)(3) pseudobinary compound undergoes multiple, pressure-induced phase transformations that result in metallization, the onset of a close-packed crystal structure, and the development of distinct superconducting phases.
C1 [Jeffries, J. R.; Butch, N. P.; Weir, S. T.] Lawrence Livermore Natl Lab, Condensed Matter & Mat Div, Livermore, CA 94550 USA.
   [Butch, N. P.] NIST, Ctr Neutron Res, Gaithersburg, MD 20899 USA.
   [Vohra, Y. K.] Univ Alabama Birmingham, Dept Phys, Birmingham, AL 35294 USA.
RP Jeffries, JR (reprint author), Lawrence Livermore Natl Lab, Condensed Matter & Mat Div, Livermore, CA 94550 USA.
EM jeffries4@llnl.gov
NR 16
TC 0
Z9 0
U1 4
U2 19
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 592
AR 012124
DI 10.1088/1742-6596/592/1/012124
PG 5
WC Physics, Atomic, Molecular & Chemical; Physics, Multidisciplinary
SC Physics
GA BC4BG
UT WOS:000352239200124
ER

PT S
AU Okamura, H
   Takigawa, A
   Bauer, ED
   Moriwaki, T
   Ikemoto, Y
AF Okamura, H.
   Takigawa, A.
   Bauer, E. D.
   Moriwaki, T.
   Ikemoto, Y.
BE Zhitomirsky, M
   DeReotier, PD
TI Pressure evolution of f electron hybridized state in CeCoIn5 studied by
   optical conductivity
SO INTERNATIONAL CONFERENCE ON STRONGLY CORRELATED ELECTRON SYSTEMS 2014
   (SCES2014)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT International Conference on Strongly Correlated Electron Systems (SCES)
CY JUL 07-14, 2014
CL Univ Grenoble, Grenoble, FRANCE
HO Univ Grenoble
AB Optical conductivity sigma(omega) of CeCoIn5 has been measured under high pressure to 8 GPa and at low temperatures to 6 K, to study the pressure evolution of the conduction (c)-f electron hybridized state near the Fermi level. At ambient pressure, CeCoIn5 is a heavy fermion superconductor with T-c=2.3 K, and has moderately strong c-f hybridization. sigma(omega) at ambient pressure shows a marked infrared peak due to optical excitations involving the c-f hybridized state. With increasing pressure, the infrared peak becomes broader, and its center shifts to higher energy. This result indicates that the large density of states of the c-f hybridized state becomes broader with increasing pressure, and that the peak of the density of states shifts away from the Fermi level. Althouth such pressure evolution of the c-f hybridized state had been widely assumed on the basis of theoretical consideration, the present optical result demonstrates it clearly and directly.
C1 [Okamura, H.; Takigawa, A.] Kobe Univ, Grad Sch Sci, Dept Phys, Kobe, Hyogo 6578501, Japan.
   [Bauer, E. D.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
   [Moriwaki, T.; Ikemoto, Y.] Japan Synchrotron Radiat Res Inst, Sayo 6795198, Japan.
RP Okamura, H (reprint author), Kobe Univ, Grad Sch Sci, Dept Phys, Kobe, Hyogo 6578501, Japan.
EM okamura@kobe-u.ac.jp
OI Bauer, Eric/0000-0003-0017-1937
NR 22
TC 3
Z9 3
U1 1
U2 7
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 592
AR 012001
DI 10.1088/1742-6596/592/1/012001
PG 5
WC Physics, Atomic, Molecular & Chemical; Physics, Multidisciplinary
SC Physics
GA BC4BG
UT WOS:000352239200001
ER

PT S
AU Ronning, F
   Zhu, JX
AF Ronning, F.
   Zhu, J. -X.
BE Zhitomirsky, M
   DeReotier, PD
TI Electronic structure of U2PtC2 and U2RhC2
SO INTERNATIONAL CONFERENCE ON STRONGLY CORRELATED ELECTRON SYSTEMS 2014
   (SCES2014)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT International Conference on Strongly Correlated Electron Systems (SCES)
CY JUL 07-14, 2014
CL Univ Grenoble, Grenoble, FRANCE
HO Univ Grenoble
ID HEAVY FERMIONS; SYSTEMS; CARBIDES
AB We present density functional theory calculations within the generalized gradient approximation of U2RhC2 and U2PtC2. We find the calculated density of states are significantly less than that measured by specific heat indicating the need for electronic correlations. The mass enhancement found for U2PtC2 is m*/m(band) approximate to 4.
C1 [Ronning, F.; Zhu, J. -X.] Los Alamos Natl Lab, Los Alamos, NM 87544 USA.
RP Ronning, F (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA.
EM fronning@lanl.gov
OI Ronning, Filip/0000-0002-2679-7957
NR 21
TC 1
Z9 1
U1 0
U2 0
PU IOP PUBLISHING LTD
PI BRISTOL
PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
SN 1742-6588
J9 J PHYS CONF SER
PY 2015
VL 592
AR 012037
DI 10.1088/1742-6596/592/1/012037
PG 5
WC Physics, Atomic, Molecular & Chemical; Physics, Multidisciplinary
SC Physics
GA BC4BG
UT WOS:000352239200037
ER

PT S
AU Schaab, J
   Trassin, M
   Scholl, A
   Doran, A
   Yan, Z
   Bourret, E
   Ramesh, R
   Meier, D
AF Schaab, J.
   Trassin, M.
   Scholl, A.
   Doran, A.
   Yan, Z.
   Bourret, E.
   Ramesh, R.
   Meier, D.
BE Zhitomirsky, M
   DeReotier, PD
TI Ferroelectric domains in the multiferroic phase of ErMnO3 imaged by
   low-temperature photoemission electron microscopy
SO INTERNATIONAL CONFERENCE ON STRONGLY CORRELATED ELECTRON SYSTEMS 2014
   (SCES2014)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT International Conference on Strongly Correlated Electron Systems (SCES)
CY JUL 07-14, 2014
CL Univ Grenoble, Grenoble, FRANCE
HO Univ Grenoble
ID WALLS; YMNO3; MANGANITE
AB Low-temperature photoemission electron microscopy (PEEM) is used to image and compare the distribution of ferroelectric domains in multiferroic ErMnO3 above and below the magnetic ordering temperature (T-N = 80 K). Our temperature-dependent PEEM data demonstrate that the ferroelectric domain structure is robust against the onset of magnetic long-range order and the emergence of antiferromagnetic domains. The observed persistence indicates that antiferromagnetic domain walls adopt the position of ferroelectric walls - and not vice versa - developing a multiferroic domain-wall pattern congruent with the ferroelectric domain-wall distribution observed above T-N.
C1 [Schaab, J.; Trassin, M.; Meier, D.] ETH, Dept Mat, CH-8093 Zurich, Switzerland.
   [Scholl, A.; Doran, A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
   [Yan, Z.; Bourret, E.; Ramesh, R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
   [Ramesh, R.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
RP Schaab, J (reprint author), ETH, Dept Mat, CH-8093 Zurich, Switzerland.
EM dennis.meier@mat.ethz.ch
RI Scholl, Andreas/K-4876-2012
NR 26
TC 1
Z9 1
U1 4
U2 43
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 592
AR 012120
DI 10.1088/1742-6596/592/1/012120
PG 5
WC Physics, Atomic, Molecular & Chemical; Physics, Multidisciplinary
SC Physics
GA BC4BG
UT WOS:000352239200120
ER

PT J
AU Stoyanov, M
   Webster, CG
AF Stoyanov, M.
   Webster, C. G.
TI A GRADIENT-BASED SAMPLING APPROACH FOR DIMENSION REDUCTION OF PARTIAL
   DIFFERENTIAL EQUATIONS WITH STOCHASTIC COEFFICIENTS
SO INTERNATIONAL JOURNAL FOR UNCERTAINTY QUANTIFICATION
LA English
DT Article
DE representation of uncertainty; stochastic model reduction method;
   stochastic sensitivity analysis; high-dimensional approximation;
   stochastic partial differential equations; Karhunen-Loeve expansion;
   Monte Carlo
ID RANDOM INPUT DATA; COLLOCATION METHOD; SPARSE; INTERPOLATION;
   UNCERTAINTY
AB We develop a projection-based dimension reduction approach for partial differential equations with high-dimensional stochastic coefficients. This technique uses samples of the gradient of the quantity of interest (QoI) to partition the uncertainty domain into "active" and "passive" subspaces. The passive subspace is characterized by near-constant behavior of the quantity of interest, while the active subspace contains the most important dynamics of the stochastic system. We also present a procedure to project the model onto the low-dimensional active subspace that enables the resulting approximation to be solved using conventional techniques. Unlike the classical Karhunen-Loeve expansion, the advantage of this approach is that it is applicable to fully nonlinear problems and does not require any assumptions on the correlation between the random inputs. This work also provides a rigorous convergence analysis of the quantity of interest and demonstrates: at least linear convergence with respect to the number of samples. It also shows that the convergence rate is independent of the number of input random variables. Thus, applied to a reducible problem, our approach can approximate the statistics of the QoI to within desired error tolerance at a cost that is orders of magnitude lower than standard Monte Carlo. Finally, several numerical examples demonstrate the feasibility of our approach and are used to illustrate the theoretical results. In particular, we validate our convergence estimates through the application of this approach to a reactor criticality problem with a large number of random cross-section parameters.
C1 [Stoyanov, M.; Webster, C. G.] Oak Ridge Natl Lab, Comp Sci & Math Div, Appl Math Grp, Oak Ridge, TN 37831 USA.
RP Webster, CG (reprint author), Oak Ridge Natl Lab, Comp Sci & Math Div, Appl Math Grp, 1 Bethel Valley Rd,POB 2008, Oak Ridge, TN 37831 USA.
EM webstercg@ornl.gov
FU Office of Science of the US Department of Energy [ERKJE45]; US Air Force
   Office of Scientific Research [1854-V521-12]; Lab- oratory Directed
   Research and Development program at the Oak Ridge National Laboratory
   (ORNL); US Department of Energy [DE-AC05-00OR22725]
FX The preparation of the article was supported in part by the Office of
   Science of the US Department of Energy under grant number ERKJE45; by
   the US Air Force Office of Scientific Research under grant number
   1854-V521-12; and by the Lab- oratory Directed Research and Development
   program at the Oak Ridge National Laboratory (ORNL). The ORNL is
   operated by UT-Battelle, LLC, for the US Department of Energy under
   Contract DE-AC05-00OR22725.
NR 35
TC 1
Z9 1
U1 0
U2 0
PU BEGELL HOUSE INC
PI DANBURY
PA 50 NORTH ST, DANBURY, CT 06810 USA
SN 2152-5080
EI 2152-5099
J9 INT J UNCERTAIN QUAN
JI Int. J. Uncertain. Quantif.
PY 2015
VL 5
IS 1
BP 49
EP 72
DI 10.1615/Int.J.UncertaintyQuantification.2014010945
PG 24
WC Engineering, Multidisciplinary; Mathematics, Interdisciplinary
   Applications
SC Engineering; Mathematics
GA CF6YB
UT WOS:000352701700003
ER

PT J
AU Devan, RS
   Ma, YR
   Kim, JH
   Bhattacharya, RN
   Ghosh, KC
AF Devan, Rupesh S.
   Ma, Yuan-Ron
   Kim, Jin-Hyeok
   Bhattacharya, Raghu N.
   Ghosh, Kartik C.
TI Functional Nanomaterials for Energy Applications
SO JOURNAL OF NANOMATERIALS
LA English
DT Editorial Material
C1 [Devan, Rupesh S.] Univ Pune, Dept Phys, Pune 411007, Maharashtra, India.
   [Ma, Yuan-Ron] Natl Dong Hwa Univ, Dept Phys, Hualien 97401, Taiwan.
   [Kim, Jin-Hyeok] Chonnam Natl Univ, Dept Mat Sci & Engn, Gwangju 500757, South Korea.
   [Bhattacharya, Raghu N.] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Ghosh, Kartik C.] SW Missouri State Univ, Dept Phys Astron & Mat Sci, Springfield, MO 65897 USA.
RP Devan, RS (reprint author), Univ Pune, Dept Phys, Pune 411007, Maharashtra, India.
EM devan_rs@yahoo.co.in; ronma@mail.ndhu.edu.tw
RI Devan, Rupesh/E-1883-2011
OI Devan, Rupesh/0000-0001-9550-7506
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 131965
DI 10.1155/2015/131965
PG 2
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
SC Science & Technology - Other Topics; Materials Science
GA CF2XM
UT WOS:000352411100001
ER

PT J
AU Millet, LJ
   Lucheon, JD
   Standaert, RF
   Retterer, ST
   Doktycz, MJ
AF Millet, L. J.
   Lucheon, J. D.
   Standaert, R. F.
   Retterer, S. T.
   Doktycz, M. J.
TI Modular microfluidics for point-of-care protein purifications
SO LAB ON A CHIP
LA English
DT Article
ID LIQUID-CHROMATOGRAPHY; MASS-SPECTROMETRY; DRUG DISCOVERY; SEPARATION;
   DEVICE; SYSTEMS; EXPRESSION; SELECTION; NEURONS; BINDING
AB Biochemical separations are the heart of diagnostic assays and purification methods for biologics. On-chip miniaturization and modularization of separation procedures will enable the development of customized, portable devices for personalized health-care diagnostics and point-of-use production of treatments. In this report, we describe the design and fabrication of miniature ion exchange, size exclusion and affinity chromatography modules for on-chip clean-up of recombinantly-produced proteins. Our results demonstrate that these common separations techniques can be implemented in microfluidic modules with performance comparable to conventional approaches. We introduce embedded 3-D microfluidic interconnects for integrating micro-scale separation modules that can be arranged and reconfigured to suit a variety of fluidic operations or biochemical processes. We demonstrate the utility of the modular approach with a platform for the enrichment of enhanced green fluorescent protein (eGFP) from Escherichia coli lysate through integrated affinity and size-exclusion chromatography modules.
C1 [Millet, L. J.; Lucheon, J. D.; Standaert, R. F.; Retterer, S. T.; Doktycz, M. J.] Oak Ridge Natl Lab, Biosci Div, Biol & Nanoscale Syst Grp, Oak Ridge, TN 37831 USA.
   [Millet, L. J.; Standaert, R. F.; Retterer, S. T.; Doktycz, M. J.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
RP Millet, LJ (reprint author), Oak Ridge Natl Lab, Biosci Div, Biol & Nanoscale Syst Grp, POB 2008 MS 6445, Oak Ridge, TN 37831 USA.
EM milletlj@ornl.gov
RI Retterer, Scott/A-5256-2011; Standaert, Robert/D-9467-2013; Doktycz,
   Mitchel/A-7499-2011; 
OI Retterer, Scott/0000-0001-8534-1979; Standaert,
   Robert/0000-0002-5684-1322; Doktycz, Mitchel/0000-0003-4856-8343;
   Millet, Larry /0000-0001-6443-2505
FU DARPA award [HR001134005]; UT-Battelle, LLC [DE-AC05-00OR22725];
   Scientific User Facilities Division, Office of Basic Energy Sciences,
   U.S. Department of Energy
FX We express gratitude and appreciation to Carmen Foster, Stephen Foster,
   and Cathy Gaudreau for their assistance and administrative support. We
   express appreciation to John Dresios and Henri Sasmore at Leidos for
   helpful discussions. This work was supported by DARPA award HR001134005.
   The views expressed are those of the authors and do not reflect the
   official policy or position of the Department of Defense or the U.S.
   Government. This research was performed at Oak Ridge National Laboratory
   (ORNL). ORNL is managed by UT-Battelle, LLC, for the US Department of
   Energy Under contract DE-AC05-00OR22725. 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 38
TC 8
Z9 8
U1 9
U2 55
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 8
BP 1799
EP 1811
DI 10.1039/c5lc00094g
PG 13
WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience
   & Nanotechnology
SC Biochemistry & Molecular Biology; Chemistry; Science & Technology -
   Other Topics
GA CE8JM
UT WOS:000352088400002
PM 25740172
ER

PT J
AU Nallathamby, PD
   Mortensen, NP
   Palko, HA
   Malfatti, M
   Smith, C
   Sonnett, J
   Doktycz, MJ
   Gu, BH
   Roeder, RK
   Wang, W
   Retterer, ST
AF Nallathamby, Prakash D.
   Mortensen, Ninell P.
   Palko, Heather A.
   Malfatti, Mike
   Smith, Catherine
   Sonnett, James
   Doktycz, Mitchel J.
   Gu, Baohua
   Roeder, Ryan K.
   Wang, Wei
   Retterer, Scott T.
TI New surface radiolabeling schemes of super paramagnetic iron oxide
   nanoparticles (SPIONs) for biodistribution studies
SO NANOSCALE
LA English
DT Article
ID ACCELERATOR MASS-SPECTROMETRY; IN-VITRO; DRUG-DELIVERY; MAGNETIC
   NANOPARTICLES; CANCER-THERAPY; TOXICITY; DESIGN; CELLS; LUNG;
   PHARMACOKINETICS
AB Nanomaterial based drug delivery systems allow for the independent tuning of the surface chemical and physical properties that affect their biodistribution in vivo and the therapeutic payloads that they are intended to deliver. Additionally, the added therapeutic and diagnostic value of their inherent material properties often provides extra functionality. Iron based nanomaterials with their magnetic properties and easily tailorable surface chemistry are of particular interest as model systems. In this study the core radius of the iron oxide nanoparticles (NPs) was 14.08 +/- 3.92 nm while the hydrodynamic radius of the NPs, as determined by Dynamic Light Scattering (DLS), was between 90-110 nm. In this study, different approaches were explored to create radiolabeled NPs that are stable in solution. The NPs were functionalized with polycarboxylate or polyamine surface functional groups. Polycarboxylate functionalized NPs had a zeta potential of -35 mV and polyamine functionalized NPs had a zeta potential of +40 mV. The polycarboxylate functionalized NPs were chosen for in vivo biodistribution studies and hence were radiolabeled with C-14, with a final activity of 0.097 nCi mg(-1) of NPs. In chronic studies, the biodistribution profile is tracked using low level radiolabeled proxies of the nanoparticles of interest. Conventionally, these radiolabeled proxies are chemically similar but not chemically identical to the non-radiolabeled NPs of interest. This study is novel as different approaches were explored to create radiolabeled NPs that are stable, possess a hydrodynamic radius of <100 nm and most importantly they exhibit an identical surface chemical functionality as their non-radiolabeled counterparts. Identical chemical functionality of the radiolabeled probes to the non-radiolabeled probes was an important consideration to generate statistically similar biodistribution data sets using multiple imaging and detection techniques. The radiolabeling approach described here is applicable to the synthesis of a large class of nanomaterials with multiple core and surface functionalities. This work combined with the biodistribution data suggests that the radiolabeling schemes carried out in this study have broad implications for use in pharmacokinetic studies for a variety of nanomaterials.
C1 [Nallathamby, Prakash D.; Palko, Heather A.; Smith, Catherine; Sonnett, James] Battelle Mem Inst, Battelle Ctr Fundamental & Appl Syst Toxicol, Columbus, OH 43201 USA.
   [Nallathamby, Prakash D.; Mortensen, Ninell P.; Doktycz, Mitchel J.; Gu, Baohua; Wang, Wei; Retterer, Scott T.] Oak Ridge Natl Lab, Biol & Environm Sci Div, Oak Ridge, TN 37831 USA.
   [Palko, Heather A.; Malfatti, Mike] Lawrence Livermore Natl Lab, Phys & Life Sci, Biosci & Biotechnol Div, Livermore, CA 94550 USA.
   [Nallathamby, Prakash D.; Roeder, Ryan K.] Univ Notre Dame, Dept Aerosp & Mech Engn, Bioengn Grad Program, Notre Dame, IN 46556 USA.
RP Nallathamby, PD (reprint author), Battelle Mem Inst, Battelle Ctr Fundamental & Appl Syst Toxicol, 505 King Ave, Columbus, OH 43201 USA.
EM pnallath@nd.edu; wangw@ornl.gov; rettererst@ornl.gov
RI Roeder, Ryan/A-9398-2008; Wang, Wei/B-5924-2012; Retterer,
   Scott/A-5256-2011; Gu, Baohua/B-9511-2012; Doktycz, Mitchel/A-7499-2011
OI Roeder, Ryan/0000-0003-1576-6570; Retterer, Scott/0000-0001-8534-1979;
   Gu, Baohua/0000-0002-7299-2956; Doktycz, Mitchel/0000-0003-4856-8343
FU B-FAST, Battelle Center for Fundamental and Applied Systems Toxicology,
   Multi-Scale Toxicity Initiative; U.S. Department of Energy
   [DE-AC05-00OR22725]; Division of Scientific User Facilities; NSF
   [DMR-1309587]
FX This research was supported by the B-FAST, Battelle Center for
   Fundamental and Applied Systems Toxicology, Multi-Scale Toxicity
   Initiative. This manuscript has been authored by UT-Battelle, LLC under
   Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. Dr.
   Nallathamby would like to acknowledge material support through proposal
   #CNMS2013-153, from the Center for Nanophase Materials Sciences, which
   is sponsored at Oak Ridge National Laboratory by the Division of
   Scientific User Facilities. We acknowledge the Notre Dame Integrated
   Imaging Facility (NDIFF) for the use of transmission electron
   microscopy. Instrument time at NDIIF was funded by Dr. Roeder through
   NSF DMR-1309587. The United States Government retains and the publisher,
   by accepting the article for publication, acknowledges that the United
   States Government retains a non-exclusive, paid-up, irrevocable,
   world-wide license to publish or reproduce the published form of this
   manuscript, or allow others to do so, for United States Government
   purposes. The Department of Energy will provide public access to these
   results of federally sponsored research in accordance with the DOE
   Public Access Plan http://energy.gov/downloads/doe-public-access-plan.
NR 58
TC 7
Z9 7
U1 4
U2 28
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 15
BP 6545
EP 6555
DI 10.1039/c4nr06441k
PG 11
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA CF1BC
UT WOS:000352277500020
PM 25790032
ER

PT J
AU Guillot, SL
   Mistry, KS
   Avery, AD
   Richard, J
   Dowgiallo, AM
   Ndione, PF
   van de Lagemaat, J
   Reese, MO
   Blackburn, JL
AF Guillot, Sarah L.
   Mistry, Kevin S.
   Avery, Azure D.
   Richard, Jonah
   Dowgiallo, Anne-Marie
   Ndione, Paul F.
   van de Lagemaat, Jao
   Reese, Matthew O.
   Blackburn, Jeffrey L.
TI Precision printing and optical modeling of ultrathin SWCNT/C-60
   heterojunction solar cells
SO NANOSCALE
LA English
DT Article
ID WALLED CARBON NANOTUBES; THIN-FILM PHOTOVOLTAICS; QUANTUM EFFICIENCY;
   EXCITON DIFFUSION; CHARGE GENERATION; TRANSPARENT; TRANSISTORS;
   COMPOSITES; ELEMENTS; SPECTRA
AB Semiconducting single-walled carbon nanotubes (s-SWCNTs) are promising candidates as the active layer in photovoltaics (PV), particularly for niche applications where high infrared absorbance and/or semi-transparent solar cells are desirable. Most current fabrication strategies for SWCNT PV devices suffer from relatively high surface roughness and lack nanometer-scale deposition precision, both of which may hamper the reproducible production of ultrathin devices. Additionally, detailed optical models of SWCNT PV devices are lacking, due in part to a lack of well-defined optical constants for high-purity s-SWCNT thin films. Here, we present an optical model that accurately reconstructs the shape and magnitude of spectrally resolved external quantum efficiencies for ultrathin (7,5) s-SWCNT/C-60 solar cells that are deposited by ultrasonic spraying. The ultrasonic spraying technique enables thickness tuning of the s-SWCNT layer with nanometer-scale precision, and consistently produces devices with low s-SWCNT film average surface roughness (R-q of <5 nm). Our optical model, based entirely on measured optical constants of each layer within the device stack, enables quantitative predictions of thickness-dependent relative photocurrent contributions of SWCNTs and C-60 and enables estimates of the exciton diffusion lengths within each layer. These results establish routes towards rational performance improvements and scalable fabrication processes for ultra-thin SWCNT-based solar cells.
C1 [Guillot, Sarah L.] Univ Wisconsin, Madison, WI USA.
   [Mistry, Kevin S.; Avery, Azure D.; Richard, Jonah; Dowgiallo, Anne-Marie; Ndione, Paul F.; van de Lagemaat, Jao; Reese, Matthew O.; Blackburn, Jeffrey L.] Natl Renewable Energy Lab, Golden, CO 80401 USA.
RP Blackburn, JL (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.
EM Jeffrey.Blackburn@nrel.gov
RI van de Lagemaat, Jao/J-9431-2012; Ndione, Paul/O-6152-2015; 
OI Ndione, Paul/0000-0003-4444-2938; Guillot, Sarah/0000-0003-0887-897X
FU NREL's Laboratory Directed Research and Development (LDRD) program
FX This work was funded by the NREL's Laboratory Directed Research and
   Development (LDRD) program.
NR 41
TC 13
Z9 13
U1 6
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 15
BP 6556
EP 6566
DI 10.1039/c5nr00205b
PG 11
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA CF1BC
UT WOS:000352277500021
PM 25790468
ER

PT J
AU Lucena, AF
   Lourenco, C
   Michelini, MC
   Rutkowski, PX
   Carretas, JM
   Zorz, N
   Berthon, L
   Dias, A
   Oliveira, MC
   Gibson, JK
   Marcalo, J
AF Lucena, Ana F.
   Lourenco, Celia
   Michelini, Maria C.
   Rutkowski, Philip X.
   Carretas, Jose M.
   Zorz, Nicole
   Berthon, Laurence
   Dias, Ana
   Conceicao Oliveira, M.
   Gibson, John K.
   Marcalo, Joaquim
TI Synthesis and hydrolysis of gas-phase lanthanide and actinide oxide
   nitrate complexes: a correspondence to trivalent metal ion redox
   potentials and ionization energies
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID STANDARD ELECTRODE-POTENTIALS; THERMAL-DECOMPOSITION; SPRAY-PYROLYSIS;
   NICKEL NITRATE; THERMODYNAMIC PREDICTIONS; MASS-SPECTROMETRY;
   OXIDATION-STATES; BASIS-SETS; AQUO IONS; HEXAHYDRATE
AB Several lanthanide and actinide tetranitrate ions, M-III(NO3)(4)(-), were produced by electrospray ionization and subjected to collision induced dissociation in quadrupole ion trap mass spectrometers. The nature of the MO(NO3)(3)(-)products that result from NO2 elimination was evaluated by measuring the relative hydrolysis rates under thermalized conditions. Based on the experimental results it is inferred that the hydrolysis rates relate to the intrinsic stability of the M-IV oxidation states, which correlate with both the solution IV/III reduction potentials and the fourth ionization energies. Density functional theory computations of the energetics of hydrolysis and atoms-in-molecules bonding analysis of representative oxide and hydroxide nitrates substantiate the interpretations. The results allow differentiation between those MO(NO3)(3)(-) that comprise an O2- ligand with oxidation to M-IV and those that comprise a radical O- ligand with retention of the M-III oxidation state. In the particular cases of MO(NO3)(3)(-) for M = Pr, Nd and Tb it is proposed that the oxidation states are intermediate between M(III) and M(IV).
C1 [Lucena, Ana F.; Lourenco, Celia; Carretas, Jose M.; Marcalo, Joaquim] Univ Lisbon, Inst Super Tecn, Ctr Ciencias & Tecnol Nucl, P-2695066 Bobadela Lrs, Portugal.
   [Michelini, Maria C.] Univ Calabria, Dipartimento Chim, I-87030 Arcavacata Di Rende, Italy.
   [Rutkowski, Philip X.; Gibson, John K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
   [Zorz, Nicole; Berthon, Laurence] CEA, Nucl Energy Div, Radiochem & Proc Dept, Lab Ligands Actinides Interact, F-30207 Bagnols Sur Ceze, France.
   [Dias, Ana; Conceicao Oliveira, M.] Univ Lisbon, Inst Super Tecn, Ctr Quim Estrutural, P-1049001 Lisbon, Portugal.
RP Michelini, MC (reprint author), Univ Calabria, Dipartimento Chim, I-87030 Arcavacata Di Rende, Italy.
EM mc.michelini@unical.it; jmarcalo@ctn.ist.utl.pt
RI BERTHON, Laurence/B-1374-2016; PTMS, RNEM/C-1589-2014; Marcalo,
   Joaquim/J-5476-2013; 
OI BERTHON, Laurence/0000-0003-3474-8474; Marcalo,
   Joaquim/0000-0001-7580-057X; Lourenco, Celia/0000-0002-2323-3304
FU Fundacao para a Ciencia e a Tecnologia [SFRH/BD/70475/2010,
   PTDC/QUI-QUI/108977/2008, PEst-OE/QUI/UI0100/2011]; European Commission
   [ACSEPT - FP7-Euratom/CP-2007-211267, ACTINET-I3-FP7-III-232631/JRP17];
   Universita della Calabria; U.S. Department of Energy, Office of Basic
   Energy Sciences, Heavy Element Chemistry, at LBNL [DE-AC02-05CH11231];
   Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231];
   DISN/RSTB/RBPCH (Basic Research for Physical Chemistry) Program
FX This work was supported by Fundacao para a Ciencia e a Tecnologia (PhD
   grant SFRH/BD/70475/2010 to A.F.L.; RNEM - Rede Nacional de
   Espectrometria de Massa: C2TN-IST and CQE-IST Nodes; projects
   PTDC/QUI-QUI/108977/2008 and PEst-OE/QUI/UI0100/2011); European
   Commission (projects ACSEPT - FP7-Euratom/CP-2007-211267 and
   ACTINET-I3-FP7-III-232631/JRP17). The work of MCM was supported by
   Universita della Calabria. The work of PXR and JKG was fully supported
   by the U.S. Department of Energy, Office of Basic Energy Sciences, Heavy
   Element Chemistry, at LBNL under Contract No. DE-AC02-05CH11231. This
   research used resources of the National Energy Research Scientific
   Computing Center (NERSC), which is supported by the Office of Science of
   the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The
   work at the CEA was supported by the DISN/RSTB/RBPCH (Basic Research for
   Physical Chemistry) Program.
NR 56
TC 5
Z9 5
U1 9
U2 45
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 15
BP 9942
EP 9950
DI 10.1039/c5cp00515a
PG 9
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CF0YN
UT WOS:000352270700039
PM 25783464
ER

PT J
AU Thevamaran, R
   Karakaya, M
   Meshot, ER
   Fischer, A
   Podila, R
   Rao, AM
   Daraio, C
AF Thevamaran, Ramathasan
   Karakaya, Mehmet
   Meshot, Eric R.
   Fischer, Andre
   Podila, Ramakrishna
   Rao, Apparao M.
   Daraio, Chiara
TI Anomalous impact and strain responses in helical carbon nanotube foams
SO RSC ADVANCES
LA English
DT Article
ID MECHANICAL-PROPERTIES; TUBULE NANOCOILS; ARRAYS
AB We describe the quasistatic and dynamic response of helical carbon nanotube (HCNT) foams in compression. Similarly to other CNT foams, HCNT foams exhibit preconditioning effects in response to cyclic loading; however, their fundamental deformation mechanisms are unique. In quasistatic compression, HCNT foams exhibit strain localization and collective structural buckling, nucleating at different weak sections throughout their thickness. In dynamic compression, they undergo progressive crushing, governed by the intrinsic density gradient along the thickness of the sample. HCNT microbundles often undergo brittle fracture that originates from nanoscale defects. Regardless of this microstructural damage, bulk HCNT foams exhibit super-compressibility and recover more than 90% of large compressive strains (up to 80%). When subjected to striker impacts, HCNT foams mitigate impact stresses more effectively compared to other CNT foams comprised of non-helical CNTs (similar to 50% improvement). The unique mechanical properties we revealed demonstrate that the HCNT foams are ideally suited for applications in packaging, impact protection, and vibration mitigation.
C1 [Thevamaran, Ramathasan; Daraio, Chiara] CALTECH, Div Engn & Appl Sci, Pasadena, CA 91125 USA.
   [Thevamaran, Ramathasan; Fischer, Andre; Daraio, Chiara] ETH, Dept Mech & Proc Engn, Swiss Fed Inst Technol Zurich, CH-8092 Zurich, Switzerland.
   [Karakaya, Mehmet; Podila, Ramakrishna; Rao, Apparao M.] Clemson Univ, Dept Phys & Astron, Clemson, SC 29634 USA.
   [Karakaya, Mehmet; Podila, Ramakrishna; Rao, Apparao M.] Clemson Univ, Clemson Nanomat Ctr, Clemson, SC 29634 USA.
   [Meshot, Eric R.] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 94551 USA.
RP Daraio, C (reprint author), CALTECH, Div Engn & Appl Sci, Pasadena, CA 91125 USA.
EM daraio@ethz.ch
RI Daraio, Chiara/N-2170-2015
OI Daraio, Chiara/0000-0001-5296-4440
FU Institute for Collaborative Biotechnologies (ICB) [W911NF-09-D-0001];
   Army Research Office (ARO); U.S. Department of Energy by Lawrence
   Livermore National Laboratory [DE-AC02-05CH11231]; Office of Science,
   and Office of Basic Energy Sciences, of the U.S. Department of Energy
   [DE-AC02-05CH11231]
FX We acknowledge Fabian Gramm (ScopeM, ETH Zurich) for assistance in TEM
   imaging and Jan Rys (ETH Zurich) for assistance in SEM imaging. We
   acknowledge financial support from the Institute for Collaborative
   Biotechnologies (ICB) under the contract W911NF-09-D-0001 with the Army
   Research Office (ARO). 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. X-ray characterization was
   performed at beamline 7.3.3 at the Advanced Light Source, which is
   supported by the Director, Office of Science, and Office of Basic Energy
   Sciences, of the U.S. Department of Energy under Contract no.
   DE-AC02-05CH11231.
NR 29
TC 1
Z9 1
U1 2
U2 6
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 37
BP 29306
EP 29311
DI 10.1039/c5ra03561a
PG 6
WC Chemistry, Multidisciplinary
SC Chemistry
GA CE8KQ
UT WOS:000352091600062
ER

PT J
AU Mccourt, M
   Smith, B
   Zhang, H
AF Mccourt, Michael
   Smith, Barry
   Zhang, Hong
TI SPARSE MATRIX-MATRIX PRODUCTS EXECUTED THROUGH COLORING
SO SIAM JOURNAL ON MATRIX ANALYSIS AND APPLICATIONS
LA English
DT Article
DE sparse matrix product; coloring
AB Sparse matrix-matrix products appear in multigrid solvers among other applications. Some implementations of these products require the inner product of two sparse vectors. In this paper, we propose a new algorithm for computing sparse matrix-matrix products by exploiting their nonzero structure through the process of graph coloring. We prove the validity of this technique in general and demonstrate its viability for examples including multigrid methods used to solve boundary value problems as well as matrix products appearing in unstructured applications.
C1 [Mccourt, Michael; Smith, Barry; Zhang, Hong] Argonne Natl Lab, Div Math & Comp Sci, Argonne, IL 60439 USA.
RP Mccourt, M (reprint author), Argonne Natl Lab, Div Math & Comp Sci, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM mccomic@mcs.anl.gov; bsmith@mcs.anl.gov; hzhang@mcs.anl.gov
FU Office of Advanced Scientific Computing Research, Office of Science,
   U.S. Department of Energy [DE-AC02-06CH11357]; Argonne, a U.S.
   Department of Energy Office of Science laboratory [DE-AC02-06CH11357]
FX This research was supported by the Office of Advanced Scientific
   Computing Research, Office of Science, U.S. Department of Energy, under
   contract DE-AC02-06CH11357. This manuscript has been created by UChicago
   Argonne, LLC, Operator of Argonne National Laboratory ("Argonne").
   Argonne, a U.S. Department of Energy Office of Science laboratory, is
   operated under contract DE-AC02-06CH11357. The U.S. Government retains
   for itself, and others acting on its behalf, a paid-up nonexclusive,
   irrevocable worldwide license in said article to reproduce, prepare
   derivative works, distribute copies to the public, and perform publicly
   and display publicly, by or on behalf of the Government.
NR 23
TC 3
Z9 3
U1 0
U2 0
PU SIAM PUBLICATIONS
PI PHILADELPHIA
PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA
SN 0895-4798
EI 1095-7162
J9 SIAM J MATRIX ANAL A
JI SIAM J. Matrix Anal. Appl.
PY 2015
VL 36
IS 1
BP 90
EP 109
DI 10.1137/13093426X
PG 20
WC Mathematics, Applied
SC Mathematics
GA CF0HB
UT WOS:000352222700005
ER

PT S
AU Gou, P
   Yepez-Martinez, T
   Szczepaniak, AP
AF Gou, Peng
   Yepez-Martinez, Tochtli
   Szczepaniak, Adam P.
BE Bijker, R
   Lerma, S
   Lizcano, D
TI Coulomb gauge approach for charmonium meson and hybrid radiative
   transitions
SO XXXVII SYMPOSIUM ON NUCLEAR PHYSICS
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 37th Symposium on Nuclear Physics
CY JAN 06-09, 2014
CL Cocoyoc, MEXICO
ID MODEL; QCD; SPECTRUM
AB We consider the lowest order interaction of the Foldy-Wouthuysen QED and QCD Hamiltonian in the Coulomb gauge approach, to describe radiative transitions between conventional and hybrids charmonium mesons. The results are compared to potential quark models and lattices calculations.
C1 [Gou, Peng; Szczepaniak, Adam P.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA.
   [Gou, Peng; Yepez-Martinez, Tochtli; Szczepaniak, Adam P.] Indiana Univ, Ctr Explorat Energy & Matter, Bloomington, IN 47408 USA.
   [Szczepaniak, Adam P.] Indiana Univ, Dept Phys, Bloomington, IN 47405 USA.
RP Gou, P (reprint author), Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA.
EM pguo@jlab.org; tyepezma@indiana.edu; aszczepa@indiana.edu
NR 35
TC 0
Z9 0
U1 0
U2 0
PU IOP PUBLISHING LTD
PI BRISTOL
PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
SN 1742-6588
J9 J PHYS CONF SER
PY 2015
VL 578
AR 012016
DI 10.1088/1742-6596/578/1/012016
PG 6
WC Physics, Nuclear
SC Physics
GA BC3YM
UT WOS:000352087300016
ER

PT S
AU Anselmino, M
   Boglione, M
   Gonzalez, JOH
   Melis, S
   Prokudin, A
AF Anselmino, M.
   Boglione, M.
   Gonzalez, J. O. H.
   Melis, S.
   Prokudin, A.
BE DAlesio, U
   Murgia, F
TI Phenomenology of COMPASS data Multiplicities and Phenomenology - Part II
SO 4TH INTERNATIONAL WORKSHOP ON TRANSVERSE POLARISATION PHENOMENA IN HARD
   PROCESSES (TRANSVERSITY 2014)
SE EPJ Web of Conferences
LA English
DT Proceedings Paper
CT 4th International Workshop on Transverse Polarisation Phenomena in Hard
   Processes (TRANSVERSITY)
CY JUN 09-13, 2014
CL Cagliari, ITALY
SP Italian Minist Educ
AB present some of the main features of the multidimensional COMPASS multiplicities, via our analysis using the simple Gaussian model. We briefly discuss these results in connection with azimuthal asymmetries.
C1 [Anselmino, M.; Boglione, M.; Melis, S.] Univ Turin, Dipartimento Fis Teor, I-10125 Turin, Italy.
   [Anselmino, M.; Boglione, M.; Gonzalez, J. O. H.] Ist Nazl Fis Nucl, Sez Torino, I-10125 Turin, Italy.
   [Prokudin, A.] Jefferson Lab, Newport News, VA 23606 USA.
RP Anselmino, M (reprint author), Univ Turin, Dipartimento Fis Teor, Via P Giuria 1, I-10125 Turin, Italy.
EM anselmino@to.infn.it; boglione@to.infn.it;
   joseosvaldo.gonzalez@to.infn.it; melis@to.infn.it; prokudin@jlab.gov
OI Melis, Stefano/0000-0001-7316-4346; Boglione,
   Mariaelena/0000-0002-3647-1731; Anselmino, Mauro/0000-0003-0900-8001
NR 11
TC 0
Z9 0
U1 1
U2 2
PU E D P SCIENCES
PI CEDEX A
PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A,
   FRANCE
SN 2100-014X
J9 EPJ WEB CONF
PY 2015
VL 85
AR 02017
DI 10.1051/epjconf/20158502017
PG 5
WC Physics, Multidisciplinary
SC Physics
GA BC3PL
UT WOS:000351841100026
ER

PT S
AU Avakian, H
AF Avakian, Harut
BE DAlesio, U
   Murgia, F
TI Monte Carlo Generators for Studies of the 3D Structure of the Nucleon
SO 4TH INTERNATIONAL WORKSHOP ON TRANSVERSE POLARISATION PHENOMENA IN HARD
   PROCESSES (TRANSVERSITY 2014)
SE EPJ Web of Conferences
LA English
DT Proceedings Paper
CT 4th International Workshop on Transverse Polarisation Phenomena in Hard
   Processes (TRANSVERSITY)
CY JUN 09-13, 2014
CL Cagliari, ITALY
SP Italian Minist Educ
ID DEEP-INELASTIC SCATTERING; TRANSVERSE-MOMENTUM; PARTON DISTRIBUTIONS;
   QUARK; SPIN; ELECTROPRODUCTION; LEPTOPRODUCTION; FRAGMENTATION; QCD
AB Extraction of transverse momentum and space distributions of partons from measurements of spin and azimuthal asymmetries requires development of a self consistent analysis framework, accounting for evolution effects, and allowing control of systematic uncertainties due to variations of input parameters and models. Development of realistic Monte-Carlo generators, accounting for TMD evolution effects, spin-orbit and quark-gluon correlations will be crucial for future studies of quark-gluon dynamics in general and 3D structure of the nucleon in particular.
C1 Jefferson Lab, Newport News, VA 23606 USA.
RP Avakian, H (reprint author), Jefferson Lab, 12000 Jefferson Ave, Newport News, VA 23606 USA.
EM avakian@jlab.org
NR 71
TC 1
Z9 1
U1 0
U2 1
PU E D P SCIENCES
PI CEDEX A
PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A,
   FRANCE
SN 2100-014X
J9 EPJ WEB CONF
PY 2015
VL 85
AR 02023
DI 10.1051/epjconf/20158502023
PG 6
WC Physics, Multidisciplinary
SC Physics
GA BC3PL
UT WOS:000351841100032
ER

PT S
AU Beppu, H
   Kanazawa, K
   Koike, Y
   Yoshida, S
AF Beppu, Hiroo
   Kanazawa, Koichi
   Koike, Yuji
   Yoshida, Shinsuke
BE DAlesio, U
   Murgia, F
TI The role of three-gluon correlation functions in the single spin
   asymmetry
SO 4TH INTERNATIONAL WORKSHOP ON TRANSVERSE POLARISATION PHENOMENA IN HARD
   PROCESSES (TRANSVERSITY 2014)
SE EPJ Web of Conferences
LA English
DT Proceedings Paper
CT 4th International Workshop on Transverse Polarisation Phenomena in Hard
   Processes (TRANSVERSITY)
CY JUN 09-13, 2014
CL Cagliari, ITALY
SP Italian Minist Educ
ID DEEP-INELASTIC SCATTERING; HADRONIC PION-PRODUCTION; CHIRAL-ODD
   CONTRIBUTION; DIRECT-PHOTON; COLLISIONS
AB We study the twist-3 three-gluon contribution to the single spin asymmetry in the light-hadron production in pp collision in the framework of the collinear factorization. We derive the corresponding cross section formula in the leading order with respect to the QCD coupling constant. We also present a numerical calculation of the asymmetry at the RHIC energy, using a model for the three-gluon correlation functions suggested by the asymmetry for the D-meson production at RHIC. We found that the asymmetries for the light-hadron and the jet productions are very useful to constrain the magnitude and form of the correlation functions. Since the three-gluon correlation functions shift the asymmetry for all kinds of hadrons in the same direction, it is unlikely that they become a main source of the asymmetry.
C1 [Beppu, Hiroo; Kanazawa, Koichi] Niigata Univ, Grad Sch Sci & Technol, Niigata 9502181, Japan.
   [Kanazawa, Koichi] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA.
   [Koike, Yuji] Niigata Univ, Dept Phys, Niigata 9502181, Japan.
   [Yoshida, Shinsuke] RIKEN, Nishina Ctr, Theoret Res Div, Wako, Saitama 3510198, Japan.
   [Yoshida, Shinsuke] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
RP Beppu, H (reprint author), Niigata Univ, Grad Sch Sci & Technol, Niigata 9502181, Japan.
EM beppu@nt.sc.niigata-u.ac.jp; koichi.kanazawa@temple.edu;
   koike@nt.sc.niigata-u.ac.jp; shinsuke.yoshida@riken.jp
NR 38
TC 0
Z9 0
U1 0
U2 0
PU E D P SCIENCES
PI CEDEX A
PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A,
   FRANCE
SN 2100-014X
J9 EPJ WEB CONF
PY 2015
VL 85
AR 02012
DI 10.1051/epjconf/20158502012
PG 5
WC Physics, Multidisciplinary
SC Physics
GA BC3PL
UT WOS:000351841100021
ER

PT S
AU Bland, LC
AF Bland, L. C.
BE DAlesio, U
   Murgia, F
TI Transverse Single Spin Asymmetries in Hadronic Interactions An
   Experimental Overview and Outlook
SO 4TH INTERNATIONAL WORKSHOP ON TRANSVERSE POLARISATION PHENOMENA IN HARD
   PROCESSES (TRANSVERSITY 2014)
SE EPJ Web of Conferences
LA English
DT Proceedings Paper
CT 4th International Workshop on Transverse Polarisation Phenomena in Hard
   Processes (TRANSVERSITY)
CY JUN 09-13, 2014
CL Cagliari, ITALY
SP Italian Minist Educ
ID DEEP-INELASTIC SCATTERING; QUANTUM CHROMODYNAMICS; HARD-SCATTERING;
   ANALYZING POWER; POLARIZATION; MOMENTUM; PROTONS; JETS
AB Transverse single-spin asymmetries (SSA) are expected to be small in perturbative QCD because of the chiral nature of the theory. Experiment shows there are large transverse SSA for particles produced in special kinematics. This contribution reviews the experimental situation and provides an outlook for future measurements.
C1 Brookhaven Natl Lab, Upton, NY 11973 USA.
RP Bland, LC (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA.
NR 57
TC 0
Z9 0
U1 1
U2 1
PU E D P SCIENCES
PI CEDEX A
PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A,
   FRANCE
SN 2100-014X
J9 EPJ WEB CONF
PY 2015
VL 85
AR 01008
DI 10.1051/epjconf/20158501008
PG 11
WC Physics, Multidisciplinary
SC Physics
GA BC3PL
UT WOS:000351841100008
ER

PT S
AU Pitonyak, D
   Kanazawa, K
   Koike, Y
   Metz, A
AF Pitonyak, Daniel
   Kanazawa, Koichi
   Koike, Yuji
   Metz, Andreas
BE DAlesio, U
   Murgia, F
TI A(N) in proton-proton collisions and the role of twist-3 fragmentation
SO 4TH INTERNATIONAL WORKSHOP ON TRANSVERSE POLARISATION PHENOMENA IN HARD
   PROCESSES (TRANSVERSITY 2014)
SE EPJ Web of Conferences
LA English
DT Proceedings Paper
CT 4th International Workshop on Transverse Polarisation Phenomena in Hard
   Processes (TRANSVERSITY)
CY JUN 09-13, 2014
CL Cagliari, ITALY
SP Italian Minist Educ
ID SINGLE-SPIN ASYMMETRY; PION-PRODUCTION; ANALYZING POWER;
   LEPTOPRODUCTION; DISTRIBUTIONS; POLARIZATION; SCATTERING; COLLINS;
   KAONS; BEAM
AB We review and give an update on the current status of what causes transverse single-spin asymmetries (TSSAs) in semi-inclusive processes where a single hadron is detected in the final state, especially those involving proton-proton (pp) collisions. In particular, we provide a new analysis within collinear factorization of TSSAs in high transverse momentum charged and neutral pion production in pp collisions at the Relativistic Heavy Ion Collider (RHIC). This study incorporates the so-called twist-3 fragmentation term and shows that one can describe RHIC data through this mechanism. Moreover, by fixing other non-perturbative inputs through extractions of transverse momentum dependent functions in e(+)e(-) -> h(1)h(2)X and semi-inclusive deep-inelastic scattering (SIDIS), we provide for the first time a consistency between certain spin/azimuthal asymmetries in all three reactions (i.e., pp, e(+)e(-), and SIDIS).
C1 [Pitonyak, Daniel] Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA.
   [Kanazawa, Koichi] Niigata Univ, Grad Sch Sci & Technol, Niigata 9502181, Japan.
   [Kanazawa, Koichi; Metz, Andreas] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA.
   [Koike, Yuji] Niigata Univ, Dept Phys, Niigata 9502181, Japan.
RP Pitonyak, D (reprint author), Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA.
EM dpitonyak@quark.phy.bnl.gov; koichi.kanazawa@temple.edu;
   koike@nt.sc.niigata-u.ac.jp; metza@temple.edu
NR 60
TC 0
Z9 0
U1 2
U2 2
PU E D P SCIENCES
PI CEDEX A
PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A,
   FRANCE
SN 2100-014X
J9 EPJ WEB CONF
PY 2015
VL 85
AR 02013
DI 10.1051/epjconf/20158502013
PG 6
WC Physics, Multidisciplinary
SC Physics
GA BC3PL
UT WOS:000351841100022
ER

PT S
AU Prokudin, A
AF Prokudin, Alexei
BE DAlesio, U
   Murgia, F
TI A(N) in inclusive lepton-proton collisions: TMD and twist-3 approaches
SO 4TH INTERNATIONAL WORKSHOP ON TRANSVERSE POLARISATION PHENOMENA IN HARD
   PROCESSES (TRANSVERSITY 2014)
SE EPJ Web of Conferences
LA English
DT Proceedings Paper
CT 4th International Workshop on Transverse Polarisation Phenomena in Hard
   Processes (TRANSVERSITY)
CY JUN 09-13, 2014
CL Cagliari, ITALY
SP Italian Minist Educ
ID SINGLE-SPIN ASYMMETRY; DEEP-INELASTIC SCATTERING; DIRECT PHOTON
   PRODUCTION; HARD-SCATTERING; PION-PRODUCTION; FRAGMENTATION; AZIMUTHAL;
   QCD
AB We consider the inclusive production of hadrons in lepton-nucleon scattering. For a transversely polarized nucleon this reaction shows a left-right azimuthal asymmetry, which we compute in both TMD and in twist-3 collinear factorization formalisms. All non-perturbative parton correlators of the calculation are fixed through information from other hard processes. Our results for the left-right asymmetry agree in sign with recent data for charged pion production from the HERMES Collaboration and from Jefferson Lab. We discuss similarities and differences of the two formalisms.
C1 Jefferson Lab, Newport News, VA 23606 USA.
RP Prokudin, A (reprint author), Jefferson Lab, 12000 Jefferson Ave, Newport News, VA 23606 USA.
EM prokudin@jlab.org
NR 62
TC 0
Z9 0
U1 0
U2 1
PU E D P SCIENCES
PI CEDEX A
PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A,
   FRANCE
SN 2100-014X
J9 EPJ WEB CONF
PY 2015
VL 85
AR 02028
DI 10.1051/epjconf/20158502028
PG 6
WC Physics, Multidisciplinary
SC Physics
GA BC3PL
UT WOS:000351841100037
ER

PT J
AU Buchmann, LF
   Stamper-Kurn, DM
AF Buchmann, Lukas F.
   Stamper-Kurn, Dan M.
TI The quantum/classical transition in mediated interactions
SO ANNALEN DER PHYSIK
LA English
DT Article
DE Cavity optomechanics; quantum to classical transition; multimode
   optomechanics
ID CAVITY OPTOMECHANICS; QUANTUM; ATOMS
AB Two quantum modes interacting via local couplings to a dissipative bosonic field are investigated theoretically. The model considers two mechanical modes with distinct frequencies coupled optomechanically to the same cavity mode. The dissipative cavity field mediates the interaction between the mechanical modes but also leads to decoherence of the mechanical oscillators. Depending on the ratio between effective interaction strength and dissipation rate, which can be chosen via the pump detuning, the interaction assumes a quantum mechanical or classical character. The distinction between the two regimes is made by the ability of the mediated interaction to correlate the two mechanical modes non-classically. For any cavity decay, there is a regime where the two mechanical modes interact in a non-classical way, which leads us to conclude that optomechanical systems can serve as a model to experimentally study the transition of effective interactions mediated by classical or quantum-mechanical fields.
C1 [Buchmann, Lukas F.; Stamper-Kurn, Dan M.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
   [Stamper-Kurn, Dan M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Buchmann, LF (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
EM lbuchmann@berkeley.edu
RI Stamper-Kurn, Dan/B-5442-2015; 
OI Stamper-Kurn, Dan/0000-0002-4845-5835; Buchmann,
   Lukas/0000-0002-2527-6789
FU SNSF; AFOSR; NSF
FX This work was supported by the SNSF, AFOSR and NSF. LFB would like to
   thank D. Kafri and Y. Chen for useful discussions.
NR 37
TC 6
Z9 6
U1 0
U2 4
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA POSTFACH 101161, 69451 WEINHEIM, GERMANY
SN 0003-3804
EI 1521-3889
J9 ANN PHYS-BERLIN
JI Ann. Phys.-Berlin
PD JAN
PY 2015
VL 527
IS 1-2
SI SI
BP 156
EP 161
DI 10.1002/andp.201400150
PG 6
WC Physics, Multidisciplinary
SC Physics
GA CE2HC
UT WOS:000351634800016
ER

PT J
AU Dickie, DA
   Ulibarri-Sanchez, RP
   Kemp, RA
AF Dickie, Diane A.
   Ulibarri-Sanchez, Raymond P., III
   Kemp, Richard A.
TI Zwitterionic CS2 Adducts of Bis(dialkylphosphino)amines: Syntheses,
   Spectroscopy, and Structures
SO AUSTRALIAN JOURNAL OF CHEMISTRY
LA English
DT Article
ID MOLECULAR-STRUCTURE; CARBON-DISULFIDE; CRYSTAL-STRUCTURES; DIOXIDE;
   COMPLEXES; TELLURIUM; LIGANDS; ION; CO2
AB Both bis(diisopropylphosphino)amine and bis(di-t-butylphosphino)amine react with CS2 to give bright red zwitterionic adducts of the form R2P(CS2)NP(R-2)H (R=Pr-i or Bu-t). The P-H tautomer is the exclusive species present in solution, and there is no evidence of CS2 lability. The tautomeric hydrogen can undergo exchange with deuterium in protic solvents such as CD3OD. The products were characterized by single-crystal X-ray diffraction, IR and multinuclear (H-1, H-2, C-13, P-31) NMR spectroscopies.
C1 [Dickie, Diane A.; Kemp, Richard A.] Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA.
   [Ulibarri-Sanchez, Raymond P., III; 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@unm.edu
RI Dickie, Diane/B-1647-2010
OI Dickie, Diane/0000-0003-0939-3309
FU National Science Foundation [CHE12-13529]; Laboratory Directed Research
   and Development (LDRD) program at Sandia National Laboratories [LDRD
   151300]; Sandia National Laboratories STAR student internship program;
   National Science Foundation CRIF:MU award [CHE04-43580]; NSF
   [CHE08-40523, CHE09-46690]; United States Department of Energy
   [DE-AC04-94AL85000]
FX This work was financially supported by the National Science Foundation
   (grant CHE12-13529) and by the Laboratory Directed Research and
   Development (LDRD) program at Sandia National Laboratories (LDRD 151300)
   and the Sandia National Laboratories STAR student internship program.
   The Bruker X-ray diffractometer was purchased via a National Science
   Foundation CRIF:MU award to the University of New Mexico (CHE04-43580),
   and the NMR spectrometers were upgraded via grants from the NSF
   (CHE08-40523 and CHE09-46690). Sandia is a multiprogram laboratory
   operated by Sandia Corporation, a Lockheed Martin Co., for the United
   States Department of Energy under Contract No. DE-AC04-94AL85000.
NR 30
TC 2
Z9 2
U1 0
U2 6
PU CSIRO PUBLISHING
PI CLAYTON
PA UNIPARK, BLDG 1, LEVEL 1, 195 WELLINGTON RD, LOCKED BAG 10, CLAYTON, VIC
   3168, AUSTRALIA
SN 0004-9425
EI 1445-0038
J9 AUST J CHEM
JI Aust. J. Chem.
PY 2015
VL 68
IS 3
BP 351
EP 356
DI 10.1071/CH14535
PG 6
WC Chemistry, Multidisciplinary
SC Chemistry
GA CE1DG
UT WOS:000351551700002
ER

PT J
AU Visperas, PR
   Winger, JA
   Horton, TM
   Shah, NH
   Aum, DJ
   Tao, A
   Barros, T
   Yan, QR
   Wilson, CG
   Arkin, MR
   Weiss, A
   Kuriyan, J
AF Visperas, Patrick R.
   Winger, Jonathan A.
   Horton, Timothy M.
   Shah, Neel H.
   Aum, Diane J.
   Tao, Alyssa
   Barros, Tiago
   Yan, Qingrong
   Wilson, Christopher G.
   Arkin, Michelle R.
   Weiss, Arthur
   Kuriyan, John
TI Modification by covalent reaction or oxidation of cysteine residues in
   the tandem-SH2 domains of ZAP-70 and Syk can block phosphopeptide
   binding
SO BIOCHEMICAL JOURNAL
LA English
DT Article
DE B-cell; covalent small-molecule inhibitor; hydrogen peroxide (H2O2);
   immunoreceptor tyrosine-based activation motif (ITAM); T-cell
ID T-CELL-RECEPTOR; TYROSINE KINASE ZAP-70; HYDROGEN-PEROXIDE; REDOX
   REGULATION; STRUCTURAL BASIS; SIGNAL-TRANSDUCTION; CRYSTAL-STRUCTURE;
   ANTIGEN RECEPTOR; SH2 INHIBITORS; IN-VIVO
AB Zeta-chain associated protein of 70 kDa (ZAP-70) and spleen tyrosine kinase (Syk) are non-receptor tyrosine kinases that are essential for T-cell and B-cell antigen receptor signalling respectively. They are recruited, via their tandem-SH2 (Src-homology domain 2) domains, to doubly phosphorylated immunoreceptor tyrosine-based activation motifs (ITAMs) on invariant chains of immune antigen receptors. Because of their critical roles in immune signalling, ZAP-70 and Syk are targets for the development of drugs for autoimmune diseases. We show that three thiol-reactive small molecules can prevent the tandem-SH2 domains of ZAP-70 and Syk from binding to phosphorylated ITAMs. We identify a specific cysteine residue in the phosphotyrosine-binding pocket of each protein (Cys39 in ZAP-70, Cys206 in Syk) that is necessary for inhibition by two of these compounds. We also find that ITAMbinding to ZAP-70 and Syk is sensitive to the presence of H2O2 and these two cysteine residues are also necessary for inhibition by H2O2. Our findings suggest a mechanism by which the reactive oxygen species generated during responses to antigen could attenuate signalling through these kinases and may also inform the development of ZAP-70 and Syk inhibitors that bind covalently to their SH2 domains.
C1 [Visperas, Patrick R.; Winger, Jonathan A.; Horton, Timothy M.; Shah, Neel H.; Aum, Diane J.; Tao, Alyssa; Barros, Tiago; Yan, Qingrong; Kuriyan, John] Univ Calif Berkeley, Calif Inst Quantitat Biosci, Dept Mol & Cell Biol, Berkeley, CA 94720 USA.
   [Visperas, Patrick R.; Winger, Jonathan A.; Horton, Timothy M.; Shah, Neel H.; Aum, Diane J.; Tao, Alyssa; Barros, Tiago; Yan, Qingrong; Kuriyan, John] Univ Calif Berkeley, Calif Inst Quantitat Biosci, Dept Chem, Berkeley, CA 94720 USA.
   [Visperas, Patrick R.; Winger, Jonathan A.; Horton, Timothy M.; Shah, Neel H.; Aum, Diane J.; Tao, Alyssa; Barros, Tiago; Yan, Qingrong; Kuriyan, John] Univ Calif Berkeley, Howard Hughes Med Inst, Berkeley, CA 94720 USA.
   [Wilson, Christopher G.; Arkin, Michelle R.] Univ Calif San Francisco, Small Mol Discovery Ctr, Dept Pharmaceut Chem, San Francisco, CA 94158 USA.
   [Weiss, Arthur] Univ Calif San Francisco, Rosalind Russell & Ephrain P Engleman Rheumatol R, Dept Med, San Francisco, CA 94143 USA.
   [Weiss, Arthur] Univ Calif San Francisco, Howard Hughes Med Inst, San Francisco, CA 94143 USA.
   [Kuriyan, John] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
RP Kuriyan, J (reprint author), Univ Calif Berkeley, Calif Inst Quantitat Biosci, Dept Mol & Cell Biol, Berkeley, CA 94720 USA.
EM kuriyan@berkeley.edu
RI Winger, Jonathan/B-3885-2010; 
OI Barros, Tiago/0000-0002-9807-7625; Winger, Jonathan/0000-0003-1413-3384;
   Shah, Neel H/0000-0002-1186-0626
FU National Institute of Arthritis and Musculoskeletal and Skin
   Diseases/National Institutes of Health American Recovery and Reinvest
   Act [1RC2-AR058947-01]; National Institutes of Health/National Cancer
   Institute UC Berkeley Cancer Laboratory training grant [5T32 CA 9179-35]
FX This work was supported by the National Institute of Arthritis and
   Musculoskeletal and Skin Diseases/National Institutes of Health American
   Recovery and Reinvest Act [grant number 1RC2-AR058947-01 (to A.W. and
   J.K.)] and the National Institutes of Health/National Cancer Institute
   UC Berkeley Cancer Laboratory training grant [grant number 5T32 CA
   9179-35 (to P.R.V.)].
NR 42
TC 4
Z9 4
U1 0
U2 14
PU PORTLAND PRESS LTD
PI LONDON
PA CHARLES DARWIN HOUSE, 12 ROGER STREET, LONDON WC1N 2JU, ENGLAND
SN 0264-6021
EI 1470-8728
J9 BIOCHEM J
JI Biochem. J.
PD JAN 1
PY 2015
VL 465
BP 149
EP 161
DI 10.1042/BJ20140793
PN 1
PG 13
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA CE2XN
UT WOS:000351685300012
PM 25287889
ER

PT J
AU Heistermann, M
   Collis, S
   Dixon, MJ
   Giangrande, S
   Helmus, JJ
   Kelley, B
   Koistinen, J
   Michelson, DB
   Peura, M
   Pfaff, T
   Wolff, DB
AF Heistermann, M.
   Collis, S.
   Dixon, M. J.
   Giangrande, S.
   Helmus, J. J.
   Kelley, B.
   Koistinen, J.
   Michelson, D. B.
   Peura, M.
   Pfaff, T.
   Wolff, D. B.
TI THE EMERGENCE OF OPEN-SOURCE SOFTWARE FOR THE WEATHER RADAR COMMUNITY
SO BULLETIN OF THE AMERICAN METEOROLOGICAL SOCIETY
LA English
DT Article
ID C-BAND RADAR; REAL-TIME; ATTENUATION CORRECTION; RAINFALL ESTIMATION;
   DIFFERENTIAL PHASE; MOUNTAINOUS REGION; BEAM BLOCKAGE; IDENTIFICATION;
   ALGORITHMS; RETRIEVAL
AB Weather radar analysis has become increasingly sophisticated over the past 50 years, and efforts to keep software up to date have generally lagged behind the needs of the users. We argue that progress has been impeded by the fact that software has not been developed and shared as a community.
   Recently, the situation has been changing. In this paper, the developers of a number of open-source software (OSS) projects highlight the potential of OSS to advance radar-related research. We argue that the community-based development of OSS holds the potential to reduce duplication of efforts and to create transparency in implemented algorithms while improving the quality and scope of the software. We also conclude that there is sufficiently mature technology to support collaboration across different software projects. This could allow for consolidation toward a set of interoperable software platforms, each designed to accommodate very specific user requirements.
C1 [Heistermann, M.] Univ Potsdam, Inst Earth & Environm Sci, D-14476 Potsdam, Germany.
   [Collis, S.; Helmus, J. J.] Argonne Natl Lab, Argonne, IL 60439 USA.
   [Dixon, M. J.] Natl Ctr Atmospher Res, Boulder, CO 80307 USA.
   [Giangrande, S.] Brookhaven Natl Lab, Biol Environm & Climate Sci Dept, Upton, NY 11973 USA.
   [Kelley, B.; Wolff, D. B.] NASA, Goddard Space Flight Ctr, Wallops Flight Facil, Wallops Isl, VA 23337 USA.
   [Koistinen, J.; Peura, M.] Finnish Meteorol Inst, FIN-00101 Helsinki, Finland.
   [Michelson, D. B.] Swedish Meteorol & Hydrol Inst, S-60176 Norrkoping, Sweden.
   [Pfaff, T.] Univ Stuttgart, Inst Wasser & Umweltsyst Modellie, D-70174 Stuttgart, Germany.
RP Heistermann, M (reprint author), Univ Potsdam, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany.
EM maik.heistermann@uni-potsdam.de
RI Giangrande, Scott/I-4089-2016
OI Giangrande, Scott/0000-0002-8119-8199
FU U.S. Federal Aviation Administration; U.S. National Science Foundation;
   European Union (European Regional Development Fund); European Union
   (European Neighbourhood and Partnership Instrument); U.S. Department of
   Energy, Office of Science, Office of Biological and Environmental
   Research [DE-AC02-06CH11357]; Office of Biological and Environmental
   Research (OBER) of the U.S. Department of Energy (DOE) as part of ARM;
   German Federal Ministry for Research and Education within the PROGRESS
   project; NASA's Precipitation Measurement Missions program
FX The development of TITAN was funded by the U.S. Federal Aviation
   Administration. The development of LROSE is funded by the U.S. National
   Science Foundation. BALTRAD software has been developed as part of the
   BALTRAD and BALTRAD+ projects that have been partly financed by the
   European Union (European Regional Development Fund and European
   Neighbourhood and Partnership Instrument). Argonne National Laboratory's
   work was supported by the U.S. Department of Energy, Office of Science,
   Office of Biological and Environmental Research, under Contract
   DE-AC02-06CH11357. This work has been supported by the Office of
   Biological and Environmental Research (OBER) of the U.S. Department of
   Energy (DOE) as part of ARM. The development of wradlib was partly
   funded by the German Federal Ministry for Research and Education within
   the PROGRESS project, The development of RSL and RSL-in-IDL were
   supported by NASA's Precipitation Measurement Missions program. The
   authors thank Jonathan J. Gourley, Norman Donaldson, and Marco Borga who
   reviewed this paper and who substantially contributed to its
   improvement.
NR 51
TC 7
Z9 7
U1 0
U2 6
PU AMER METEOROLOGICAL SOC
PI BOSTON
PA 45 BEACON ST, BOSTON, MA 02108-3693 USA
SN 0003-0007
EI 1520-0477
J9 B AM METEOROL SOC
JI Bull. Amer. Meteorol. Soc.
PD JAN
PY 2015
VL 96
IS 1
BP 117
EP 128
DI 10.1175/BAMS-D-13-00240.1
PG 12
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CE0FA
UT WOS:000351478700016
ER

PT J
AU Wu, QY
   Xiong, SM
   Shen, PC
   Zhao, S
   Li, Y
   Su, D
   Orlov, A
AF Wu, Qiyuan
   Xiong, Shangmin
   Shen, Peichuan
   Zhao, Shen
   Li, Yan
   Su, Dong
   Orlov, Alexander
TI Exceptional activity of sub-nm Pt clusters on CdS for photocatalytic
   hydrogen production: a combined experimental and first-principles study
SO CATALYSIS SCIENCE & TECHNOLOGY
LA English
DT Article
ID HIGH QUANTUM EFFICIENCY; VISIBLE-LIGHT; H-2-PRODUCTION PERFORMANCE;
   NOBLE-METAL; FUEL-CELLS; PT-PDS/CDS; WATER; GENERATION; EVOLUTION;
   CATALYSTS
C1 [Wu, Qiyuan; Xiong, Shangmin; Shen, Peichuan; Zhao, Shen; Li, Yan; Su, Dong; Orlov, Alexander] SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA.
   [Li, Yan] Brookhaven Natl Lab, Computat Sci Ctr, Upton, NY 11973 USA.
   [Su, Dong] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
RP Orlov, A (reprint author), SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA.
EM alexander.orlov@stonybrook.edu
RI Su, Dong/A-8233-2013
OI Su, Dong/0000-0002-1921-6683
FU NSF DMR award [1231586]; U.S. Department of Energy, Office of Basic
   Energy Sciences [DE-AC02-98CH10086]; Office of Science of the U.S.
   Department of Energy [DE-AC02-05CH11231]
FX Alexander Orlov would like to acknowledge financial support from the NSF
   DMR award #1231586. Work performed by Shangmin Xiong, Yan Li and Dong Su
   was supported by the U.S. Department of Energy, Office of Basic Energy
   Sciences, under contract no. DE-AC02-98CH10086. TEM measurements and DFT
   calculations were carried out at the Center for Functional Nanomaterials
   at Brookhaven National Laboratory, which is supported by the U.S.
   Department of Energy, Office of Basic Energy Sciences, under contract
   no. DE-AC02-98CH10886. This research also 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 would also like to
   thank Dr. Mike White for his help in the XPS experiment.
NR 36
TC 3
Z9 3
U1 2
U2 27
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 4
BP 2059
EP 2064
DI 10.1039/c4cy01563k
PG 6
WC Chemistry, Physical
SC Chemistry
GA CE3QH
UT WOS:000351742700005
ER

PT J
AU Lu, HF
   Zhang, PF
   Qiao, ZA
   Zhang, JS
   Zhu, HY
   Chen, JH
   Chen, YF
   Dai, S
AF Lu, Hanfeng
   Zhang, Pengfei
   Qiao, Zhen-An
   Zhang, Jinshui
   Zhu, Huiyuan
   Chen, Jihua
   Chen, Yinfei
   Dai, Sheng
TI Ionic liquid-mediated synthesis of meso-scale porous
   lanthanum-transition-metal perovskites with high CO oxidation
   performance
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID OXYGEN REDUCTION CATALYSTS; HIGH-SURFACE-AREA; STRUCTURAL STABILITY;
   MESOPOROUS SILICA; LACOO3 PEROVSKITE; COMBUSTION; NANOPARTICLES;
   TEMPLATE; CARBON; LAMNO3
AB Lanthanum-transition-metal perovskites with robust meso-scale porous frameworks (meso-LaMO3) are synthesized through the use of ionic liquids. The resultant samples demonstrate a rather high activity for CO oxidation, by taking advantage of unique nanostructure-derived benefits. This synthesis strategy opens up a new opportunity for preparing functional mesoporous complex oxides of various compositions.
C1 [Lu, Hanfeng; Chen, Yinfei] Zhejiang Univ Technol, Inst Catalyt React Engn, Coll Chem Engn, Hangzhou 310014, Zhejiang, Peoples R China.
   [Lu, Hanfeng; Zhang, Pengfei; Qiao, Zhen-An; Zhang, Jinshui; Zhu, Huiyuan; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
   [Chen, Jihua] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN USA.
   [Chen, Jihua] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN USA.
   [Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.
RP Lu, HF (reprint author), Zhejiang Univ Technol, Inst Catalyt React Engn, Coll Chem Engn, Hangzhou 310014, Zhejiang, Peoples R China.
EM luhf@zjut.edu.cn; dais@ornl.gov
RI Chen, Jihua/F-1417-2011; Lu, Hanfeng/D-1017-2014; Dai,
   Sheng/K-8411-2015; Zhang, Pengfei/I-5484-2013; zhang,
   Jinshui/D-9749-2016; 
OI Chen, Jihua/0000-0001-6879-5936; Dai, Sheng/0000-0002-8046-3931; zhang,
   Jinshui/0000-0003-4649-6526; Qiao, Zhen-An/0000-0001-6064-9360
FU U.S. Department of Energy, Office of Science, Basic Energy Sciences,
   Chemical Sciences, Geosciences, and Biosciences Division; Natural
   Science Foundation of China [21107096]; Natural Science Foundation of
   Zhejiang province [LY14E080008]; Commission of Science and Technology of
   Zhejiang province [2013C03021]
FX This work was supported by the U.S. Department of Energy, Office of
   Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and
   Biosciences Division, the Natural Science Foundation of China (No.
   21107096). HL and YC were supported in part by the Natural Science
   Foundation of Zhejiang province (No. LY14E080008) and the Commission of
   Science and Technology of Zhejiang province (No. 2013C03021).
NR 47
TC 8
Z9 8
U1 16
U2 123
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 27
BP 5910
EP 5913
DI 10.1039/c5cc00534e
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CE2QN
UT WOS:000351660500024
PM 25727232
ER

PT J
AU Chen, XY
   Li, H
   Yin, PC
   Liu, TB
AF Chen, Xinyue
   Li, Hui
   Yin, Panchao
   Liu, Tianbo
TI Design of polystyrene latex particles covered with polyoxometalate
   clusters via multiple covalent bonding
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID GOLD NANOPARTICLES; TRANSITION-METAL; ORGANIC HYBRID; OXIDATION;
   CATALYSTS; WATER; SURFACTANTS; REACTIVITY; NANOSCALE; MONOLAYER
AB Polyoxometalates (POMs) covalently functionalized with methyl methacrylate groups were applied as surfactants in the emulsion polymerization reaction of styrene. Due to the copolymerization of the methyl methacrylate groups and the styrene monomers, the polyoxometalate clusters are covalently grafted onto the surface of polystyrene latex nanoparticles. Such latex particles are fully covered with catalytic POM clusters and might serve as quasi-homogeneous catalysts.
C1 [Chen, Xinyue; Li, Hui; Yin, Panchao; Liu, Tianbo] Univ Akron, Dept Polymer Sci, Akron, OH 44325 USA.
   [Yin, Panchao] Oak Ridge Natl Lab, Neutron Sci Directorate, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA.
RP Yin, PC (reprint author), Univ Akron, Dept Polymer Sci, Akron, OH 44325 USA.
EM yinp@ornl.gov; pyin@uakron.edu; tliu@uakron.edu
RI Yin, Panchao/J-3322-2013; Liu, Tianbo/D-8915-2017
OI Yin, Panchao/0000-0003-2902-8376; Liu, Tianbo/0000-0002-8181-1790
FU NSF [CHE1305756]; University of Akron; Neutron Science Directorate in
   Oak Ridge National Laboratory; Office of Science of the US Department of
   Energy [DE-AC05-00OR22725]
FX This work was supported by NSF (CHE1305756) and the University of Akron.
   Panchao Yin acknowledges the Clifford G. Shull Fellowship support from
   Neutron Science Directorate in Oak Ridge National Laboratory, which is
   supported by the Office of Science of the US Department of Energy under
   Contract No. DE-AC05-00OR22725.
NR 40
TC 3
Z9 4
U1 6
U2 29
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 28
BP 6104
EP 6107
DI 10.1039/c5cc00239g
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CE4YL
UT WOS:000351836300010
PM 25743436
ER

PT J
AU Weiss, CJ
   Wiedner, ES
   Roberts, JAS
   Appel, AM
AF Weiss, Charles J.
   Wiedner, Eric S.
   Roberts, John A. S.
   Appel, Aaron M.
TI Nickel phosphine catalysts with pendant amines for electrocatalytic
   oxidation of alcohols
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID CARBON; ENERGY; ELECTROOXIDATION; ACETONITRILE; REDUCTION; COMPLEXES;
   CHEMICALS; EFFICIENT; BASICITY; STORAGE
AB Nickel phosphine complexes with pendant amines have been found to be electrocatalysts for the oxidation of primary and secondary alcohols, with turnover frequencies as high as 3.3 s(-1). These complexes are the first electrocatalysts for alcohol oxidation based on non-precious metals, which will be critical for use in fuel cells.
C1 [Weiss, Charles J.; Wiedner, Eric S.; Roberts, John A. S.; Appel, Aaron M.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Appel, AM (reprint author), Pacific NW Natl Lab, POB 999,MS K2-57, Richland, WA 99352 USA.
EM aaron.appel@pnnl.gov
OI Wiedner, Eric/0000-0002-7202-9676; Appel, Aaron/0000-0002-5604-1253
FU U.S. Department of Energy, Office of Science, Office of Basic Energy
   Sciences, Division of Chemical Sciences, Geosciences Bio-sciences;
   Center for Molecular Electrocatalysis, Energy Frontier Research Center -
   U.S. Department of Energy, Office of Science
FX The research by CJW, ESW, and AMA was supported by the U.S. Department
   of Energy, Office of Science, Office of Basic Energy Sciences, Division
   of Chemical Sciences, Geosciences & Bio-sciences. The research by JASR
   was supported as part of the Center for Molecular Electrocatalysis, an
   Energy Frontier Research Center funded by the U.S. Department of Energy,
   Office of Science. Pacific Northwest National Laboratory is operated by
   Battelle for the U.S. Department of Energy.
NR 25
TC 14
Z9 14
U1 3
U2 17
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 28
BP 6172
EP 6174
DI 10.1039/c5cc01107h
PG 3
WC Chemistry, Multidisciplinary
SC Chemistry
GA CE4YL
UT WOS:000351836300028
PM 25753760
ER

PT J
AU Pan, BF
   Zhang, JJ
   Huang, JH
   Vaughey, JT
   Zhang, L
   Han, SD
   Burrell, AK
   Zhang, ZC
   Liao, C
AF Pan, Baofei
   Zhang, Junjie
   Huang, Jinhua
   Vaughey, John T.
   Zhang, Lu
   Han, Sang-Don
   Burrell, Anthony K.
   Zhang, Zhengcheng
   Liao, Chen
TI A Lewis acid-free and phenolate-based magnesium electrolyte for
   rechargeable magnesium batteries
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID ARYLOXIDES; STABILITY; CATHODE; SALTS
AB A novel Lewis acid-free and phenolate-based magnesium electrolyte has been established. The excellent reversibility and stability of this electrolyte in battery cycling render this novel Lewis acid-free synthetic approach as a highly promising alternative for the development of highly anodically stable magnesium electrolytes for rechargeable magnesium batteries.
C1 [Pan, Baofei; Huang, Jinhua; Vaughey, John T.; Zhang, Lu; Han, Sang-Don; Burrell, Anthony K.; Zhang, Zhengcheng; Liao, Chen] Argonne Natl Lab, Joint Ctr Energy Storage Res, Lemont, IL 60439 USA.
   [Pan, Baofei; Huang, Jinhua; Vaughey, John T.; Zhang, Lu; Han, Sang-Don; Burrell, Anthony K.; Zhang, Zhengcheng; Liao, Chen] Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA.
   [Zhang, Junjie] Argonne Natl Lab, Div Mat Sci, Lemont, IL 60439 USA.
RP Liao, C (reprint author), Argonne Natl Lab, Joint Ctr Energy Storage Res, 9700 S Cass Ave, Lemont, IL 60439 USA.
EM liaoc@anl.gov
RI Pan, Baofei/H-2867-2015; Zhang, junjie/C-4129-2008; 
OI Zhang, junjie/0000-0002-5561-1330; 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 laboratory
   [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. 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.
NR 20
TC 12
Z9 12
U1 5
U2 71
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 28
BP 6214
EP 6217
DI 10.1039/c5cc01225b
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CE4YL
UT WOS:000351836300039
PM 25758092
ER

PT J
AU Subbarao, U
   Jana, R
   Chondroudi, M
   Balasubramanian, M
   Kanatzidis, MG
   Peter, SC
AF Subbarao, Udumula
   Jana, Rajkumar
   Chondroudi, Maria
   Balasubramanian, Mahalingam
   Kanatzidis, Mercouri G.
   Peter, Sebastian C.
TI Yb7Ni4InGe12: a quaternary compound having mixed valent Yb atoms grown
   from indium flux
SO DALTON TRANSACTIONS
LA English
DT Article
ID X-RAY ABSORPTION; CRYSTAL-STRUCTURE; LIQUID INDIUM; EXPLORATORY
   SYNTHESIS; METAL FLUX; INTERMETALLIC COMPOUNDS; ORDERED SUPERSTRUCTURE;
   NEUTRON-DIFFRACTION; ALUMINUM SILICIDES; TERNARY SILICIDES
AB The new intermetallic compound Yb7Ni4InGe12 was obtained as large silver needle shaped single crystals from reactive indium flux. Single crystal X-ray diffraction suggests that Yb7Ni4InGe12 crystallizes in the Yb7Ni4InGe12 structure type, and tetragonal space group P4/m and lattice constants are a = b = 10.291(2) angstrom and c = 4.1460(8)angstrom. The crystal structure of Yb7Ni4InGe12 consists of columnar units of three different types of channels filled with the Yb atoms. The crystal structure of Yb7Ni4InGe12 is closely related to Yb5Ni4Ge10. The effective magnetic moment obtained from the magnetic susceptibility measurements in the temperature range 200-300 K is 3.66 mu(B)/Yb suggests mixed/intermediate valence behavior of ytterbium atoms. X-ray absorption near edge spectroscopy (XANES) confirms that Yb7Ni4InGe12 exhibits mixed valence.
C1 [Subbarao, Udumula; Jana, Rajkumar; Peter, Sebastian C.] Jawaharlal Nehru Ctr Adv Sci Res, New Chem Unit, Bangalore 560064, Karnataka, India.
   [Chondroudi, Maria; Kanatzidis, Mercouri G.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA.
   [Balasubramanian, Mahalingam] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
   [Kanatzidis, Mercouri G.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA.
RP Peter, SC (reprint author), Jawaharlal Nehru Ctr Adv Sci Res, New Chem Unit, Bangalore 560064, Karnataka, India.
EM m-kanatzidis@northwestern.edu; sebastiancp@jncasr.ac.in
FU Jawaharlal Nehru Centre for Advanced Scientific Research, Sheikh Saqr
   Laboratory and Department of Science and Technology (DST), India;
   JNCASR; DST [SR/S2/RJN-24/2010]; U.S. Department of Energy, Office of
   Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; U.S.
   Department of Energy (DOE)
FX We thank Jawaharlal Nehru Centre for Advanced Scientific Research,
   Sheikh Saqr Laboratory and Department of Science and Technology (DST),
   India for the financial support. U.S. thanks CSIR and R. J thanks JNCASR
   and DST for research fellowship. S. C. P thanks DST for the Ramanujan
   fellowship (Grant SR/S2/RJN-24/2010). Research at Argonne National
   Laboratory is supported by the U.S. Department of Energy, Office of
   Science, Office of Basic Energy Sciences, under Contract no.
   DE-AC02-06CH11357. We thank Prof. C. N. R. Rao for his constant support
   and encouragement. XSD/PNC facilities and research at these facilities
   are supported by the U.S. Department of Energy (DOE) and its founding
   institutions.
NR 82
TC 3
Z9 3
U1 4
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 12
BP 5797
EP 5804
DI 10.1039/c4dt03783a
PG 8
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CD9SS
UT WOS:000351439200057
PM 25714934
ER

PT J
AU Ansari, SA
   Mohapatra, PK
   Verboom, W
   Zhang, ZC
   Dau, PD
   Gibson, JK
   Rao, LF
AF Ansari, Seraj A.
   Mohapatra, Prasanta K.
   Verboom, Willem
   Zhang, Zhicheng
   Dau, Phuong D.
   Gibson, John K.
   Rao, Linfeng
TI Binding of pyrazine-functionalized calix[4]arene ligands with
   lanthanides in an ionic liquid: thermodynamics and coordination modes
SO DALTON TRANSACTIONS
LA English
DT Article
ID F-ELEMENTS; PHOSPHORUS PRONUCLEOPHILES; EQUILIBRIUM-CONSTANTS; UNUSUAL
   COMPLEXATION; EXTRACTION; DIGLYCOLAMIDES; ACTINIDE; EUROPIUM;
   LUMINESCENCE; RECOGNITION
AB The complexation of representative lanthanides with three calix[4]arenes functionalized with four pyrazine pendent arms containing different substituents such as carbamoyl dioctyl (L-I), diisopropyl phosphonate (L-II), and diphenyl phosphoryl (L-III) was investigated in water-saturated 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide (BumimTf(2)N) by absorption spectroscopy, luminescence spectroscopy, and microcalorimetry. All three ligands form 1 : 1 ML complexes (M = Eu3+ and L = ligand), and the stability constants (log beta) follow the order: L-I (-1.38 +/- 0.66) << L-II (3.71 +/- 0.02) < L-III (7.47 +/- 0.03), similar to the trend in the metal distribution coefficients in solvent extraction using these ligands as extractants. The enthalpy of complexation, determined by microcalorimetry, shows that the complexation of lanthanides with these bulky ligands is exothermic, and proceeds via replacement of water molecules from the primary coordination spheres. The 1 : 1 stoichiometry of the ML complexes was confirmed by electrospray ionization mass spectrometry. Results from optical absorption, luminescence and P-31-NMR spectroscopy suggest that, out of four pendent arms on the rigid calixarene platform, only two arms coordinate with the lanthanide ion and each arm is tridentate. The influence of structural features of the ligand on the complexation of lanthanides is explained with the help of thermodynamic parameters.
C1 [Ansari, Seraj A.; Zhang, Zhicheng; Dau, Phuong D.; Gibson, John K.; Rao, Linfeng] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
   [Ansari, Seraj A.; Mohapatra, Prasanta K.] Bhabha Atom Res Ctr, Div Radiochem, Bombay 400085, Maharashtra, India.
   [Verboom, Willem] Univ Twente, Inst Nanotechnol, Lab Mol Nanofabricat, NL-7500 AE Enschede, Netherlands.
RP Rao, LF (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
EM LRao@lbl.gov
FU Office of Science, Office of Basic Energy Science of the U.S. Department
   of Energy (DOE) at LBNL [DE-AC02-05CH11231]; Indo-US Science &
   Technology Forum (IUSSTF)
FX This work was supported by the Director, Office of Science, Office of
   Basic Energy Science of the U.S. Department of Energy (DOE), under
   contract no. DE-AC02-05CH11231 at LBNL. SAA acknowledges the Indo-US
   Science & Technology Forum (IUSSTF) for awarding a fellowship.
NR 24
TC 4
Z9 4
U1 6
U2 40
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 14
BP 6416
EP 6422
DI 10.1039/c5dt00049a
PG 7
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CE3QT
UT WOS:000351744000015
PM 25747665
ER

PT S
AU Pratt, ST
   Jungen, C
AF Pratt, S. T.
   Jungen, Ch.
BE Schneider, IF
   Dulieu, O
   Robert, J
TI General features of the dissociative recombination of polyatomic
   molecules
SO DR2013: NINTH INTERNATIONAL CONFERENCE ON DISSOCIATIVE RECOMBINATION:
   THEORY, EXPERIMENT, AND APPLICATIONS
SE EPJ Web of Conferences
LA English
DT Proceedings Paper
CT 9th International Conference on Dissociative Recombination: Theory,
   Experiment, and Applications
CY JUL 07-12, 2013
CL Paris, FRANCE
AB We discuss some aspects of a simple expression for the low-energy dissociative recombination cross section that applies when the recombination process is dominated by the indirect mechanism. In most previous applications, this expression has been applied to capture into vibrationally excited Rydberg states with the assumption that capture is always followed by prompt dissociation. Here we consider the dissociative recombination of larger polyatomic ions and electrons. More specifically, we consider capture into electronically core-excited Rydberg states, and begin to assess its potential importance for larger systems.
C1 [Pratt, S. T.] Argonne Natl Lab, Argonne, IL 60439 USA.
   [Jungen, Ch.] Univ Paris 11, Lab Aime Cotton CNRS, F-91405 Orsay, France.
   [Jungen, Ch.] UCL, Dept Phys & Astron, London WC1E 6BT, England.
RP Pratt, ST (reprint author), Argonne Natl Lab, Bldg 200, Argonne, IL 60439 USA.
EM stpratt@anl.gov
NR 25
TC 0
Z9 0
U1 0
U2 2
PU E D P SCIENCES
PI CEDEX A
PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A,
   FRANCE
SN 2100-014X
J9 EPJ WEB CONF
PY 2015
VL 84
AR 04001
DI 10.1051/epjconf/20158404001
PG 5
WC Chemistry, Physical; Physics, Multidisciplinary
SC Chemistry; Physics
GA BC3PG
UT WOS:000351835100012
ER

PT J
AU Mason, CW
   Lange, F
   Saravanan, K
   Lin, F
   Nordlund, D
AF Mason, Chad W.
   Lange, Felix
   Saravanan, Kuppan
   Lin, Feng
   Nordlund, Dennis
TI Beyond Divalent Copper: A Redox Couple for Sodium Ion Battery Cathode
   Materials
SO ECS ELECTROCHEMISTRY LETTERS
LA English
DT Article
ID RAY-ABSORPTION-SPECTROSCOPY; LI-ION; ELECTRODE; ALPHA-NAFEO2; P2-TYPE;
   OXIDES
AB A P2-layered oxide using copper as the active redox metal has been discovered. It has a composition of Na2/3Cu1/3Mn2/3O2, and can withstand a thousand cycles, maintaining 61% of its original capacity. We demonstrate that copper can enable not only high voltage, but also excellent stability. This work opens up a new avenue of oxide design for high energy, cost effective battery systems. (C) The Author(s) 2015. Published by ECS.
C1 [Mason, Chad W.; Lange, Felix] TUM CREATE, Singapore 138602, Singapore.
   [Saravanan, Kuppan; Lin, Feng] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
   [Nordlund, Dennis] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA.
RP Mason, CW (reprint author), TUM CREATE, Singapore 138602, Singapore.
EM chadwmason@gmail.com
RI Nordlund, Dennis/A-8902-2008
OI Nordlund, Dennis/0000-0001-9524-6908
FU Singapore National Research Foundation (NRF) through Campus for Research
   Excellence and Technological Enterprise (CREATE) program; Stanford
   Synchrotron Radiation Lightsource, Directorate of SLAC National
   Accelerator Laboratory; U.S. Department of Energy Office of Science
FX The present work was supported by the Singapore National Research
   Foundation (NRF) through its Campus for Research Excellence and
   Technological Enterprise (CREATE) program. 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. Guidance and support from Dr. Guoying Chen and Dr.
   Marca Doeff at LBNL is greatly appreciated. We thank Arun
   Nagasubramanian, Steffen Schluter, Shahnaz Ghasemi, Heryani Ahmad, Irina
   Gocheva, and Denis Yu for discussions and support. We also thank Dr.
   Ryan Davis for assisting with the synchrotron experiments.
NR 30
TC 0
Z9 0
U1 5
U2 34
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 2162-8726
EI 2162-8734
J9 ECS ELECTROCHEM LETT
JI ECS Electrochem. Lett.
PY 2015
VL 4
IS 5
BP A1
EP A4
DI 10.1149/2.0041505ee1
PG 4
WC Electrochemistry; Materials Science, Multidisciplinary
SC Electrochemistry; Materials Science
GA CE3CJ
UT WOS:000351701600001
ER

PT B
AU Edelstein, FS
AF Edelstein, Frederick S.
BE Cooper, BS
   Cibulka, JG
   Fusarelli, LD
TI ADVOCATES AND PARTNERS FOR EDUCATION EXCELLENCE A 21st-Century Role for
   Mayors
SO HANDBOOK OF EDUCATION POLITICS AND POLICY, 2ND EDITION
LA English
DT Article; Book Chapter
C1 [Edelstein, Frederick S.] US DOE, Washington, DC 20585 USA.
NR 39
TC 0
Z9 0
U1 0
U2 0
PU ROUTLEDGE
PI ABINGDON
PA 2 PARK SQ, MILTON PARK, ABINGDON OX14 4RN, OXFORD, ENGLAND
BN 978-0-415-66044-0; 978-0-203-07410-7; 978-0-415-66042-6
PY 2015
BP 62
EP 85
PG 24
WC Education & Educational Research; Public Administration
SC Education & Educational Research; Public Administration
GA BB9SS
UT WOS:000348597900004
ER

PT J
AU Duan, S
   Peisert, S
   Levitt, KN
AF Duan, Sisi
   Peisert, Sean
   Levitt, Karl N.
TI hBFT: Speculative Byzantine Fault Tolerance with Minimum Cost
SO IEEE TRANSACTIONS ON DEPENDABLE AND SECURE COMPUTING
LA English
DT Article
DE Distributed systems; client/server; fault tolerance; state machine
   replication
ID ASYNCHRONOUS CONSENSUS; FAILURE DETECTOR; REPLICATION; SECURITY
AB We present hBFT, a hybrid, Byzantine fault-tolerant, replicated state machine protocol with optimal resilience. Under normal circumstances, hBFT uses speculation, i.e., replicas directly adopt the order from the primary and send replies to the clients. As in prior work such as Zyzzyva, when replicas are out of order, clients can detect the inconsistency and help replicas converge on the total ordering. However, we take a different approach than previous work that has four distinct benefits: it requires many fewer cryptographic operations, it moves critical jobs to the clients with no additional costs, faulty clients can be detected and identified, and performance in the presence of client participation will not degrade as long as the primary is correct. The correctness is guaranteed by a three-phase checkpoint subprotocol similar to PBFT, which is tailored to our needs. The protocol is triggered by the primary when a certain number of requests are executed or by clients when they detect an inconsistency.
C1 [Duan, Sisi; Peisert, Sean; Levitt, Karl N.] Univ Calif Davis, Dept Comp Sci, Davis, CA 95616 USA.
   [Peisert, Sean] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Duan, S (reprint author), Univ Calif Davis, Dept Comp Sci, Davis, CA 95616 USA.
EM sduan@cs.ucdavis.edu; peisert@cs.ucdavis.edu; levitt@cs.ucdavis.edu
FU National Science Foundation [CCF-1018871]
FX The authors would like to thank Matt Bishop, Jeff Rowe, Haibin Zhang,
   Hein Meling, Tiancheng Chang, and Leander Jehi for their helpful
   comments and contributions to the paper. This research was based on work
   supported by the National Science Foundation under Grant Number
   CCF-1018871. Any opinions, findings, and conclusions or recommendations
   expressed in this material are those of the authors and do not
   necessarily reflect those of the National Science Foundation.
NR 33
TC 2
Z9 2
U1 0
U2 2
PU IEEE COMPUTER SOC
PI LOS ALAMITOS
PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA
SN 1545-5971
EI 1941-0018
J9 IEEE T DEPEND SECURE
JI IEEE Trans. Dependable Secur. Comput.
PD JAN-FEB
PY 2015
VL 12
IS 1
BP 58
EP 70
DI 10.1109/TDSC.2014.2312331
PG 13
WC Computer Science, Hardware & Architecture; Computer Science, Information
   Systems; Computer Science, Software Engineering
SC Computer Science
GA CE7XC
UT WOS:000352054200005
ER

PT J
AU Lund, CH
   Bromley, JR
   Stenbaek, A
   Rasmussen, RE
   Scheller, HV
   Sakuragi, Y
AF Lund, Christian H.
   Bromley, Jennifer R.
   Stenbaek, Anne
   Rasmussen, Randi E.
   Scheller, Henrik V.
   Sakuragi, Yumiko
TI A reversible Renilla luciferase protein complementation assay for rapid
   identification of protein-protein interactions reveals the existence of
   an interaction network involved in xyloglucan biosynthesis in the plant
   Golgi apparatus
SO JOURNAL OF EXPERIMENTAL BOTANY
LA English
DT Article
DE Arabidopsis thaliana; glycosyltransferase; Golgi apparatus; Nicotiana
   benthamiana; plant cell wall; polysaccharides; protein-protein
   interaction; Renilla luciferase; type II membrane protein; xyloglucan
ID CELL-WALL BIOSYNTHESIS; GREEN FLUORESCENT PROTEIN; RESONANCE
   ENERGY-TRANSFER; GLUCAN SYNTHASE CSLC4; INTERACTIONS IN-VIVO;
   MEMBRANE-PROTEIN; GLUCURONOXYLAN BIOSYNTHESIS; UDP-ARABINOFURANOSE;
   FUNCTIONAL GENOMICS; ENZYME COMPLEXES
AB A growing body of evidence suggests that protein-protein interactions (PPIs) occur amongst glycosyltransferases (GTs) required for plant glycan biosynthesis (e.g. cell wall polysaccharides and N-glycans) in the Golgi apparatus, and may control the functions of these enzymes. However, identification of PPIs in the endomembrane system in a relatively fast and simple fashion is technically challenging, hampering the progress in understanding the functional coordination of the enzymes in Golgi glycan biosynthesis. To solve the challenges, we adapted and streamlined a reversible Renilla luciferase protein complementation assay (Rluc-PCA), originally reported for use in human cells, for transient expression in Nicotiana benthamiana. We tested Rluc-PCA and successfully identified luminescence complementation amongst Golgi-localizing GTs known to form a heterodimer (GAUT1 and GAUT7) and those which homooligomerize (ARAD1). In contrast, no interaction was shown between negative controls (e.g. GAUT7, ARAD1, IRX9). Rluc-PCA was used to investigate PPIs amongst Golgi-localizing GTs involved in biosynthesis of hemicelluloses. Although no PPI was identified among six GTs involved in xylan biosynthesis, Rluc-PCA confirmed three previously proposed interactions and identified seven novel PPIs amongst GTs involved in xyloglucan biosynthesis. Notably, three of the novel PPIs were confirmed by a yeast-based split-ubiquitin assay. Finally, Gateway-enabled expression vectors were generated, allowing rapid construction of fusion proteins to the Rluc reporters and epitope tags. Our results show that Rluc-PCA coupled with transient expression in N. benthamiana is a fast and versatile method suitable for analysis of PPIs between Golgi resident proteins in an easy and mid-throughput fashion in planta.
C1 [Lund, Christian H.; Bromley, Jennifer R.; Stenbaek, Anne; Rasmussen, Randi E.; Sakuragi, Yumiko] Univ Copenhagen, Dept Plant Biol & Biotechnol, DK-1871 Frederiksberg, Denmark.
   [Bromley, Jennifer R.; Scheller, Henrik V.] Joint BioEnergy Inst, Feedstocks Div, Emeryville, CA 94608 USA.
   [Bromley, Jennifer R.; Scheller, Henrik V.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
   [Scheller, Henrik V.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA.
RP Sakuragi, Y (reprint author), Univ Copenhagen, Dept Plant Biol & Biotechnol, DK-1871 Frederiksberg, Denmark.
EM ysa@plen.ku.dk
RI Bromley, Jennifer/C-6632-2015; Scheller, Henrik/A-8106-2008; 
OI Scheller, Henrik/0000-0002-6702-3560; Bromley,
   Jennifer/0000-0002-2333-1238; Sakuragi, Yumiko/0000-0002-9405-5197
FU Danish Advanced Technology Foundation [001-2011-4]; Danish Council for
   Strategic Research [12-131834]; Nordic Research Energy (AquaFEED) [24];
   European Union [ENERGY-2010-1, 256808]; People Programme Marie Curie
   Actions (PHOTO. COMM) [317184]; U.S. Department of Energy Office of
   Science; U.S. Department of Energy Office of Biological and
   Environmental Research [DE-AC02-05CH11231]
FX This work was supported by the Danish Advanced Technology Foundation
   (Biomass for the 21st century, grant number 001-2011-4); The Danish
   Council for Strategic Research (Plant Power, grant number 12-131834);
   Nordic Research Energy (AquaFEED, grant number 24); European Union's
   Seventh Framework Programme FP7 (ENERGY-2010-1 DirectFuel, grant number
   256808); The People Programme Marie Curie Actions (PHOTO. COMM, grant
   number 317184), and The U.S. Department of Energy Office of Science and
   Office of Biological and Environmental Research (contract no.
   DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the
   U.S. Department of Energy).
NR 71
TC 7
Z9 7
U1 4
U2 16
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 0022-0957
EI 1460-2431
J9 J EXP BOT
JI J. Exp. Bot.
PD JAN
PY 2015
VL 66
IS 1
BP 85
EP 97
DI 10.1093/jxb/eru401
PG 13
WC Plant Sciences
SC Plant Sciences
GA CE2QR
UT WOS:000351660900008
PM 25326916
ER

PT J
AU Huang, JH
   Shkrob, IA
   Wang, PQ
   Cheng, L
   Pan, BF
   He, MN
   Liao, C
   Zhang, ZC
   Curtiss, LA
   Zhang, L
AF Huang, Jinhua
   Shkrob, Ilya A.
   Wang, Peiqi
   Cheng, Lei
   Pan, Baofei
   He, Meinan
   Liao, Chen
   Zhang, Zhengcheng
   Curtiss, Larry A.
   Zhang, Lu
TI 1,4-Bis(trimethylsilyl)-2,5-dimethoxybenzene: a novel redox shuttle
   additive for overcharge protection in lithium-ion batteries that doubles
   as a mechanistic chemical probe
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID ELECTROLYTE INTERFACE SEI; OVERDISCHARGE PROTECTION; RADICAL CATIONS;
   PERFORMANCE; DERIVATIVES; REDUCTION; CARBONATE; MATRICES; BENZENE; CELLS
AB A novel redox shuttle additive, 1,4-bis(trimethylsilyl)-2,5-dimethoxybenzene (BTMSDB), is shown to deliver superb overcharge protection of LiFePO4 electrode in Li-ion batteries. Using this molecule as a chemical probe, we trace the cause of the eventual failure of this additive to the gradual loss of steric protection in the corresponding radical cation, providing the much needed mechanistic insight in the factors controlling the long-term efficiency of overcharge protection.
C1 [Huang, Jinhua; Cheng, Lei; Pan, Baofei; Liao, Chen; Curtiss, Larry A.; Zhang, Lu] Argonne Natl Lab, Joint Ctr Energy Storage Res, Argonne, IL 60439 USA.
   [Huang, Jinhua; Shkrob, Ilya A.; Wang, Peiqi; Pan, Baofei; He, Meinan; Liao, Chen; Zhang, Zhengcheng; Zhang, Lu] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
   [Cheng, Lei; Curtiss, Larry A.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA.
RP Zhang, L (reprint author), Argonne Natl Lab, Joint Ctr Energy Storage Res, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM luzhang@anl.gov
RI Pan, Baofei/H-2867-2015; 
OI Liao, Chen/0000-0001-5168-6493
FU U.S. Department of Energy, Office of Science, Office of Basic Energy
   Sciences, Division of Chemical Sciences, Geosciences and Biosciences
   [DE-AC02-06CH11357]; Joint Center for Energy Storage Research (JCESR),
   an Energy Innovation Hub - U.S. Department of Energy, Office of Science,
   Basic Energy Sciences
FX This work was supported by the U.S. Department of Energy, Office of
   Science, Office of Basic Energy Sciences, Division of Chemical Sciences,
   Geosciences and Biosciences under contract No. DE-AC02-06CH11357; it was
   also supported as part of the Joint Center for Energy Storage Research
   (JCESR), an Energy Innovation Hub funded by the U.S. Department of
   Energy, Office of Science, Basic Energy Sciences.
NR 32
TC 12
Z9 13
U1 6
U2 43
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 14
BP 7332
EP 7337
DI 10.1039/c5ta00899a
PG 6
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CE5BR
UT WOS:000351845400018
ER

PT J
AU Yang, ZZ
   Trahey, L
   Ren, Y
   Chan, MKY
   Lin, CK
   Okasinski, J
   Thackeray, MM
AF Yang, Zhenzhen
   Trahey, Lynn
   Ren, Yang
   Chan, Maria K. Y.
   Lin, Chikai
   Okasinski, John
   Thackeray, Michael M.
TI In situ high-energy synchrotron X-ray diffraction studies and first
   principles modeling of alpha-MnO2 electrodes in Li-O-2 and Li-ion coin
   cells
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID RECHARGEABLE LITHIUM BATTERIES; AIR BATTERIES; MANGANESE-DIOXIDE; OXYGEN
   BATTERIES; LI/AIR BATTERIES; CATALYST; CATHODE; ELECTROLYTES;
   PERSPECTIVE; STABILITY
AB Despite their technological challenges, non-aqueous rechargeable lithium-oxygen cells offer extremely high theoretical energy densities and are therefore attracting much attention in a rapidly emerging area of electrochemical research. Early results have suggested that, among the transition metal oxides, alpha manganese dioxide (alpha-MnO2) appears to offer electrocatalytic properties that can enhance the electrochemical properties of Li-O-2 cells, particularly during the early cycles. In this study, we have investigated the hybrid Li-ion/Li-O-2 character of alpha-MnO2 electrodes in Li-O-2 coin cells by in situ high-energy synchrotron X-ray diffraction, and compared the results with conventional Li/alpha-MnO2 coin cells assembled under argon. Complementary first principles density functional theory calculations have been used to shed light on competing lithium insertion and lithium and oxygen insertion reactions within the alpha-MnO2 tunnel structure during discharge, relative to lithium peroxide or lithium oxide formation.
C1 [Yang, Zhenzhen; Trahey, Lynn; Lin, Chikai; Thackeray, Michael M.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
   [Ren, Yang; Okasinski, John] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA.
   [Chan, Maria K. Y.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA.
RP Chan, MKY (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM mchan@anl.gov
FU Center for Electrochemical Energy Science, an Energy Frontier Research
   Center - US Department of Energy, Office of Science, Basic Energy
   Sciences [DE-AC02-06CH11]; DOE [DE-AC02-06CH11357]; Center for Nanoscale
   Materials, a U.S. Department of Energy, Office of Science, Office of
   Basic Energy Sciences User Facility [DE-AC02-06CH11357]
FX This work was supported as a part of the Center for Electrochemical
   Energy Science, an Energy Frontier Research Center funded by the US
   Department of Energy, Office of Science, Basic Energy Sciences under
   award number DE-AC02-06CH11. Use of the Advanced Photon Source, a US DOE
   Office of Science User Facility operated by Argonne National Laboratory,
   was supported by DOE under Contract no. DE-AC02-06CH11357. This work was
   performed, in part, at the Center for Nanoscale Materials, a U.S.
   Department of Energy, Office of Science, Office of Basic Energy Sciences
   User Facility under Contract No. DE-AC02-06CH11357. Naba K. Karan,
   Mahalingam Balasubramanian, Rick Spence and Charles Kurtz are thanked
   for their kind help with the in situ cell design and fabrication.
NR 48
TC 8
Z9 8
U1 10
U2 60
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 14
BP 7389
EP 7398
DI 10.1039/c4ta06633b
PG 10
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CE5BR
UT WOS:000351845400026
ER

PT J
AU King, G
   Ishida, K
   Page, K
   Fukuda, Y
   Albessard, AK
   Hattori, Y
   Hiramatsu, R
   Mitsuishi, I
   Okada, A
   Kato, M
   Fukushima, N
AF King, Graham
   Ishida, Kunio
   Page, Katharine
   Fukuda, Yumi
   Albessard, Ariane Keiko
   Hattori, Yasushi
   Hiramatsu, Ryosuke
   Mitsuishi, Iwao
   Okada, Aoi
   Kato, Masahiro
   Fukushima, Noburu
TI Cation and anion ordering in Sr2Si7Al3ON13 phosphors
SO JOURNAL OF MATERIALS CHEMISTRY C
LA English
DT Article
ID LIGHT-EMITTING-DIODES; WHITE LEDS; PHOTOLUMINESCENCE; GAS
AB A series of photoluminescent Ce3+ doped samples with compositions close to Sr2Si7Al3ON13: Ce have been studied by neutron powder diffraction to determine the Si4+/Al3+ and N3-/O2- site ordering. Contrary to a commonly held assumption that the edge sharing tetrahedral sites in this structure are occupied exclusively by Al3+, we find a partial occupancy of Al3+ on these site but also an unexpected preference for Al3+ to occupy 2 other tetrahedral sites which are only corner sharing. From the crystal structures and local structures, as determined by pair distribution function (PDF) analysis, we also find evidence for alternating Si-Al site ordering within the edge sharing chains as well as dimerization of the Si4+ and Al3+ cations within these chains. The O2- are found to be partially ordered onto 2 of the anion sites, although small amounts of O2- are found on other sites as well. The cation and anion ordering found by neutron diffraction is supported by theoretical calculations. Understanding cation and anion ordering is essential for optimizing the photoluminescence properties of this promising class of phosphor materials.
C1 [King, Graham; Page, Katharine] Los Alamos Natl Lab, Lujan Neutron Scattering Ctr, Los Alamos, NM 87545 USA.
   [Ishida, Kunio; Fukuda, Yumi; Albessard, Ariane Keiko; Hattori, Yasushi; Hiramatsu, Ryosuke; Mitsuishi, Iwao; Okada, Aoi; Kato, Masahiro; Fukushima, Noburu] Toshiba Co Ltd, Corp Res & Dev Ctr, Saiwai Ku, Kawasaki, Kanagawa 2128582, Japan.
   [Page, Katharine] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA.
RP King, G (reprint author), Los Alamos Natl Lab, Lujan Neutron Scattering Ctr, Los Alamos, NM 87545 USA.
EM gking@lanl.gov; ishida@arl.rdc.toshiba.co.jp
RI Page, Katharine/C-9726-2009; King, Graham/E-3632-2010
OI Page, Katharine/0000-0002-9071-3383; King, Graham/0000-0003-1886-7254
FU Los Alamos National Security, LLC under DOE [DE-AC52 06NA25396]; Toshiba
   Corporation
FX This work benefited from the use of the HIPD and NPDF instruments at the
   Lujan Neutron Scattering Center at Los Alamos Neutron Science Center.
   Los Alamos National Laboratory is operated by Los Alamos National
   Security, LLC under DOE Contract No. DE-AC52 06NA25396. Funding for this
   project was provided by Toshiba Corporation. The authors are also
   grateful to M. Tohyama and M. Ezaki for valuable discussions.
NR 20
TC 2
Z9 2
U1 1
U2 10
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 13
BP 3135
EP 3140
DI 10.1039/c5tc00060b
PG 6
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CE1VQ
UT WOS:000351601200020
ER

PT J
AU Gu, PY
   Ma, Y
   He, JH
   Long, GK
   Wang, CY
   Chen, WQ
   Liu, Y
   Xu, QF
   Lu, JM
   Zhang, QC
AF Gu, Pei-Yang
   Ma, Yong
   He, Jing-Hui
   Long, Guankui
   Wang, Chengyuan
   Chen, Wangqiao
   Liu, Yi
   Xu, Qing-Feng
   Lu, Jian-Mei
   Zhang, Qichun
TI The substituent group effect on the morphology and memory performance of
   phenazine derivatives
SO JOURNAL OF MATERIALS CHEMISTRY C
LA English
DT Article
ID NONVOLATILE MEMORY; AQUEOUS-SOLUTION; THIN-FILM; DEVICES;
   MICROPARTICLES; NANOPARTICLES; HETEROACENE; COMPOUND; STORAGE
AB In this paper, we focused on how the film morphology changes can affect the memory performance based on phenazine derivatives because the performance of many devices is strongly dependent on the morphology of organic molecules in the as-prepared films. To address this point, two phenazine derivatives, 7,8-bis(decyloxy)-3-(2-hydroxy-4,5-dinitrophenoxy) phenazin-2-ol (2OHPz) and 7,8-bis(decyloxy)3-( 2-(decyloxy)-4,5-dinitrophenoxy) phenazin-2-ol (1OHPz), have been successfully synthesized and characterized. These two compounds have the same electron-withdrawing groups (nitro and pyrazine) and molecular backbone, but different terminal substituted groups, which would be very helpful for us to understand how substituted groups affect the morphology and device performance. In fact, the sandwich-structured memory devices based on ITO/2OHPz/Al exhibited excellent ternary memory behavior with high ON2/ON1/OFF current ratios of 10(8.8)/10(3)/1 at switching threshold voltages of -1.80 V/-3.62 V while the memory devices based on ITO/1OHPz/Al displayed binary memory behavior with ON/OFF current ratios of 107.5/1 at a switching threshold voltage of -3.0 V. The different memory behaviors are attributed to the different molecular packing in the two phenazine derivatives, which is confirmed by AFM, XRD and UV-vis absorption. The AFM height image of the 2OHPz film thermally evaporated onto the ITO surface indicates the formation of self-organized fibril structures, which is in sharp contrast to that of the 1OHPz film. This variation suggests different degrees of aggregation in these films, which is also in accordance with the XRD and UV-vis absorption results. There is one diffraction peak at 2 theta 16.11 degrees for the film of 2OHPz, indicating the formation of a more ordered structure in the thin film. In contrast, there is no obvious diffraction peak in the film of 1OHPz. Moreover, the UV-vis absorption wavelength of the thin film of 2OHPz is blue-shifted by similar to 10 nm more than that of 1OHPz film compared to those in dichloromethane.
C1 [Gu, Pei-Yang; Long, Guankui; Wang, Chengyuan; Chen, Wangqiao; Zhang, Qichun] Nanyang Technol Univ, Sch Mat Sci & Engn, Singapore 639798, Singapore.
   [Ma, Yong; He, Jing-Hui; Xu, Qing-Feng; Lu, Jian-Mei] Soochow Univ, Coll Chem Chem Engn & Mat Sci, Suzhou 215123, Peoples R China.
   [Liu, Yi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry & Adv Light Source, Berkeley, CA 94720 USA.
   [Zhang, Qichun] Nanyang Technol Univ, Div Chem & Biol Chem, Sch Phys & Math Sci, Singapore 637371, Singapore.
RP Zhang, QC (reprint author), Nanyang Technol Univ, Sch Mat Sci & Engn, Singapore 639798, Singapore.
EM xuqingfeng@suda.edu.cn; lujm@suda.edu.cn; qczhang@ntu.edu.sg
RI zhang, qichun/A-2253-2011; Liu, yi/A-3384-2008; Foundry,
   Molecular/G-9968-2014; Wang, Chengyuan/G-3687-2016; 
OI Liu, yi/0000-0002-3954-6102; Long, Guankui/0000-0002-1826-3736
FU AcRF Tier 1 [RG 16/12]; MOE [ARC 20/12, ARC 2/13]; NRF
FX P.-Y. Gu thanks Ms Tan Si Yu and Prof Yanli Zhao for helping us to test
   the HRMS. Q.Z. acknowledges financial support from AcRF Tier 1 (RG
   16/12) and Tier 2 (ARC 20/12 and ARC 2/13) from MOE, and the CREATE
   program (Nanomaterials for Energy and Water Management) from NRF.
NR 32
TC 8
Z9 8
U1 4
U2 21
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 13
BP 3167
EP 3172
DI 10.1039/c5tc00003c
PG 6
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CE1VQ
UT WOS:000351601200024
ER

PT S
AU Loch, SD
   Ballance, CP
   Pindzola, MS
   Griffin, DC
   Colgan, JP
   Badnell, NR
   O'Mullane, MG
AF Loch, S. D.
   Ballance, C. P.
   Pindzola, M. S.
   Griffin, D. C.
   Colgan, J. P.
   Badnell, N. R.
   O'Mullane, M. G.
GP IOP
TI Generalized Collisional Radiative Model for Light Elements: C: Data for
   the B Isonuclear Sequence
SO LIGHT ELEMENT ATOM, MOLECULE AND RADICAL BEHAVIOUR IN THE DIVERTOR AND
   EDGE PLASMA REGIONS
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT Conference on Light Element Atom, Molecule and Radical Behaviour in the
   Divertor and Edge Plasma Regions
CY NOV 18-MAR 22, 2009-2013
CL Vienna, AUSTRIA
ID FINITE-DENSITY PLASMAS; DIELECTRONIC RECOMBINATION DATA; ELECTRON-IMPACT
   EXCITATION; ISOELECTRONIC SEQUENCE; R-MATRIX; HYDROGENIC IONS;
   IONIZATION; STATES; POPULATIONS; BORON
AB A first stage collision database is assembled which contains electron-impact excitation, ionization, and recombination rate coefficients for B, B+, B2+, B3+, and B4+. The first stage database is constructed using the R-matrix with pseudostates, time-dependent close-coupling, and perturbative distorted-wave methods. A second stage collision database is then assembled which contains generalized collisional-radiative ionization, recombination, and power loss rate coefficients as a function of both temperature and density. The second stage database is constructed by solution of the collisional-radiative equations in the quasi-static equilibrium approximation using the first stage database. Both collision database stages reside in electronic form at the IAEA Labeled Atomic Data Interface (ALADDIN) database and the Atomic Data Analysis Structure (ADAS) open database.
C1 [Loch, S. D.; Ballance, C. P.; Pindzola, M. S.] Auburn Univ, Dept Phys, Auburn, AL 36849 USA.
   [Griffin, D. C.] Dept Phys, Rollins Coll, Winter Pk, FL 32789 USA.
   [Colgan, J. P.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
   [Badnell, N. R.; O'Mullane, M. G.] Univ Strathclyde, Dept Phys, Glasgow G4 0NG, Lanark, Scotland.
RP Loch, SD (reprint author), Auburn Univ, Dept Phys, Auburn, AL 36849 USA.
NR 26
TC 0
Z9 0
U1 1
U2 4
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 576
AR 012004
DI 10.1088/1742-6596/576/1/012004
PG 19
WC Physics, Fluids & Plasmas; Physics, Multidisciplinary
SC Physics
GA BC3YP
UT WOS:000352094600004
ER

PT S
AU Schultz, DR
   Stancil, PC
   Havener, CC
AF Schultz, D. R.
   Stancil, P. C.
   Havener, C. C.
GP IOP
TI State-selective charge transfer cross sections for light ion impact of
   atomic hydrogen
SO LIGHT ELEMENT ATOM, MOLECULE AND RADICAL BEHAVIOUR IN THE DIVERTOR AND
   EDGE PLASMA REGIONS
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT Conference on Light Element Atom, Molecule and Radical Behaviour in the
   Divertor and Edge Plasma Regions
CY NOV 18-MAR 22, 2009-2013
CL Vienna, AUSTRIA
ID SPECTROSCOPY; TEMPERATURE
AB Owing to the utility of diagnosing plasma properties such as impurity concentration and spatial distribution, and plasma temperature and rotation, by detection of photon emission following capture of electrons from atomic hydrogen to excited states of multiply charged ions, new calculations of state-selective charge transfer involving light ions have been carried out using the atomic orbital close-coupling and the classical trajectory Monte Carlo methods. By comparing these with results of other approaches applicable in a lower impact energy regime, and by benchmarking them using key experimental data, knowledge of the cross sections can be made available across the range parameters needed by fusion plasma diagnostics.
C1 [Schultz, D. R.] Univ N Texas, Dept Phys, Denton, TX 76203 USA.
   [Stancil, P. C.] Univ Georgia, Dept Phys & Astron, Athens, GA 30602 USA.
   [Havener, C. C.] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA.
RP Schultz, DR (reprint author), Univ N Texas, Dept Phys, Denton, TX 76203 USA.
NR 10
TC 0
Z9 0
U1 0
U2 0
PU IOP PUBLISHING LTD
PI BRISTOL
PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
SN 1742-6588
J9 J PHYS CONF SER
PY 2015
VL 576
AR 012009
DI 10.1088/1742-6596/576/1/012009
PG 7
WC Physics, Fluids & Plasmas; Physics, Multidisciplinary
SC Physics
GA BC3YP
UT WOS:000352094600009
ER

PT J
AU Terban, MW
   Johnson, M
   Di Michiel, M
   Billinge, SJL
AF Terban, Maxwell W.
   Johnson, Matthew
   Di Michiel, Marco
   Billinge, Simon J. L.
TI Detection and characterization of nanoparticles in suspension at low
   concentrations using the X-ray total scattering pair distribution
   function technique
SO NANOSCALE
LA English
DT Article
ID GOLD NANOPARTICLES; PLATINUM NANOPARTICLES; WATCHING NANOPARTICLES;
   PARTICLE GROWTH; PRUSSIAN BLUE; DIFFRACTION; EVOLUTION; KINETICS; PDF;
   NANOSTRUCTURE
AB Difference atomic pair distribution function methods have been applied to detect and characterize nanoparticles suspended in a solvent at very dilute concentrations. We specifically consider nanoparticles of a pharmaceutical compound in aqueous solution using X-ray PDF methods, a challenging case due to the low atomic number of the nanoparticle species. The nanoparticles were unambiguously detected at the level of 0.25 wt%. Even at these low concentrations the signals were highly reproducible, allowing for reliable detection and quantitative analysis of the nanoparticle structure.
C1 [Terban, Maxwell W.; Billinge, Simon J. L.] Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA.
   [Johnson, Matthew] GlaxoSmithKline Med Res Ctr, Stevenage SG1 2NY, Herts, England.
   [Di Michiel, Marco] ESRF, F-38043 Grenoble 9, France.
   [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
FU Laboratory Directed Research and Development (LDRD) program (Complex
   Modeling) at Brookhaven National Laboratory (BNL) - Office of Science,
   US Department of Energy (OS-DOE) [12-007, DE-SC00112704]; Columbia
   University Energy Frontier Research Center (EFRC) - U.S. Department of
   Energy, Basic Energy Sciences (DOE-BES) [DE-SC0001085]
FX The authors thank M. Jamieson for help with the manuscript and
   acknowledge the ESRF for the award of in-house experimental time. Work
   in the S.J.L.B. group was supported by the Laboratory Directed Research
   and Development (LDRD) program 12-007 (Complex Modeling) at Brookhaven
   National Laboratory (BNL) which is supported by the Office of Science,
   US Department of Energy (OS-DOE), under Contract no. DE-SC00112704. M.T.
   was partially supported by the Columbia University Energy Frontier
   Research Center (EFRC) funded by the U.S. Department of Energy, Basic
   Energy Sciences (DOE-BES), under grant no. DE-SC0001085.
NR 59
TC 8
Z9 8
U1 6
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 12
BP 5480
EP 5487
DI 10.1039/c4nr06486k
PG 8
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA CD8UR
UT WOS:000351372400045
PM 25732228
ER

PT J
AU Pham, VH
   Gebre, T
   Dickerson, JH
AF Viet Hung Pham
   Gebre, Tesfaye
   Dickerson, James H.
TI Facile electrodeposition of reduced graphene oxide hydrogels for
   high-performance supercapacitors
SO NANOSCALE
LA English
DT Article
ID REDOX-ACTIVE ELECTROLYTE; ELECTROCHEMICAL CAPACITORS; ENERGY-STORAGE;
   DISPERSIONS
AB We report both a facile, scalable method to prepare reduced graphene oxide hydrogels through the electrodeposition of graphene oxide and its use as an electrode for high-performance supercapacitors. Such systems exhibited specific capacitances of 147 and 223 F g(-1) at a current density of 10 A g(-1) when using H2SO4 and H2SO4 + hydroquinone redox electrolytes, respectively.
C1 [Viet Hung Pham; Dickerson, James H.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
   [Gebre, Tesfaye] Florida A&M Univ, Dept Phys, Tallahassee, FL 32307 USA.
RP Dickerson, JH (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
EM jdickerson@bnl.gov
FU U.S. Department of Energy, Office of Basic Energy Sciences
   [DE-AC02-98CH10886]
FX This work was performed at the Center for Functional Nanomaterials,
   Brookhaven National Laboratory, which is supported by the U.S.
   Department of Energy, Office of Basic Energy Sciences, under Contract
   no. DE-AC02-98CH10886.
NR 31
TC 10
Z9 10
U1 5
U2 58
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 14
BP 5947
EP 5950
DI 10.1039/c4nr07508k
PG 4
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA CE6GL
UT WOS:000351934700003
PM 25766250
ER

PT J
AU Pascal, TA
   Pemmaraju, CD
   Prendergast, D
AF Pascal, Tod A.
   Pemmaraju, C. D.
   Prendergast, David
TI X-ray spectroscopy as a probe for lithium polysulfide radicals
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID ABSORPTION-SPECTROSCOPY; SULFUR BATTERIES; ALKALI POLYSULFIDES;
   HIGH-CAPACITY; PSEUDOPOTENTIALS; DENSITY; CATHODE; ANION;
   HEXAMETHYLPHOSPHORAMIDE; DIFFRACTION
AB The discharge mechanism in lithium sulfur batteries is still unknown and has been purported to involve significant concentrations of polysulfide radicals. Methods capable of quantifying these species in solution are therefore of paramount importance to revealing electrochemical pathways. Here we utilize DFT based X-ray Absorption Spectroscopy (XAS) simulations at the sulfur K-edge to obtain the spectra of polysulfide molecules in neutral, radical (-1) and dianionic (-2) charge states. Our calculations indicate that, contrary to recent propositions, the observed low energy, pre-edge feature in S K-edge XAS near 2470 eV is not exclusively due to radical species, but rather arises predominantly from core-excitations of terminal atoms, at the ends of linear polysulfides, to sigma* orbitals, consistent with our previous results for the dianionic species. We do however find a spectral feature unique to radicals, lying 0.5-1 eV below the established pre-edge, that arises from 1s -> pi* transitions of the terminal atoms. Existing measurements on polysulfides show no evidence for such transitions. We predict that detection of linear radicals in polysulfide mixtures using XAS is limited to high mole fractions (>20%), due to the relatively weak XAS intensity of this pi* feature.
C1 [Pascal, Tod A.; Pemmaraju, C. D.; Prendergast, David] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
RP Pascal, TA (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
EM tod.a.cp@gmail.com; dgprendergast@lbl.gov
RI Foundry, Molecular/G-9968-2014
FU Energy Efficiency and Renewable Energy, Office of Vehicle Technologies
   of the U.S. Department of Energy under the Batteries for Advanced
   Transportation Technologies (BATT) Program [DE-AC02-05CH11231];
   Laboratory Directed Research and Development grant at Lawrence Berkeley
   National Laboratory; Office of Science, Office of Basic Energy Sciences,
   of the U.S. Department of Energy [DE-AC02-05CH11231]; Office of Science
   of the U.S. Department of Energy [DE-AC02-05CH11231]
FX During the review stage of this manuscript, we were alerted to an
   experimental study of dissolved lithium polysulfides in a working Li-S
   cell<SUP>57</SUP> where the trisulfur radical was identified based on a
   low energy feature on the XAS near 2468.5 eV, exactly as predicted in
   this work. We thank reviewer #2 for bringing this to our attention. 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 DE-AC02-05CH11231 under the Batteries for
   Advanced Transportation Technologies (BATT) Program and a Laboratory
   Directed Research and Development grant at Lawrence Berkeley National
   Laboratory. Theory and simulations by TAP and DP were performed as part
   of a user project at the Molecular Foundry, 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. The methodology for spin-dependent spectral
   simulations was developed and implemented by CDP at the Molecular
   Foundry. Spectral simulations used resources of the National Energy
   Research Scientific Computing Center, which is supported by the Office
   of Science of the U.S. Department of Energy under Contract No.
   DE-AC02-05CH11231.
NR 57
TC 10
Z9 10
U1 9
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 12
BP 7743
EP 7753
DI 10.1039/c4cp05316h
PG 11
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CD9SB
UT WOS:000351437500019
PM 25714776
ER

PT J
AU Sun, CN
   Zawodzinski, TA
   Tenhaeff, WE
   Ren, F
   Keum, JK
   Bi, S
   Li, DW
   Ahn, SK
   Hong, KL
   Rondinone, AJ
   Carrillo, JMY
   Do, C
   Sumptergh, BG
   Chen, JH
AF Sun, Che-Nan
   Zawodzinski, Thomas A., Jr.
   Tenhaeff, Wyatt E.
   Ren, Fei
   Keum, Jong Kahk
   Bi, Sheng
   Li, Dawen
   Ahn, Suk-Kyun
   Hong, Kunlun
   Rondinone, Adam J.
   Carrillo, Jan-Michael Y.
   Do, Changwoo
   Sumptergh, Bobby G.
   Chen, Jihua
TI Nanostructure enhanced ionic transport in fullerene reinforced solid
   polymer electrolytes
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID METHYL-ESTER PCBM; POLY(ETHYLENE OXIDE); SOLAR-CELLS; CONDUCTIVITY
   BEHAVIOR; MECHANICAL-PROPERTIES; LITHIUM BATTERIES; CRYSTAL-STRUCTURE;
   MOLECULAR-WEIGHT; MORPHOLOGY; CRYSTALLIZATION
AB Solid polymer electrolytes, such as polyethylene oxide (PEO) based systems, have the potential to replace liquid electrolytes in secondary lithium batteries with flexible, safe, and mechanically robust designs. Previously reported PEO nanocomposite electrolytes routinely use metal oxide nanoparticles that are often 5-10 nm in diameter or larger. The mechanism of those oxide particle-based polymer nanocomposite electrolytes is under debate and the ion transport performance of these systems is still to be improved. Herein we report a 6-fold ion conductivity enhancement in PEO/lithium bis(trifluoromethanesulfonyl) imide (LiTFSI)-based solid electrolytes upon the addition of fullerene derivatives. The observed conductivity improvement correlates with nanometer-scale fullerene crystallite formation, reduced crystallinities of both the (PEO) 6: LiTFSI phase and pure PEO, as well as a significantly larger PEO free volume. This improved performance is further interpreted by enhanced decoupling between ion transport and polymer segmental motion, as well as optimized permittivity and conductivity in bulk and grain boundaries. This study suggests that nanoparticle induced morphological changes, in a system with fullerene nanoparticles and no Lewis acidic sites, play critical roles in their ion conductivity enhancement. The marriage of fullerene derivatives and solid polymer electrolytes opens up significant opportunities in designing next-generation solid polymer electrolytes with improved performance.
C1 [Sun, Che-Nan; Zawodzinski, Thomas A., Jr.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
   [Zawodzinski, Thomas A., Jr.] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA.
   [Tenhaeff, Wyatt E.] Univ Rochester, Dept Chem Engn, Rochester, NY 14627 USA.
   [Ren, Fei] Temple Univ, Dept Mech Engn, Philadelphia, PA 19122 USA.
   [Keum, Jong Kahk; Do, Changwoo] Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN 37831 USA.
   [Bi, Sheng; Li, Dawen] Univ Alabama, Ctr Mat Informat Technol, Dept Elect & Comp Engn, Tuscaloosa, AL 35487 USA.
   [Ahn, Suk-Kyun; Hong, Kunlun; Rondinone, Adam J.; Carrillo, Jan-Michael Y.; Sumptergh, Bobby G.; Chen, Jihua] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
   [Carrillo, Jan-Michael Y.; Sumptergh, Bobby G.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA.
RP Chen, JH (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
EM chenj1@ornl.gov
RI Chen, Jihua/F-1417-2011; Hong, Kunlun/E-9787-2015; Sumpter,
   Bobby/C-9459-2013; Rondinone, Adam/F-6489-2013; Carrillo,
   Jan-Michael/K-7170-2013; Keum, Jong/N-4412-2015; Do,
   Changwoo/A-9670-2011
OI Chen, Jihua/0000-0001-6879-5936; Hong, Kunlun/0000-0002-2852-5111;
   Sumpter, Bobby/0000-0001-6341-0355; Rondinone, Adam/0000-0003-0020-4612;
   Carrillo, Jan-Michael/0000-0001-8774-697X; Keum,
   Jong/0000-0002-5529-1373; Do, Changwoo/0000-0001-8358-8417
FU NSF [CCS-1151140]
FX This research was conducted at the Center for Nanophase Materials
   Sciences, which is a DOE Office of Science User Facility. D. Li
   acknowledges travel support from NSF under award #ECCS-1151140.
NR 48
TC 1
Z9 1
U1 7
U2 55
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 12
BP 8266
EP 8275
DI 10.1039/c4cp05583g
PG 10
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CD9SB
UT WOS:000351437500076
PM 25733054
ER

PT J
AU Gul, S
   Ng, JWD
   Alonso-Mori, R
   Kern, J
   Sokaras, D
   Anzenberg, E
   Lassalle-Kaiser, B
   Gorlin, Y
   Weng, TC
   Zwart, PH
   Zhang, JZ
   Bergmann, U
   Yachandra, VK
   Jaramillo, TF
   Yano, J
AF Gul, Sheraz
   Ng, Jia Wei Desmond
   Alonso-Mori, Roberto
   Kern, Jan
   Sokaras, Dimosthenis
   Anzenberg, Eitan
   Lassalle-Kaiser, Benedikt
   Gorlin, Yelena
   Weng, Tsu-Chien
   Zwart, Petrus H.
   Zhang, Jin Z.
   Bergmann, Uwe
   Yachandra, Vittal K.
   Jaramillo, Thomas F.
   Yano, Junko
TI Simultaneous detection of electronic structure changes from two elements
   of a bifunctional catalyst using wavelength-dispersive X-ray emission
   spectroscopy and in situ electrochemistry
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID OXYGEN REDUCTION; PHOTOSYSTEM-II; ROOM-TEMPERATURE; WATER OXIDATION;
   FUEL-CELLS; CARBON; DIFFRACTION; PERFORMANCE; BIRNESSITE; CRYSTAL
AB Multielectron catalytic reactions, such as water oxidation, nitrogen reduction, or hydrogen production in enzymes and inorganic catalysts often involve multimetallic clusters. In these systems, the reaction takes place between metals or metals and ligands to facilitate charge transfer, bond formation/breaking, substrate binding, and release of products. In this study, we present a method to detect X-ray emission signals from multiple elements simultaneously, which allows for the study of charge transfer and the sequential chemistry occurring between elements. K beta X-ray emission spectroscopy (XES) probes charge and spin states of metals as well as their ligand environment. A wavelength-dispersive spectrometer based on the von Hamos geometry was used to disperse K beta signals of multiple elements onto a position detector, enabling an XES spectrum to be measured in a single-shot mode. This overcomes the scanning needs of the scanning spectrometers, providing data free from temporal and normalization errors and therefore ideal to follow sequential chemistry at multiple sites. We have applied this method to study MnOx-based bifunctional electrocatalysts for the oxygen evolution reaction (OER) and the oxygen reduction reaction (ORR). In particular, we investigated the effects of adding a secondary element, Ni, to form MnNiOx and its impact on the chemical states and catalytic activity, by tracking the redox characteristics of each element upon sweeping the electrode potential. The detection scheme we describe here is general and can be applied to time-resolved studies of materials consisting of multiple elements, to follow the dynamics of catalytic and electron transfer reactions.
C1 [Gul, Sheraz; Kern, Jan; Lassalle-Kaiser, Benedikt; Yachandra, Vittal K.; Yano, Junko] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
   [Gul, Sheraz; Zhang, Jin Z.] Univ Calif Santa Cruz, Dept Chem, Santa Cruz, CA 95060 USA.
   [Ng, Jia Wei Desmond; Gorlin, Yelena; Jaramillo, Thomas F.] Stanford Univ, Dept Chem Engn, Stanford, CA 94305 USA.
   [Alonso-Mori, Roberto; Kern, Jan; Sokaras, Dimosthenis; Weng, Tsu-Chien; Bergmann, Uwe] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA.
   [Anzenberg, Eitan; Jaramillo, Thomas F.; Yano, Junko] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA.
   [Zwart, Petrus H.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
RP Jaramillo, TF (reprint author), Stanford Univ, Dept Chem Engn, Stanford, CA 94305 USA.
EM jaramillo@stanford.edu; jyano@lbl.gov
RI Jaramillo, Thomas/C-4174-2014; 
OI Jaramillo, Thomas/0000-0001-9900-0622; Ng, Jia Wei
   Desmond/0000-0003-3196-9730
FU Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub;
   Office of Science of the U.S. Department of Energy [DE-SC0004993]
FX XES experiments 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, and performed at the Advanced Light Source (BL 5.0.2),
   Berkeley. The Berkeley Center for Structural Biology (BL 5.0.2) is
   supported in part by the National Institutes of Health, National
   Institute of General Medical Sciences, and the Howard Hughes Medical
   Institute. The Advanced Light Source is supported by the Director,
   Office of Science, Office of Basic Energy Sciences, of the U.S.
   Department of Energy under Contract No. under Contract
   DE-AC02-05CH11231. Catalyst development and electrochemical
   characterization were supported as part of the Center on Nanostructuring
   for Efficient Energy Conversion (CNEEC) at Stanford University, an
   Energy Frontier Research Center funded by the U. S. Department of
   Energy, Office of Science, Office of Basic Energy Sciences under Award
   Number DE-SC0001060. The development of the spectrometer was supported
   by the Director, Office of Science, Office of Basic Energy Sciences
   (OBES), Division of Chemical Sciences, Geosciences, and Biosciences
   (CSGB) of the Department of Energy (DOE) under Contract DEAC02-
   05CH11231 (J. Y and V. K. Y.), and by the National Institute Of General
   Medical Sciences of the National Institutes of Health under Award Number
   R01GM110501 (J. Y.). Portions of this research (XAS data collection)
   were carried out at the Stanford Synchrotron Radiation Light source at
   BL 7-3, 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. The SSRL Structural
   Molecular Biology Program is supported by the DOE Office of Biological
   and Environmental Research, and by the National Institutes of Health,
   National Institute of General Medical Sciences (including P41GM103393)
   and the National Center for Research Resources (P41RR001209). J. Z. Z.
   is grateful to the BES Division of the US Department of Energy for
   financial support. The authors thank Mr Jesse D. Benck for technical
   assistance.
NR 37
TC 5
Z9 5
U1 4
U2 57
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2015
VL 17
IS 14
BP 8901
EP 8912
DI 10.1039/c5cp01023c
PG 12
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CE6GB
UT WOS:000351933600043
PM 25747045
ER

PT S
AU Abernathy, DL
   Niedziela, JL
   Stone, MB
AF Abernathy, D. L.
   Niedziela, J. L.
   Stone, M. B.
BE Frick, B
   Koza, MM
   Boehm, M
   Mutka, H
TI Extracting source parameters from beam monitors on a chopper
   spectrometer
SO QENS/WINS 2014 - 11TH INTERNATIONAL CONFERENCE ON QUASIELASTIC NEUTRON
   SCATTERING AND 6TH INTERNATIONAL WORKSHOP ON INELASTIC NEUTRON
   SPECTROMETERS
SE EPJ Web of Conferences
LA English
DT Proceedings Paper
CT 11th International Conference on Quasielastic Neutron Scattering / 6th
   International Workshop on Inelastic Neutron Spectrometers (QENS/WINS)
CY MAY 11-16, 2014
CL Autrans, FRANCE
SP Inst LaueLangevin, ESS, FRMII, HZB, ILL, ISIS, JCNS, LLB, PSI
AB The intensity distributions of beam monitors in direct-geometry time-of-flight neutron spectrometers provide important information about the instrument resolution. For short-pulse spallation neutron sources in particular, the asymmetry of the source pulse may be extracted and compared to Monte Carlo source simulations. An explicit formula using a Gaussian-convolved Ikeda-Carpenter distribution is given and compared to data from the ARCS instrument at the Spallation Neutron Source.
C1 [Abernathy, D. L.; Stone, M. B.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA.
   [Niedziela, J. L.] Oak Ridge Natl Lab, Instrument & Source Div, Oak Ridge, TN 37831 USA.
RP Abernathy, DL (reprint author), Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA.
EM abernathydl@ornl.gov
RI Stone, Matthew/G-3275-2011; Abernathy, Douglas/A-3038-2012; BL18,
   ARCS/A-3000-2012
OI Stone, Matthew/0000-0001-7884-9715; Abernathy,
   Douglas/0000-0002-3533-003X; 
NR 5
TC 1
Z9 1
U1 0
U2 3
PU E D P SCIENCES
PI CEDEX A
PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A,
   FRANCE
SN 2100-014X
J9 EPJ WEB CONF
PY 2015
VL 83
AR 03001
DI 10.1051/epjconf/20158303001
PG 4
WC Physics, Multidisciplinary
SC Physics
GA BC3PN
UT WOS:000351844900022
ER

PT S
AU Ehlers, G
   Stewart, JR
   Deen, PP
   Andersen, KH
AF Ehlers, G.
   Stewart, J. R.
   Deen, P. P.
   Andersen, K. H.
BE Frick, B
   Koza, MM
   Boehm, M
   Mutka, H
TI Neutron xyz - polarization analysis at a time-of-flight instrument
SO QENS/WINS 2014 - 11TH INTERNATIONAL CONFERENCE ON QUASIELASTIC NEUTRON
   SCATTERING AND 6TH INTERNATIONAL WORKSHOP ON INELASTIC NEUTRON
   SPECTROMETERS
SE EPJ Web of Conferences
LA English
DT Proceedings Paper
CT 11th International Conference on Quasielastic Neutron Scattering / 6th
   International Workshop on Inelastic Neutron Spectrometers (QENS/WINS)
CY MAY 11-16, 2014
CL Autrans, FRANCE
SP Inst LaueLangevin, ESS, FRMII, HZB, ILL, ISIS, JCNS, LLB, PSI
ID SPECTROMETER; SCATTERING; MULTIDETECTOR
AB When implementing a dedicated polarization analysis setup at a neutron time-of-flight instrument with a large area detector, one faces enormous challenges. Nevertheless, significant progress has been made towards this goal over the last few years. This paper addresses systematic limitations of the traditional method that is used to make these measurements, and a possible strategy to overcome these limitations. This will be important, for diffraction as well as inelastic experiments, where the scattering occurs mostly out-of-plane.
C1 [Ehlers, G.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA.
   [Stewart, J. R.] Rutherford Appleton Lab, ISIS, Didcot OX11 0QX, Oxon, England.
   [Deen, P. P.; Andersen, K. H.] European Spallat Source ESS AB, S-22100 Lund, Sweden.
RP Ehlers, G (reprint author), Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA.
EM ehlersg@ornl.gov
RI Stewart, Ross/C-4194-2008; Ehlers, Georg/B-5412-2008
OI Stewart, Ross/0000-0003-0053-0178; Ehlers, Georg/0000-0003-3513-508X
NR 30
TC 0
Z9 0
U1 1
U2 10
PU E D P SCIENCES
PI CEDEX A
PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A,
   FRANCE
SN 2100-014X
J9 EPJ WEB CONF
PY 2015
VL 83
AR UNSP 03004
DI 10.1051/epjconf/20158303004
PG 6
WC Physics, Multidisciplinary
SC Physics
GA BC3PN
UT WOS:000351844900025
ER

PT S
AU Granroth, GE
   Hahn, SE
AF Granroth, G. E.
   Hahn, S. E.
BE Frick, B
   Koza, MM
   Boehm, M
   Mutka, H
TI Monte Carlo simulation of the resolution volume for the SEQUOIA
   spectrometer
SO QENS/WINS 2014 - 11TH INTERNATIONAL CONFERENCE ON QUASIELASTIC NEUTRON
   SCATTERING AND 6TH INTERNATIONAL WORKSHOP ON INELASTIC NEUTRON
   SPECTROMETERS
SE EPJ Web of Conferences
LA English
DT Proceedings Paper
CT 11th International Conference on Quasielastic Neutron Scattering / 6th
   International Workshop on Inelastic Neutron Spectrometers (QENS/WINS)
CY MAY 11-16, 2014
CL Autrans, FRANCE
SP Inst LaueLangevin, ESS, FRMII, HZB, ILL, ISIS, JCNS, LLB, PSI
ID NEUTRON-SCATTERING EXPERIMENTS; CHOPPER SPECTROMETER; MCSTAS;
   COMPUTATION; RESTRAX
AB Monte Carlo ray tracing simulations, of direct geometry spectrometers, have been particularly useful in instrument design and characterization. However, these tools can also be useful for experiment planning and analysis. To this end, the McStas Monte Carlo ray tracing model of SEQUOIA, the fine resolution fermi chopper spectrometer at the Spallation Neutron Source (SNS) of Oak Ridge National Laboratory (ORNL), has been modified to include the time of flight resolution sample and detector components. With these components, the resolution ellipsoid can be calculated for any detector pixel and energy bin of the instrument. The simulation is split in two pieces. First, the incident beamline up to the sample is simulated for 1 x 10(11) neutron packets (4 days on 30 cores). This provides a virtual source for the backend that includes the resolution sample and monitor components. Next, a series of detector and energy pixels are computed in parallel. It takes on the order of 30 s to calculate a single resolution ellipsoid on a single core. Python scripts have been written to transform the ellipsoid into the space of an oriented single crystal, and to characterize the ellipsoid in various ways. Though this tool is under development as a planning tool, we have successfully used it to provide the resolution function for convolution with theoretical models. Specifically, theoretical calculations of the spin waves in YFeO3 were compared to measurements taken on SEQUOIA. Though the overall features of the spectra can be explained while neglecting resolution effects, the variation in intensity of the modes is well described once the resolution is included. As this was a single sharp mode, the simulated half intensity value of the resolution ellipsoid was used to provide the resolution width. A description of the simulation, its use, and paths forward for this technique will be discussed.
C1 [Granroth, G. E.] Oak Ridge Natl Lab, Neutron Data Anal & Visualizat Div, Oak Ridge, TN 37831 USA.
   [Hahn, S. E.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA.
RP Granroth, GE (reprint author), Oak Ridge Natl Lab, Neutron Data Anal & Visualizat Div, Oak Ridge, TN 37831 USA.
EM granrothge@ornl.gov
RI Granroth, Garrett/G-3576-2012
OI Granroth, Garrett/0000-0002-7583-8778
NR 31
TC 0
Z9 0
U1 1
U2 7
PU E D P SCIENCES
PI CEDEX A
PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A,
   FRANCE
SN 2100-014X
J9 EPJ WEB CONF
PY 2015
VL 83
AR 03006
DI 10.1051/epjconf/20158303006
PG 4
WC Physics, Multidisciplinary
SC Physics
GA BC3PN
UT WOS:000351844900027
ER

PT S
AU Grimaldo, M
   Roosen-Runge, F
   Jalarvo, N
   Zamponi, M
   Zanini, F
   Hennig, M
   Zhang, F
   Schreiber, F
   Seydel, T
AF Grimaldo, Marco
   Roosen-Runge, Felix
   Jalarvo, Niina
   Zamponi, Michaela
   Zanini, Fabio
   Hennig, Marcus
   Zhang, Fajun
   Schreiber, Frank
   Seydel, Tilo
BE Frick, B
   Koza, MM
   Boehm, M
   Mutka, H
TI High-resolution neutron spectroscopy on protein solution samples
SO QENS/WINS 2014 - 11TH INTERNATIONAL CONFERENCE ON QUASIELASTIC NEUTRON
   SCATTERING AND 6TH INTERNATIONAL WORKSHOP ON INELASTIC NEUTRON
   SPECTROMETERS
SE EPJ Web of Conferences
LA English
DT Proceedings Paper
CT 11th International Conference on Quasielastic Neutron Scattering / 6th
   International Workshop on Inelastic Neutron Spectrometers (QENS/WINS)
CY MAY 11-16, 2014
CL Autrans, FRANCE
SP Inst LaueLangevin, ESS, FRMII, HZB, ILL, ISIS, JCNS, LLB, PSI
ID DYNAMICS; SCATTERING; DIFFUSION; POWDER
AB Proteins in solution move subject to a complex superposition of global translational and rotational diffusion as well as internal relaxations covering a wide range of time scales. With the advent of new high-flux neutron spectrometers in combination with enhanced analysis frameworks it has become possible to separate these different contributions. We discuss new approaches to the analysis by presenting example spectra and fits from data recorded on the backscattering spectrometers IN16, IN16B, and BASIS on the same protein solution sample. We illustrate the separation of the rotational and translational diffusion contribution, the accurate treatment of the solvent contribution, and the extraction of information on internal fluctuations. We also exemplify the progress made in passing from second- to third-generation backscattering spectrometers.
C1 [Grimaldo, Marco; Roosen-Runge, Felix; Hennig, Marcus; Seydel, Tilo] Inst Max von Laue Paul Langevin ILL, F-38042 Grenoble, France.
   [Grimaldo, Marco; Zanini, Fabio; Hennig, Marcus; Zhang, Fajun; Schreiber, Frank] Univ Tubingen, Inst Angew Phys, D-72076 Tubingen, Germany.
   [Jalarvo, Niina; Zamponi, Michaela] Forschungszentrum Julich, Julich Ctr Neutron Sci, D-52425 Julich, Germany.
   [Jalarvo, Niina] Oak Ridge Natl Lab, Spallat Neutron Source, JCNS Outstn, Oak Ridge, TN 37831 USA.
   [Zanini, Fabio] Max Planck Inst Dev Biol, D-72076 Tubingen, Germany.
RP Grimaldo, M (reprint author), Inst Max von Laue Paul Langevin ILL, CS20156, F-38042 Grenoble, France.
EM seydel@ill.eu
RI Roosen-Runge, Felix/A-9107-2013; Jalarvo, Niina/Q-1320-2015; Schreiber,
   Frank/J-3311-2014; 
OI Roosen-Runge, Felix/0000-0001-5106-4360; Jalarvo,
   Niina/0000-0003-0644-6866; Schreiber, Frank/0000-0003-3659-6718; Zanini,
   Fabio/0000-0001-7097-8539
NR 23
TC 1
Z9 1
U1 1
U2 8
PU E D P SCIENCES
PI CEDEX A
PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A,
   FRANCE
SN 2100-014X
J9 EPJ WEB CONF
PY 2015
VL 83
AR 02005
DI 10.1051/epjconf/20158302005
PG 6
WC Physics, Multidisciplinary
SC Physics
GA BC3PN
UT WOS:000351844900007
ER

PT S
AU Jalarvo, N
   Tyagi, M
   Crawford, MK
AF Jalarvo, Niina
   Tyagi, Madhusudan
   Crawford, Michael K.
BE Frick, B
   Koza, MM
   Boehm, M
   Mutka, H
TI Quasielastic neutron scattering study of POSS ligand dynamics
SO QENS/WINS 2014 - 11TH INTERNATIONAL CONFERENCE ON QUASIELASTIC NEUTRON
   SCATTERING AND 6TH INTERNATIONAL WORKSHOP ON INELASTIC NEUTRON
   SPECTROMETERS
SE EPJ Web of Conferences
LA English
DT Proceedings Paper
CT 11th International Conference on Quasielastic Neutron Scattering / 6th
   International Workshop on Inelastic Neutron Spectrometers (QENS/WINS)
CY MAY 11-16, 2014
CL Autrans, FRANCE
SP Inst LaueLangevin, ESS, FRMII, HZB, ILL, ISIS, JCNS, LLB, PSI
AB Polyoligosilsesquioxanes are molecules having cage-like structures composed of silicon and oxygen. These molecules can have a wide variety of functional ligands attached to them. Depending on the nature of the ligand, interesting properties and applications are found. In this work we present results from quasielastic neutron scattering measurements of four different POSS molecules that illustrate the presence of strong coupling between the ligand dynamics and the POSS crystal structures.
C1 [Jalarvo, Niina] Forschungszentrum Julich, Julich Ctr Neutron Sci, D-52428 Julich, Germany.
   [Jalarvo, Niina] Oak Ridge Natl Lab, Spallat Neutron Source, Chem & Engn Mat Div, Oak Ridge, TN 37861 USA.
   [Tyagi, Madhusudan] NIST, Ctr Neutron Res, Gaithersburg, MD 20899 USA.
   [Tyagi, Madhusudan] Univ Maryland, Dept Mat Sci, College Pk, MD 20742 USA.
   [Crawford, Michael K.] DuPont Cent Res & Dev, Wilmington, DE 19880 USA.
RP Jalarvo, N (reprint author), Forschungszentrum Julich, Julich Ctr Neutron Sci, D-52428 Julich, Germany.
EM n.jalarvo@fz-juelich.de
RI Jalarvo, Niina/Q-1320-2015
OI Jalarvo, Niina/0000-0003-0644-6866
NR 8
TC 0
Z9 0
U1 1
U2 4
PU E D P SCIENCES
PI CEDEX A
PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A,
   FRANCE
SN 2100-014X
J9 EPJ WEB CONF
PY 2015
VL 83
AR 02007
DI 10.1051/epjconf/20158302007
PG 4
WC Physics, Multidisciplinary
SC Physics
GA BC3PN
UT WOS:000351844900009
ER

PT S
AU Stone, MB
   Niedziela, JL
   Overbay, MA
   Abernathy, DL
AF Stone, M. B.
   Niedziela, J. L.
   Overbay, M. A.
   Abernathy, D. L.
BE Frick, B
   Koza, MM
   Boehm, M
   Mutka, H
TI The ARCS radial collimator
SO QENS/WINS 2014 - 11TH INTERNATIONAL CONFERENCE ON QUASIELASTIC NEUTRON
   SCATTERING AND 6TH INTERNATIONAL WORKSHOP ON INELASTIC NEUTRON
   SPECTROMETERS
SE EPJ Web of Conferences
LA English
DT Proceedings Paper
CT 11th International Conference on Quasielastic Neutron Scattering / 6th
   International Workshop on Inelastic Neutron Spectrometers (QENS/WINS)
CY MAY 11-16, 2014
CL Autrans, FRANCE
SP Inst LaueLangevin, ESS, FRMII, HZB, ILL, ISIS, JCNS, LLB, PSI
ID NEUTRON-SCATTERING; SPECTROMETER
AB We have designed, installed, and commissioned a scattered beam radial collimator for use at the ARCS Wide Angular Range Chopper Spectrometer at the Spallation Neutron Source. The collimator has been designed to work effectively for thermal and epithermal neutrons and with a range of sample environments. Other design considerations include the accommodation of working within a high vacuum environment and having the ability to quickly install and remove the collimator from the scattered beam. We present here characterization of the collimator's performance and methodologies for its effective use.
C1 [Stone, M. B.; Abernathy, D. L.] Oak Ridge Natl Lab, Quantum Condensed Matter Sci Div, Oak Ridge, TN 37831 USA.
   [Niedziela, J. L.; Overbay, M. A.] Oak Ridge Natl Lab, Instrument & Source Div, Oak Ridge, TN 37831 USA.
RP Stone, MB (reprint author), Oak Ridge Natl Lab, Quantum Condensed Matter Sci Div, Oak Ridge, TN 37831 USA.
EM stonemb@ornl.gov
RI Stone, Matthew/G-3275-2011; Abernathy, Douglas/A-3038-2012; BL18,
   ARCS/A-3000-2012
OI Stone, Matthew/0000-0001-7884-9715; Abernathy,
   Douglas/0000-0002-3533-003X; 
NR 9
TC 1
Z9 1
U1 2
U2 7
PU E D P SCIENCES
PI CEDEX A
PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A,
   FRANCE
SN 2100-014X
J9 EPJ WEB CONF
PY 2015
VL 83
AR 03014
DI 10.1051/epjconf/20158303014
PG 4
WC Physics, Multidisciplinary
SC Physics
GA BC3PN
UT WOS:000351844900035
ER

PT S
AU Winn, B
   Filges, U
   Garlea, VO
   Graves-Brook, M
   Hagen, M
   Jiang, CY
   Kenzelmann, M
   Passell, L
   Shapiro, SM
   Tong, X
   Zaliznyak, I
AF Winn, Barry
   Filges, Uwe
   Garlea, V. Ovidiu
   Graves-Brook, Melissa
   Hagen, Mark
   Jiang, Chenyang
   Kenzelmann, Michel
   Passell, Larry
   Shapiro, Stephen M.
   Tong, Xin
   Zaliznyak, Igor
BE Frick, B
   Koza, MM
   Boehm, M
   Mutka, H
TI Recent progress on HYSPEC, and its polarization analysis capabilities
SO QENS/WINS 2014 - 11TH INTERNATIONAL CONFERENCE ON QUASIELASTIC NEUTRON
   SCATTERING AND 6TH INTERNATIONAL WORKSHOP ON INELASTIC NEUTRON
   SPECTROMETERS
SE EPJ Web of Conferences
LA English
DT Proceedings Paper
CT 11th International Conference on Quasielastic Neutron Scattering / 6th
   International Workshop on Inelastic Neutron Spectrometers (QENS/WINS)
CY MAY 11-16, 2014
CL Autrans, FRANCE
SP Inst LaueLangevin, ESS, FRMII, HZB, ILL, ISIS, JCNS, LLB, PSI
ID SPALLATION NEUTRON SOURCE; HYBRID SPECTROMETER
AB HYSPEC is a high-intensity, direct-geometry time-of-flight spectrometer at the Spallation Neutron Source, optimized for measurement of excitations in small single-crystal specimens with optional polarization analysis capabilities. The incident neutron beam is monochromated using a Fermi chopper with short, straight blades, and is then vertically focused by Bragg scattering onto the sample position by either a highly oriented pyrolitic graphite (unpolarized) or a Heusler (polarized) crystal array. Neutrons are detected by a bank of He-3 tubes that can be positioned over a wide range of scattering angles about the sample axis. HYSPEC entered the user program in February 2013 for unpolarized experiments, and is already experiencing a vibrant research program. Polarization analysis will be accomplished by using the Heusler crystal array to polarize the incident beam, and either a He-3 spin filter or a supermirror wide-angle polarization analyser to analyse the scattered beam. The He-3 spin filter employs the spin-exchange optical pumping technique. A 60 degrees wide angle He-3 cell that matches the detector coverage will be used for polarization analysis. The polarized gas in the post-sample wide angle cell is designed to be periodically and automatically refreshed with an adjustable pressure of polarized gas, optically pumped in a separate cell and then transferred to the wide angle cell. The supermirror analyser has 960 supermirror polarizers distributed over 60 degrees, and has been characterized at the Swiss Spallation Neutron Source. The current status of the instrument and the development of its polarization analysis capabilities are presented.
C1 [Winn, Barry; Garlea, V. Ovidiu] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA.
   [Filges, Uwe; Kenzelmann, Michel] Paul Scherrer Inst, Lab Dev & Methods, Villigen, Switzerland.
   [Graves-Brook, Melissa; Jiang, Chenyang; Tong, Xin] Oak Ridge Natl Lab, Instrument & Source Div, Oak Ridge, TN USA.
   [Hagen, Mark] Oak Ridge Natl Lab, Neutron Data Anal & Visualizat, Oak Ridge, TN USA.
   [Hagen, Mark] European Spallat Source, Data Management & Software, Copenhagen, Denmark.
   [Passell, Larry; Shapiro, Stephen M.; Zaliznyak, Igor] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.
RP Winn, B (reprint author), Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA.
EM winnbl@ornl.gov
RI Kenzelmann, Michel/A-8438-2008; Garlea, Vasile/A-4994-2016; Winn,
   Barry/A-5065-2016; tong, Xin/C-4853-2012; 
OI Kenzelmann, Michel/0000-0001-7913-4826; Garlea,
   Vasile/0000-0002-5322-7271; Winn, Barry/0000-0001-6383-4318; tong,
   Xin/0000-0001-6105-5345; Jiang, Chenyang/0000-0002-6321-3164
NR 10
TC 10
Z9 10
U1 2
U2 14
PU E D P SCIENCES
PI CEDEX A
PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A,
   FRANCE
SN 2100-014X
J9 EPJ WEB CONF
PY 2015
VL 83
AR 03017
DI 10.1051/epjconf/20158303017
PG 6
WC Physics, Multidisciplinary
SC Physics
GA BC3PN
UT WOS:000351844900038
ER

PT J
AU Zou, JD
   Yan, M
   Yao, JL
AF Zou, Junding
   Yan, Mi
   Yao, Jinlei
TI The structural and magnetic properties of the compound Tm5Ge4
SO RSC ADVANCES
LA English
DT Article
ID NEUTRON-DIFFRACTION; PHASE-RELATIONSHIPS; CRYSTAL-STRUCTURE; SYSTEM;
   GD-5(SIXGE1-X)(4); COEXISTENCE; TRANSITION; PRESSURE; SILICON; ALLOYS
AB The compound Tm5Ge4 is the last one in the family of R5Ge4 (R = rare earth elements with magnetic moments) compounds (exclusive of Pm and Eu) whose magnetic properties are still unknown. We prepared high quality Tm5Ge4, and report the detailed crystal structure and magnetic properties. Tm5Ge4 crystallizes in the Sm5Ge4-type ortho-rhombic structure at room temperature, and orders antiferromagnetically at T-N' = 13 and T-N = 21 K. The paramagnetic Curie temperature of Tm5Ge4 is positive (theta(p) = 16 K), and the effective magnetic moment (p(eff) = 7.4 mu(B)/Tm) is in good agreement with the theoretical value of 7.56 mu(B)/Tm3+. The ac susceptibility of Tm5Ge4 shows obvious frequency dependence behaviors suggesting the existence of a ferromagnetic cluster in the antiferromagnetic substance. According to the magnetic hysteresis loop, the intrinsic coercivity of Tm5Ge4 is 2616 Oe at 2 K. Tm5Ge4 exhibits an oscillating magnetocaloric effect owing to a metamagnetic-like transformation induced by a critical magnetic field below 21 K.
C1 [Zou, Junding; Yan, Mi] Zhejiang Univ, Key Lab Novel Mat Informat Technol Zhejiang Prov, State Key Lab Silicon Mat, Sch Mat Sci & Engn, Hangzhou 310027, Zhejiang, Peoples R China.
   [Zou, Junding] Iowa State Univ, US Dept Energy, Ames Lab, Ames, IA 50011 USA.
   [Yao, Jinlei] Suzhou Univ Sci & Technol, Sch Math & Phys, Res Ctr Solid State Phys & Mat, Suzhou 215009, Jiangsu, Peoples R China.
RP Zou, JD (reprint author), Zhejiang Univ, Key Lab Novel Mat Informat Technol Zhejiang Prov, State Key Lab Silicon Mat, Sch Mat Sci & Engn, Hangzhou 310027, Zhejiang, Peoples R China.
EM zoujd@zju.edu.cn; mse_yanmi@zju.edu.cn
RI Yao, Jinlei/D-4977-2012
FU National Natural Science Foundation of China [51471150, 51301116];
   Program for Innovative Research Team in University of Ministry of
   Education of China [IRT13R54]; U.S. Department of Energy, Office of
   Basic Energy Science, Division of Materials Sciences and Engineering;
   U.S. Department of Energy [DE-AC02-07CH11358]
FX This work was supported by the National Natural Science Foundation of
   China (Grant no. 51471150, 51301116) and Program for Innovative Research
   Team in University of Ministry of Education of China (IRT13R54). Work at
   the Ames Laboratory was supported by the U.S. Department of Energy,
   Office of Basic Energy Science, Division of Materials Sciences and
   Engineering. The research was performed at the Ames Laboratory operated
   for the U.S. Department of Energy by Iowa State University under
   Contract no. DE-AC02-07CH11358.
NR 44
TC 1
Z9 1
U1 3
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 34
BP 26850
EP 26855
DI 10.1039/c5ra02620b
PG 6
WC Chemistry, Multidisciplinary
SC Chemistry
GA CE1FF
UT WOS:000351556800051
ER

PT J
AU Mincher, BJ
   Schmitt, NC
   Schuetz, BK
   Shehee, TC
   Hobbs, DT
AF Mincher, Bruce J.
   Schmitt, Nicholas C.
   Schuetz, Brian K.
   Shehee, Thomas C.
   Hobbs, David T.
TI Recent advances in f-element separations based on a new method for the
   production of pentavalent americium in acidic solution
SO RSC ADVANCES
LA English
DT Article
ID ACTINIDE SEPARATIONS; SOLVENT-EXTRACTION; ION-EXCHANGE; LANTHANIDES;
   STRONTIUM; OXIDATION; MECHANISM; PHOSPHATE; KINETICS; CURIUM
AB The peroxydisulfate anion has long been used for the preparation of hexavalent americium (Am-VI) from the normally stable Am-III valence state in mildly acidic solutions. However, there has been no satisfactory means to directly prepare the pentavalent state (Am-V) in that medium. Some early literature reports indicated that the peroxydisulfate oxidation was incomplete, and silver ion catalysis in conjunction with peroxydisulfate became accepted as the means to ensure quantitative generation of Am-VI. Incomplete oxidation would be expected to leave residual Am-III, or to produce Am-V in treated solutions. However, until recently, the use of peroxydisulfate as an Am-V reagent has not been reported. Here, parameters influencing the oxidation were investigated, including peroxydisulfate and acid concentration, temperature, duration of oxidative treatment, and the presence of higher concentrations of other redox active metals such as plutonium. Using optimized conditions determined here, quantitative Am-V was prepared in an acidic solution and the UV/Vis extinction coefficients of the Am-V 513 nm peak were measured over a range of nitric acid concentrations. The utility of Am-V for separations from the lanthanides and curium by solvent extraction, organic column chromatography and inorganic ion exchangers was also investigated.
C1 [Mincher, Bruce J.; Schmitt, Nicholas C.; Schuetz, Brian K.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
   [Shehee, Thomas C.; Hobbs, David T.] Savannah River Natl Lab, Aiken, SC 29808 USA.
RP Mincher, BJ (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA.
EM bruce.mincher@inl.gov
RI Mincher, Bruce/C-7758-2017
FU US DOE Office of Nuclear Energy Fuel Cycle R&D Sigma Team for Minor
   Actinide Separations Program under Idaho Operations [DE-AC07-05ID14517];
   Savannah River Operations [DE-AC09-08SR22470]
FX The INL and SRNL work was performed under the US DOE Office of Nuclear
   Energy Fuel Cycle R&D Sigma Team for Minor Actinide Separations Program
   under Idaho Operations Contract DE-AC07-05ID14517 and Savannah River
   Operations Contract DE-AC09-08SR22470.
NR 29
TC 5
Z9 5
U1 1
U2 31
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 34
BP 27205
EP 27210
DI 10.1039/c5ra03196f
PG 6
WC Chemistry, Multidisciplinary
SC Chemistry
GA CE1FF
UT WOS:000351556800099
ER

PT J
AU Xue, YP
   Jin, MJ
   Orjuela, A
   Slininger, PJ
   Dien, BS
   Dale, BE
   Balan, V
AF Xue, Ya-Ping
   Jin, Mingjie
   Orjuela, Andrea
   Slininger, Patricia J.
   Dien, Bruce S.
   Dale, Bruce E.
   Balan, Venkatesh
TI Microbial lipid production from AFEX (TM) pretreated corn stover
SO RSC ADVANCES
LA English
DT Article
ID CELLULOSIC ETHANOL-PRODUCTION; AMMONIA FIBER EXPANSION; CELL OIL
   PRODUCTION; LIGNOCELLULOSIC BIOMASS; OLEAGINOUS MICROORGANISMS;
   BIODIESEL; FERMENTATION; BIOCHEMISTRY; CHALLENGES
AB Lipids having high carbon to heteroatom ratios can be upgraded to bio-diesel and jet fuels which are more advanced drop-in fuels compared to ethanol. The present study investigated microbial lipid production from Ammonia Fiber Expansion (AFEX) pretreated and hydrolyzed corn stover (CS) using an oleaginous yeast strain Lipomyces tetrasporus NRRL Y-11562. Process conditions were optimized for carbon to nitrogen ratio of fermentation medium, fermentation temperature and pH, and solid loading of AFEX-CS. The inhibitory effect of AFEX degradation products on lipid fermentation was also investigated. Both separate hydrolysis and fermentation (SHF) and Rapid Bioconversion with Integrated recycle Technology (RaBIT) processes were used for lipid production. From 1 kg AFEX-CS, 36.7 g lipids were produced via SHF at a titer of 8.4 g L-1 with a yield of 0.08 g g(-1) consumed sugar. A yeast meal stream (97.9 g) was also generated. L. tetrasporus NRRL Y-11562 grew better in AFEX-CS hydrolysate, but produced fewer lipids compared to synthetic medium. Minimal washing of AFEX-CS improved the lipid yield and titer to 0.10 g g(-1) consumed sugar and 10.7 g L-1, respectively. RaBIT on washed AFEX-CS generated a similar amount of lipids compared to SHF with 35% lower enzyme loading. Economic analysis does not favor lignocellulosic lipid production with current lipid yields.
C1 [Xue, Ya-Ping; Jin, Mingjie; Orjuela, Andrea; Dale, Bruce E.; Balan, Venkatesh] Michigan State Univ, Dept Chem Engn & Mat Sci, Biomass Convers Res Lab BCRL, Lansing, MI 48910 USA.
   [Xue, Ya-Ping] Zhejiang Univ Technol, Inst Bioengn, Hangzhou 310014, Zhejiang, Peoples R China.
   [Jin, Mingjie; Orjuela, Andrea; Dale, Bruce E.; Balan, Venkatesh] Michigan State Univ, DOE Great Lakes Bioenergy Res Ctr GLBRC, E Lansing, MI 48824 USA.
   [Slininger, Patricia J.; Dien, Bruce S.] ARS, Natl Ctr Agr Utilizat Res, USDA, Peoria, IL 61604 USA.
RP Jin, MJ (reprint author), Michigan State Univ, Dept Chem Engn & Mat Sci, Biomass Convers Res Lab BCRL, MBI Bldg,3815 Technol Blvd, Lansing, MI 48910 USA.
EM jinmingj@egr.msu.edu
FU China Scholarship Council
FX This work is supported by the China Scholarship Council. We would like
   to thank Novozymes for supplying us commercial enzymes for this work,
   Charles Donald Jr for preparing AFEX-pretreated corn stover and Christa
   Gunawan for analyzing HPLC samples. We would also like to thank the
   members of the Biomass Conversion Research Laboratory (BCRL) at Michigan
   State University for their valuable suggestions. We also thank Dr Cletus
   P. Kurtzman for supplying the culture for this research.
NR 30
TC 4
Z9 4
U1 6
U2 26
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 36
BP 28725
EP 28734
DI 10.1039/c5ra01134e
PG 10
WC Chemistry, Multidisciplinary
SC Chemistry
GA CE5JY
UT WOS:000351870500087
ER

PT J
AU Bazilevskaya, E
   Rother, G
   Mildner, DFR
   Pavich, M
   Cole, D
   Bhatt, MP
   Jin, LX
   Steefel, CI
   Brantley, SL
AF Bazilevskaya, Ekaterina
   Rother, Gernot
   Mildner, David F. R.
   Pavich, Milan
   Cole, David
   Bhatt, Maya P.
   Jin, Lixin
   Steefel, Carl I.
   Brantley, Susan L.
TI How Oxidation and Dissolution in Diabase and Granite Control Porosity
   during Weathering
SO SOIL SCIENCE SOCIETY OF AMERICA JOURNAL
LA English
DT Article
ID SMALL-ANGLE SCATTERING; NEUTRON-SCATTERING; VIRGINIA PIEDMONT; FRACTAL
   GEOMETRY; SAPONITE SERIES; PUERTO-RICO; ROCKS; REPLACEMENT; EVOLUTION;
   REGOLITH
AB Weathering extends to shallower depths on diabase than granite ridgetops despite similar climate and geomorphological regimes of denudation in the Virginia (United States) Piedmont. Deeper weathering has been attributed to advective transport of solutes in granitic rock compared to diffusive transport in diabase. We use neutron scattering (NS) techniques to quantify the total and connected submillimeter porosity (nominal diameters between 1 nm and 10 mm) and specific surface area (SSA) during weathering. The internal surface of each unweathered rock is characterized as both a mass fractal and a surface fractal. The mass fractal describes the distribution of pores (similar to 300 nm to similar to 5 mu m) along grain boundaries and triple junctions. The surface fractal is interpreted as the distribution of smaller features (1-300 nm), that is, the bumps (or irregularities) at the grain-pore interface. The earliest porosity development in the granite is driven by microfracturing of biotite, which leads to the introduction of fluids that initiate dissolution of other silicates. Once plagioclase weathering begins, porosity increases significantly and the mass + surface fractal typical for unweathered granite transforms to a surface fractal as infiltration of fluids continues. In contrast, the mass + surface fractal does not transform to a surface fractal during weathering of the diabase, perhaps consistent with the interpretation that solute transport is dominated by diffusion in that rock. The difference in regolith thickness between granite and diabase is likely due to the different mechanisms of solute transport across the primary silicate reaction front.
C1 [Bazilevskaya, Ekaterina; Brantley, Susan L.] Penn State Univ, Earth & Environm Syst Inst, University Pk, PA 16802 USA.
   [Rother, Gernot] Oak Ridge Natl Lab, Div Chem Sci, Geochem & Interfacial Sci Grp, Oak Ridge, TN 37831 USA.
   [Mildner, David F. R.] NIST, NIST Ctr Neutron Res, Gaithersburg, MD 20899 USA.
   [Pavich, Milan] US Geol Survey, Eastern Geol & Paleoclimate Sci Ctr, Reston, VA 20192 USA.
   [Cole, David] Ohio State Univ, Sch Earth Sci, Columbus, OH 43219 USA.
   [Bhatt, Maya P.] Tribhuvan Univ, Cent Dep Environm Sci, Kathmandu, Nepal.
   [Jin, Lixin] Univ Texas El Paso, Dept Geol Sci, El Paso, TX 79968 USA.
   [Steefel, Carl I.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
RP Bazilevskaya, E (reprint author), Penn State Univ, Earth & Environm Syst Inst, University Pk, PA 16802 USA.
EM eab204@psu.edu
RI Steefel, Carl/B-7758-2010; Rother, Gernot/B-7281-2008
OI Rother, Gernot/0000-0003-4921-6294
FU DOE [DE-FG02-05ER15675]; Division of Chemical Sciences, Geosciences, and
   Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy;
   Department of Energy Office of Basic Energy Sciences, Energy Frontier
   Research Center, "Nanoscale Control of Geologic CO<INF>2</INF>"; Office
   of Science, Office of Basic Energy Sciences, of the U.S. Department of
   Energy [DE-AC02-05CH11231]; National Science Foundation [DMR-0944772]
FX This project was funded by DOE Grant DE-FG02-05ER15675. The research of
   GR was sponsored by the Division of Chemical Sciences, Geosciences, and
   Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy.
   DRC was supported by the Department of Energy Office of Basic Energy
   Sciences as part of an Energy Frontier Research Center, "Nanoscale
   Control of Geologic CO<INF>2</INF>" led by Lawrence Berkeley National
   Laboratory. 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. We specifically
   acknowledge Duluth Parkinson for the help with tomography imaging at
   beamline 8.3.2 at the Advanced Light Source at Lawrence Berkeley
   National Laboratory. The small-angle neutron scattering at the National
   Institute of Standards and Technology, U.S. Department of Commerce, was
   supported in part by the National Science Foundation under Agreement
   DMR-0944772. Transmission electron microscopy and SEM work was done at
   Materials Research Institute, Penn State. The identification of
   commercial instruments in this paper does not imply recommendation or
   endorsement by the National Institute of Standards and Technology, nor
   does it imply that the equipment used are necessarily the best available
   for the purpose.
NR 64
TC 9
Z9 9
U1 3
U2 18
PU SOIL SCI SOC AMER
PI MADISON
PA 677 SOUTH SEGOE ROAD, MADISON, WI 53711 USA
SN 0361-5995
EI 1435-0661
J9 SOIL SCI SOC AM J
JI Soil Sci. Soc. Am. J.
PD JAN-FEB
PY 2015
VL 79
IS 1
BP 55
EP 73
DI 10.2136/sssaj2014.04.0135
PG 19
WC Soil Science
SC Agriculture
GA CE2JB
UT WOS:000351640800007
ER

PT S
AU Bourgin, D
   Courtin, S
   Haas, F
   Goasduff, A
   Stefanini, AM
   Montagnoli, G
   Montanari, D
   Corradi, L
   Huiming, J
   Scarlassara, F
   Fioretto, E
   Simenel, C
   Rowley, N
   Jiang, CL
   Szilner, S
   Mijatovic, T
AF Bourgin, D.
   Courtin, S.
   Haas, F.
   Goasduff, A.
   Stefanini, A. M.
   Montagnoli, G.
   Montanari, D.
   Corradi, L.
   Huiming, J.
   Scarlassara, F.
   Fioretto, E.
   Simenel, C.
   Rowley, N.
   Jiang, C. L.
   Szilner, S.
   Mijatovic, T.
BE Simenel, C
   Gomes, PRS
   Hinde, DJ
   Madhavan, N
   Navin, A
   Rehm, KE
TI Exploring the influence of transfer channels on fusion reactions: the
   case of Ca-40+Ni-58,Ni-64
SO VI INTERNATIONAL CONFERENCE FUSION14
SE EPJ Web of Conferences
LA English
DT Proceedings Paper
CT 6th International Conference on FUSION
CY FEB 24-28, 2014
CL New Delhi, INDIA
ID NI-58
AB Fusion cross sections have been measured in the Ca-40 + Ni-58 and Ca-40 + Ni-64 systems at beam energies ranging from Elab = 104.75 MeV to 153.5 MeV using the Laboratori Nazionali di Legnaro electrostatic deflector. Distributions of barriers have been extracted from the experimental data. Preliminary coupled channel calculations were performed and hints of effects of neutron transfers on the fusion below the barrier in the Ca-40 + Ni-64 are discussed.
C1 [Bourgin, D.; Courtin, S.; Haas, F.; Goasduff, A.; Montanari, D.] CNRS, IN2P3, Inst Pluridisciplinaire Hubert Curien, UMR7178, F-67037 Strasbourg, France.
   [Stefanini, A. M.; Corradi, L.; Huiming, J.; Fioretto, E.] Ist Nazl Fis Nucl, Lab Nazl Legnaro, I-35020 Legnaro, Padova, Italy.
   [Montagnoli, G.; Scarlassara, F.] Univ Padua, Dipartimento Fis, I-35131 Padua, Italy.
   [Montagnoli, G.; Scarlassara, F.] Ist Nazl Fis Nucl, I-35131 Padua, Italy.
   [Simenel, C.] Australian Natl Univ, RSPE, Dept Nucl Phys, Canberra, ACT 2601, Australia.
   [Rowley, N.] Inst Phys Nucl, F-91406 Orsay, France.
   [Jiang, C. L.] Argonne Natl Lab, Argonne, IL 60439 USA.
   [Szilner, S.; Mijatovic, T.] Rudjer Boskovic Inst, HR-10002 Zagreb, Croatia.
RP Courtin, S (reprint author), CNRS, IN2P3, Inst Pluridisciplinaire Hubert Curien, UMR7178, 23 Rue Loess, F-67037 Strasbourg, France.
EM sandrine.courtin@iphc.cnrs.fr
RI Simenel, Cedric/H-3705-2014
OI Simenel, Cedric/0000-0002-2356-7769
NR 13
TC 0
Z9 0
U1 1
U2 4
PU E D P SCIENCES
PI CEDEX A
PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A,
   FRANCE
SN 2100-014X
J9 EPJ WEB CONF
PY 2015
VL 86
AR 00005
DI 10.1051/epjconf/20158600005
PG 3
WC Physics, Multidisciplinary; Physics, Nuclear
SC Physics
GA BC3PF
UT WOS:000351833700005
ER

PT S
AU Stefanini, AM
   Montagnoli, G
   Esbensen, H
   Corradi, L
   Courtin, S
   Fioretto, E
   Goasduff, A
   Grebosz, J
   Haas, F
   Mazzocco, M
   Michelagnoli, C
   Mijatovic, T
   Montanari, D
   Pasqualato, G
   Parascandolo, C
   Scarlassara, F
   Strano, E
   Szilner, S
   Toniolo, N
   Torresi, D
AF Stefanini, A. M.
   Montagnoli, G.
   Esbensen, H.
   Corradi, L.
   Courtin, S.
   Fioretto, E.
   Goasduff, A.
   Grebosz, J.
   Haas, F.
   Mazzocco, M.
   Michelagnoli, C.
   Mijatovic, T.
   Montanari, D.
   Pasqualato, G.
   Parascandolo, C.
   Scarlassara, F.
   Strano, E.
   Szilner, S.
   Toniolo, N.
   Torresi, D.
BE Simenel, C
   Gomes, PRS
   Hinde, DJ
   Madhavan, N
   Navin, A
   Rehm, KE
TI Transfer couplings and hindrance far below the barrier for Ca-40+Zr-96
SO VI INTERNATIONAL CONFERENCE FUSION14
SE EPJ Web of Conferences
LA English
DT Proceedings Paper
CT 6th International Conference on FUSION
CY FEB 24-28, 2014
CL New Delhi, INDIA
ID FUSION
AB The sub-barrier fusion excitation function of Ca-40 + Zr-96 has been measured down to cross sections similar or equal to 2.4 mu b, i.e. two orders of magnitude smaller than obtained in the previous experiment, where the sub-barrier fusion of this system was found to be greatly enhanced with respect to Ca-40 + Zr-90, and the need of coupling to transfer channels was suggested. The purpose of this work was to investigate the behavior of Ca-40 + Zr-96 fusion far below the barrier. The smooth trend of the excitation function has been found to continue, and the logarithmic slope increases very slowly. No indication of hindrance shows up, and a comparison with Ca-48 + Zr-96 is very useful in this respect. A new CC analysis of the complete excitation function has been performed, including explicitly one- and two-nucleon Q > 0 transfer channels. Such transfer couplings bring significant cross section enhancements, even at the level of a few mu b. Locating the hindrance threshold, if any, in Ca-40 + Zr-96 would require challenging measurements of cross sections in the sub-mu b range.
C1 [Stefanini, A. M.; Corradi, L.; Fioretto, E.; Toniolo, N.] Ist Nazl Fis Nucl, Lab Nazl Legnaro, I-35020 Padua, Italy.
   [Montagnoli, G.; Mazzocco, M.; Michelagnoli, C.; Montanari, D.; Pasqualato, G.; Parascandolo, C.; Scarlassara, F.; Strano, E.; Torresi, D.] Univ Padua, Dipartimento Fis & Astron, I-35131 Padua, Italy.
   [Montagnoli, G.; Mazzocco, M.; Michelagnoli, C.; Montanari, D.; Pasqualato, G.; Parascandolo, C.; Scarlassara, F.; Strano, E.; Torresi, D.] Ist Nazl Fis Nucl, Sez Padova, I-35131 Padua, Italy.
   [Esbensen, H.] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA.
   [Courtin, S.; Haas, F.] Univ Strasbourg, CNRS, IN2P3, IPHC, F-67037 Strasbourg 2, France.
   [Goasduff, A.] CNRS, IN2P3, CSNSM, F-91405 Orsay, France.
   [Goasduff, A.] Univ Paris 11, F-91405 Orsay, France.
   [Grebosz, J.] Polish Acad Sci, Inst Nucl Phys, PL-31342 Krakow, Poland.
   [Mijatovic, T.] Rudjer Boskovic Inst, HR-10002 Zagreb, Croatia.
RP Stefanini, AM (reprint author), Ist Nazl Fis Nucl, Lab Nazl Legnaro, I-35020 Padua, Italy.
EM alberto.stefanini@lnl.infn.it
OI Scarlassara, Fernando/0000-0002-4663-8216
NR 19
TC 0
Z9 0
U1 0
U2 6
PU E D P SCIENCES
PI CEDEX A
PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A,
   FRANCE
SN 2100-014X
J9 EPJ WEB CONF
PY 2015
VL 86
AR 00056
DI 10.1051/epjconf/20158600056
PG 4
WC Physics, Multidisciplinary; Physics, Nuclear
SC Physics
GA BC3PF
UT WOS:000351833700056
ER

PT J
AU An, K
   Somorjai, GA
AF An, Kwangjin
   Somorjai, Gabor A.
TI Nanocatalysis I: Synthesis of Metal and Bimetallic Nanoparticles and
   Porous Oxides and Their Catalytic Reaction Studies
SO CATALYSIS LETTERS
LA English
DT Article
DE Nanocatalysis; Mesoporous; Bimetallic; Core/shell; Strong-metal support
   interaction; Selectivity
ID GENERATION VIBRATIONAL SPECTROSCOPY; SINGLE-CRYSTAL SURFACES; SHAPE
   CONTROL; CORE-SHELL; PLATINUM NANOPARTICLES; PYRROLE HYDROGENATION;
   BENZENE HYDROGENATION; SUPPORT INTERACTIONS; PARTICLE-SIZE; N-HEXANE
AB In recent heterogeneous catalysis, much effort has been made in understanding how the size, shape, and composition of nanoparticles and oxide-metal interfaces affect catalytic performance at the molecular level. Recent advances in colloidal synthetic techniques enable preparing diverse metallic or bimetallic nanoparticles with well-defined size, shape, and composition and porous oxides as a high surface support. As nanoparticles become smaller, new chemical, physical, and catalytic properties emerge. Geometrically, as the smaller the nanoparticle the greater the relative number of edge and corner sites per unit surface of the nanoparticle. When the nanoparticles are smaller than a critical size (2.7 nm), finite-size effects such as a change of adsorption strength or oxidation state are revealed by changes in their electronic structures. By alloying two metals, the formation of heteroatom bonds and geometric effects such as strain due to the change of metal-metal bond lengths cause new electronic structures to appear in bimetallic nanoparticles. Ceaseless catalytic reaction studies have been discovered that the highest reaction yields, product selectivity, and process stability were achieved by determining the critical size, shape, and composition of nanoparticles and by choosing the appropriate oxide support. Depending on the pore size, various kinds of micro-, meso-, and macro-porous materials are fabricated by the aid of structure-directing agents or hard-templates. Recent achievements for the preparation of versatile core/shell nanostructures composing mesoporous oxides, zeolites, and metal organic frameworks provide new insights toward nanocatalysis with novel ideas.
C1 [An, Kwangjin; Somorjai, Gabor A.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
   [An, Kwangjin; Somorjai, Gabor A.] Lawrence Berkeley Natl Lab, Chem Sci Div, Berkeley, CA 94720 USA.
   [An, Kwangjin; Somorjai, Gabor A.] Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA.
RP Somorjai, GA (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
EM somorjai@berkeley.edu
RI Foundry, Molecular/G-9968-2014
FU Director, Office of Basic Energy Sciences, Materials Science and
   Engineering Division of the U.S. Department of Energy
   [DE-AC02-05CH11231]; Chevron Corporation.
FX This work was supported by the Director, Office of Basic Energy
   Sciences, Materials Science and Engineering Division of the U.S.
   Department of Energy under Contract No. DE-AC02-05CH11231. The user
   project at the Advanced Light Source and the Molecular Foundry of the
   Lawrence Berkeley National Laboratory, a DOE Office of Science User
   Facility. The nanoparticle synthesis was funded by Chevron Corporation.
   We thank Walter Ralston for correcting the proof.3
NR 72
TC 20
Z9 20
U1 16
U2 96
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1011-372X
EI 1572-879X
J9 CATAL LETT
JI Catal. Lett.
PD JAN
PY 2015
VL 145
IS 1
BP 233
EP 248
DI 10.1007/s10562-014-1399-x
PG 16
WC Chemistry, Physical
SC Chemistry
GA AY7BT
UT WOS:000347717000028
ER

PT J
AU Alayoglu, S
   Somorjai, GA
AF Alayoglu, Selim
   Somorjai, Gabor A.
TI Nanocatalysis II: In Situ Surface Probes of Nano-Catalysts and
   Correlative Structure-Reactivity Studies
SO CATALYSIS LETTERS
LA English
DT Article
DE In situ NEXAFS; APXPS; In situ SFG; Environmental transmission electron
   microscopy; Metal-support interaction; Spillover
ID SUM-FREQUENCY GENERATION; ENHANCED RAMAN-SPECTROSCOPY; FISCHER-TROPSCH
   SYNTHESIS; RAY-ABSORPTION-SPECTROSCOPY; TEMPERATURE CO OXIDATION; HIGH
   GAS-PRESSURES; ENERGY ION-SCATTERING; FT-IR SPECTROSCOPY; REAL-TIME
   PROBE; 3D ATOM-PROBE
AB Model nano-catalysts with monodisperse particle sizes and architectures are essential for a fundamental understanding of surface property dynamics during catalytic reactions. Surface tools and techniques, when conducted under catalytically relevant temperature and pressure conditions, render possible measurements of dynamic surface properties such as oxidation state, composition, coordination, and bonding. Near edge X-ray absorption fine structure (NEXAFS) spectroscopy with purposely built in situ reaction cells and ambient pressure X-ray photoelectron spectroscopy (APXPS) provide (near) surface sensitive and chemical specific information on the oxidation states of metal and oxide (co-)catalysts as well as adsorbent functional elements such C, O and N under reactive gas atmospheres and even liquid environments. Likewise, sum frequency generation (SFG) vibrational spectroscopy with in situ reaction cells helps uncover the bonding geometry and configuration of the topmost surface again under conditions pertinent to catalysis. Furthermore, the local dynamics in the nanoscale and on the single particle level are revealed by environmental transmission electron microscopy (ETEM) and the spectro-microscopy techniques equipped within. A correlative approach, where an array of these in situ tools and techniques were conducted in parallel with catalytic measurements, was employed to gain molecular insight into some of the modern scientific challenges in heterogeneous catalysis. Several case examples of this correlative approach are presented here. The CO oxidation reaction over hybrid nano-catalysts of Pt nanoparticles (NPs) with various mesoporous metal oxides such as Co3O4, MnO2 and CeO2 was explored in relation to bifunctional catalysis and interfacial charge transfer chemistry by using in situ NEXAFS spectroscopy. Likewise, bimetallic CoPt and PtSn nanoparticle catalysts supported on silica were investigated by using a combination of in situ NEXAFS spectroscopy and APXPS. Next, CO2 hydrogenation was carried out over bimetallic CoPt/SiO2 and Co/TiO2 hybrid nano-catalysts. In this case, in situ NEXAFS spectroscopy, APXPS, and ETEM indicated severe, yet reversible, surface restructuring that involved hydrogen atom spillover. Finally, similar to 2 nm Pt NPs were investigated using in situ SFG to study hydrogenation and hydrogenative isomerization reactions. Specifically, SFG indicated that the hydrogenation of furfural and crotonaldehyde proceed by interfacial hydrogen atom spillover from TiO2, while the hydrogenative isomerization of methylcyclopentane (MCP) proceeds by spillover and surface diffusion of cyclohexene over mesoporous zeolites. These studies unequivocally indicated the presence of a particular reaction channel that involved one way flow of charged (i.e. electrons or protons) or neutral species (i.e. reactants) at a broadly defined interface between metals and oxides. In addition to these case studies, experimental approaches employing capillary flow micro-reactors are discussed in relation toward the goal of short time resolutions that could help isolate such charged or neutral intermediates in the future.
C1 [Alayoglu, Selim; Somorjai, Gabor A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Chem Sci Div, Berkeley, CA USA.
   [Alayoglu, Selim; Somorjai, Gabor A.] Univ Calif Berkeley, Dept Chem, Berkeley, CA USA.
RP Somorjai, GA (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Chem Sci Div, Berkeley, CA USA.
EM salayoglu@lbl.gov; somorjai@berkeley.edu
RI Foundry, Molecular/G-9968-2014
FU Materials Science Division (MSD) at the Lawrence Berkeley National
   Laboratory; Director, Office of Energy Research, Office of Basic Energy
   Sciences of the U.S. Department of Energy [DE-AC02-05CH1123]
FX Instrument part of this work was funded by the Materials Science
   Division (MSD) at the Lawrence Berkeley National Laboratory. The
   research in the MSD; and the user projects in the Advanced Light Source,
   Molecular Foundry and National Center for Electron Microscopy were
   supported by the Director, Office of Energy Research, Office of Basic
   Energy Sciences of the U.S. Department of Energy under Contract
   DE-AC02-05CH1123.
NR 120
TC 5
Z9 5
U1 24
U2 120
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1011-372X
EI 1572-879X
J9 CATAL LETT
JI Catal. Lett.
PD JAN
PY 2015
VL 145
IS 1
BP 249
EP 271
DI 10.1007/s10562-014-1398-y
PG 23
WC Chemistry, Physical
SC Chemistry
GA AY7BT
UT WOS:000347717000029
ER

PT J
AU Mittal, S
   Vetter, JS
AF Mittal, Sparsh
   Vetter, Jeffrey S.
TI A Survey of Methods for Analyzing and Improving GPU Energy Efficiency
SO ACM COMPUTING SURVEYS
LA English
DT Article
DE Experimentation; Management; Measurement; Performance; Analysis; GPU
   (graphics-processing unit); energy saving; power management; energy
   efficiency; architecture techniques; power model; green computing
ID REGISTER FILE; POWER; PERFORMANCE; PROCESSOR; SYSTEMS; COMPUTATION;
   TRADEOFFS; SELECTION; CACHE
AB Recent years have witnessed phenomenal growth in the computational capabilities and applications of GPUs. However, this trend has also led to a dramatic increase in their power consumption. This article surveys research works on analyzing and improving energy efficiency of GPUs. It also provides a classification of these techniques on the basis of their main research idea. Further, it attempts to synthesize research works that compare the energy efficiency of GPUs with other computing systems (e.g., FPGAs and CPUs). The aim of this survey is to provide researchers with knowledge of the state of the art in GPU power management and motivate them to architect highly energy-efficient GPUs of tomorrow.
C1 [Mittal, Sparsh] Iowa State Univ, Ames, IA USA.
   [Vetter, Jeffrey S.] Oak Ridge Natl Lab, Future Technol Grp, Oak Ridge, TN 37830 USA.
   [Vetter, Jeffrey S.] Georgia Tech, Atlanta, GA USA.
RP Mittal, S (reprint author), Oak Ridge Natl Lab, Future Technol Grp, 1 Bethel Valley Rd,Bldg 5100,MS-6173, Oak Ridge, TN 37830 USA.
EM mittals@ornl.gov; vetter@ornl.gov
FU UT-Battelle, LLC [DE-AC05-00OR22725]; Office of Advanced Scientific
   Computing Research in the U.S. Department of Energy
FX The work was performed when Sparsh Mittal was at Iowa State University.
   The article has been authored by Oak Ridge National Laboratory, which is
   managed by UT-Battelle, LLC under Contract #DE-AC05-00OR22725 to the
   U.S. government. 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. This research is sponsored by the Office of Advanced
   Scientific Computing Research in the U.S. Department of Energy.
NR 145
TC 5
Z9 5
U1 0
U2 9
PU ASSOC COMPUTING MACHINERY
PI NEW YORK
PA 2 PENN PLAZA, STE 701, NEW YORK, NY 10121-0701 USA
SN 0360-0300
EI 1557-7341
J9 ACM COMPUT SURV
JI ACM Comput. Surv.
PD JAN
PY 2015
VL 47
IS 2
AR 19
DI 10.1145/2636342
PG 23
WC Computer Science, Theory & Methods
SC Computer Science
GA CD9SE
UT WOS:000351437800005
ER

PT J
AU Singh, A
   Taylor, LE
   Vander Wall, TA
   Linger, J
   Himmel, ME
   Podkaminer, K
   Adney, WS
   Decker, SR
AF Singh, Arjun
   Taylor, Larry E., II
   Vander Wall, Todd A.
   Linger, Jeffrey
   Himmel, Michael E.
   Podkaminer, Kara
   Adney, William S.
   Decker, Stephen R.
TI Heterologous protein expression in Hypocrea jecorina: A historical
   perspective and new developments
SO BIOTECHNOLOGY ADVANCES
LA English
DT Review
DE Trichoderma reesei; Hypocrea jecorina; QM6a; Rut-C30; cbh1; Cel7A;
   Cellobiohydrolase; cbh1 deletion; Fungal transformation; Cellulase
   expression systems
ID FUNGUS TRICHODERMA-REESEI; STEP GENE REPLACEMENT; BETA-GLUCOSIDASE GENE;
   CELLOBIOHYDROLASE-I; TRANSFORMATION SYSTEM; SACCHAROMYCES-CEREVISIAE;
   HORMOCONIS-RESINAE; FILAMENTOUS FUNGI; PICHIA-PASTORIS; GLUCOAMYLASE-P
AB Hypocrea jecorina, the sexual teleomorph of Trichoderma reesei, has long been favored as an industrial cellulase producer, first utilizing its native cellulase system and later augmented by the introduction of heterologous enzymatic activities or improved variants of native enzymes. Expression of heterologous proteins in H. jecorina was once considered difficult when the target was an improved variant of a native cellulase. Developments over the past nearly 30 years have produced strains, vectors, and selection mechanisms that have continued to simplify and streamline heterologous protein expression in this fungus. More recent developments in fungal molecular biology have pointed the way toward a fundamental transformation in the ease and efficiency of heterologous protein expression in this important industrial host. Here, I) we provide a historical perspective on advances in H. jecorina molecular biology, 2) outline host strain engineering, transformation, selection, and expression strategies, 3) detail potential pitfalls when working with this organism, and 4) provide consolidated examples of successful cellulase expression outcomes from our laboratory. (C) 2014 Published by Elsevier Inc.
C1 [Singh, Arjun; Linger, Jeffrey] Natl Renewable Energy Lab, Natl Bioenergy Ctr, Golden, CO 80401 USA.
   [Taylor, Larry E., II; Vander Wall, Todd A.; Himmel, Michael E.; Podkaminer, Kara; Adney, William S.; Decker, Stephen R.] Natl Renewable Energy Lab, Biosci Ctr, Golden, CO 80401 USA.
RP Decker, SR (reprint author), NREL, 15013 Denver West Pkwy, Golden, CO 80401 USA.
EM Steve.decker@nrel.gov
FU U.S. Department of Energy [DE-AC36-08GO28308]; National Renewable Energy
   Laboratory; DOE Office of Energy Efficiency and Renewable Energy,
   Bioenergy Technologies Office
FX This work was supported by the U.S. Department of Energy under Contract
   No. DE-AC36-08GO28308 with the National Renewable Energy Laboratory.
   Funding for the work was provided by the DOE Office of Energy Efficiency
   and Renewable Energy, Bioenergy Technologies Office.
NR 107
TC 7
Z9 7
U1 6
U2 23
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 0734-9750
EI 1873-1899
J9 BIOTECHNOL ADV
JI Biotechnol. Adv.
PD JAN-FEB
PY 2015
VL 33
IS 1
BP 142
EP 154
DI 10.1016/j.biotechadv.2014.11.009
PG 13
WC Biotechnology & Applied Microbiology
SC Biotechnology & Applied Microbiology
GA CD8BY
UT WOS:000351321400010
PM 25479282
ER

PT S
AU Solecki, W
   Rosenzweig, C
   Blake, R
   de Sherbinin, A
   Matte, T
   Moshary, F
   Rosenzweig, B
   Arend, M
   Gaffin, S
   Bou-Zeid, E
   Rule, K
   Sweeny, G
   Dessy, W
AF Solecki, William
   Rosenzweig, Cynthia
   Blake, Reginald
   de Sherbinin, Alex
   Matte, Tom
   Moshary, Fred
   Rosenzweig, Bernice
   Arend, Mark
   Gaffin, Stuart
   Bou-Zeid, Elie
   Rule, Keith
   Sweeny, Geraldine
   Dessy, Wendy
BE Rosenzweig, C
   Solecki, W
TI New York City Panel on Climate Change 2015 Report Chapter 6: Indicators
   and Monitoring
SO BUILDING THE KNOWLEDGE BASE FOR CLIMATE RESILIENCY: NEW YORK CITY PANEL
   ON CLIMATE CHANGE 2015 REPORT
SE Annals of the New York Academy of Sciences
LA English
DT Article; Book Chapter
ID MANAGEMENT; SHIFTS
C1 [Solecki, William] CUNY, Inst Sustainable Cities, New York, NY 10021 USA.
   [Rosenzweig, Cynthia] Columbia Univ, Climate Impacts Grp, NASA Goddard Inst Space Studies, Ctr Climate Syst Res,Earth Inst, New York, NY USA.
   [Blake, Reginald] CUNY, Dept Phys, New York City Coll Technol, Brooklyn, NY 11210 USA.
   [Blake, Reginald] NASA, Goddard Inst Space Studies, Climate Impacts Grp, Washington, DC 20546 USA.
   [de Sherbinin, Alex] Columbia Univ, CIESIN, Palisades, NY USA.
   [Matte, Tom] New York City Dept Hlth & Mental Hyg, New York, NY USA.
   [Moshary, Fred; Arend, Mark] CUNY, City Coll New York, NOAA CREST, New York, NY 10021 USA.
   [Rosenzweig, Bernice] CUNY, CUNY Environm Crossrd, City Coll New York, New York, NY 10021 USA.
   [Gaffin, Stuart] Columbia Univ, Earth Inst, Ctr Climate Syst Res, New York, NY USA.
   [Bou-Zeid, Elie] Princeton Univ, Dept Civil & Environm Engn, Princeton, NJ 08544 USA.
   [Rule, Keith] Princeton Univ, Plasma Phys Lab, Princeton, NJ USA.
   [Sweeny, Geraldine; Dessy, Wendy] New York City Mayors Off Operat, New York, NY USA.
RP Solecki, W (reprint author), CUNY Hunter Coll, Dept Geog, New York, NY 10021 USA.
OI de Sherbinin, Alex/0000-0002-8875-4864
NR 49
TC 2
Z9 2
U1 0
U2 5
PU BLACKWELL SCIENCE PUBL
PI OXFORD
PA OSNEY MEAD, OXFORD OX2 0EL, ENGLAND
SN 0077-8923
J9 ANN NY ACAD SCI
JI Ann.NY Acad.Sci.
PY 2015
VL 1336
BP 89
EP 106
DI 10.1111/nyas.12587
PG 18
WC Environmental Sciences
SC Environmental Sciences & Ecology
GA BC3EX
UT WOS:000351586900010
PM 25688948
ER

PT J
AU Durham, JL
   Kirshenbaum, K
   Takeuchi, ES
   Marschilok, AC
   Takeuchi, KJ
AF Durham, Jessica L.
   Kirshenbaum, Kevin
   Takeuchi, Esther S.
   Marschilok, Amy C.
   Takeuchi, Kenneth J.
TI Synthetic control of composition and crystallite size of silver ferrite
   composites: profound electrochemistry impacts
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID HYDROTHERMAL SYNTHESIS; DELAFOSSITE STRUCTURE; PRE-EDGE; K-EDGE; IRON;
   MAGNETITE; FE; COORDINATION; HOLLANDITE; CHEMISTRY
AB A paradigm for concomitant control of crystallite size and composition of bimetallic composites via co-precipitation is introduced. Direct preparation of composites of silver ferrite and amorphous maghemite via nonstoichiometric synthesis was demonstrated. Notable impact on electrochemistry was observed, with similar to 200% increase in reversible capacity for the small crystallite material.
C1 [Durham, Jessica L.; Takeuchi, Esther S.; Marschilok, Amy C.; Takeuchi, Kenneth J.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA.
   [Kirshenbaum, Kevin; Takeuchi, Esther S.] Brookhaven Natl Lab, Upton, NY 11973 USA.
   [Takeuchi, Esther S.; Marschilok, Amy C.; Takeuchi, Kenneth J.] SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA.
RP Takeuchi, KJ (reprint author), SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA.
EM kenneth.takeuchi.1@stonybrook.edu
FU Department of Energy (DOE), Office of Basic Energy Sciences (BES)
   [DE-SC0008512]; Gertrude and Maurice Goldhaber Distinguished Fellowship
   Program; DOE, Office of Science, BES [DE-AC02-98CH10886]
FX The authors acknowledge the Department of Energy (DOE), Office of Basic
   Energy Sciences (BES), under Grant DE-SC0008512. K. Kirshenbaum
   acknowledges the Gertrude and Maurice Goldhaber Distinguished Fellowship
   Program. X-ray absorption spectra were collected on beam line X11A at
   Brookhaven National Laboratory's National Synchrotron Light Source
   (NSLS), supported by the DOE, Office of Science, BES, under Contract No.
   DE-AC02-98CH10886. The authors acknowledge K. Pandya for assistance with
   XAS.
NR 33
TC 6
Z9 6
U1 0
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 24
BP 5120
EP 5123
DI 10.1039/c4cc10277k
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CD6TI
UT WOS:000351221900042
PM 25714656
ER

PT J
AU Liu, GK
AF Liu, Guokui
TI Advances in the theoretical understanding of photon upconversion in
   rare-earth activated nanophosphors
SO CHEMICAL SOCIETY REVIEWS
LA English
DT Review
ID ORBIT-LATTICE RELAXATION; NEAR-INFRARED EMISSION; CRYSTAL-FIELD
   ANALYSIS; ENERGY-TRANSFER; CONFIGURATION-INTERACTION; LANTHANIDE IONS;
   SPECTROSCOPIC PROPERTIES; DIELECTRIC PARTICLES; EXCITED-STATES;
   ANTI-STOKES
AB Photon upconversion in rare earth activated phosphors involves multiple mechanisms of electronic transitions. Stepwise optical excitation, energy transfer, and various nonlinear and collective light-matter interaction processes act together to convert low-energy photons into short-wavelength light emission. Upconversion luminescence from nanomaterials exhibits additional size and surface dependencies. A fundamental understanding of the overall performance of an upconversion system requires basic theories on the spectroscopic properties of solids containing rare earth ions. This review article surveys the recent progress in the theoretical interpretations of the spectroscopic characteristics and luminescence dynamics of photon upconversion in rare earth activated phosphors. The primary aspects of upconversion processes, including energy level splitting, transition probability, line broadening, nonradiative relaxation and energy transfer, are covered with an emphasis on interpreting experimental observations. Theoretical models and methods for analyzing nano-phenomena in upconversion are introduced with detailed discussions on recently reported experimental results.
C1 Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Liu, GK (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM gkliu@anl.gov
FU US Department of Energy, Office of Science, Office of Basic Energy
   Sciences, Division of Chemical Sciences, Geosciences, and Biosciences
   [DE-AC02-06CH11357]; CAS/SAFEA International Partnership Program for
   Creative Research Teams
FX This material is based upon work supported by the US Department of
   Energy, Office of Science, Office of Basic Energy Sciences, Division of
   Chemical Sciences, Geosciences, and Biosciences, under contract
   DE-AC02-06CH11357. The author acknowledges travel support from the
   CAS/SAFEA International Partnership Program for Creative Research Teams.
NR 102
TC 46
Z9 46
U1 24
U2 120
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 6
BP 1635
EP 1652
DI 10.1039/c4cs00187g
PG 18
WC Chemistry, Multidisciplinary
SC Chemistry
GA CD7BI
UT WOS:000351244800015
PM 25286989
ER

PT J
AU Chan, EM
AF Chan, Emory M.
TI Combinatorial approaches for developing upconverting nanomaterials:
   high-throughput screening, modeling, and applications
SO CHEMICAL SOCIETY REVIEWS
LA English
DT Review
ID UP-CONVERSION LUMINESCENCE; RARE-EARTH IONS; TRANSMISSION
   ELECTRON-MICROSCOPY; LANTHANIDE-DOPED NANOPARTICLES; CONVERTING PHOSPHOR
   REPORTERS; SIZE-EXCLUSION CHROMATOGRAPHY; CORE-SHELL NANOPARTICLES; PAR
   TRANSFERT DENERGIE; UN TUNGSTATE MIXTE; ENERGY-TRANSFER
AB Colloidal nanoparticles doped with lanthanide ions can upconvert near-infrared light to visible frequencies, enabling the application of such materials to biological imaging and luminescent solar concentration. The optical properties of upconverting nanomaterials are determined by their combination of lanthanide dopants, by their morphology, by their host matrices, and by their surface ligands. Identifying ideal compositions and synthesis conditions for these materials can be tedious and time-consuming due to the large number of parameters to optimize. This review surveys the use of combinatorial strategies to rapidly screen and optimize diverse libraries of upconverting nanomaterials. I will review high-throughput techniques for synthesizing and characterizing large libraries of nanocrystals, and I will discuss theoretical methods for modeling the optical properties of lanthanide-doped materials. Case studies will illustrate the use of these approaches for optimizing the physical properties of upconverting nanoparticles, including cases in which unexpected phenomena were revealed. Finally, this review will identify promising opportunities in which combinatorial techniques could accelerate on-going research or facilitate the discovery of novel upconverting nanomaterials that overcome fundamental limitations of current material designs.
C1 Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
RP Chan, EM (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
EM EMChan@lbl.gov
RI Foundry, Molecular/G-9968-2014
FU Office of Science, Office of Basic Energy Sciences, of the U.S.
   Department of Energy (DOE) [DE-AC02-05CH11231]
FX Work at the Molecular Foundry, Lawrence Berkeley National Laboratory was
   supported by the Office of Science, Office of Basic Energy Sciences, of
   the U.S. Department of Energy (DOE) under Contract No.
   DE-AC02-05CH11231. The author acknowledges D. Hsieh for valuable input
   on this manuscript; C. Dodson and R. Zia for assistance with
   calculations; and E. Levy, A. Gotlin, J. Lee, C. Guan, J. Goldberg, J.
   Urban, D. Milliron, B. Cohen, and J. Schuck for helpful discussions and
   contributions to this research.
NR 234
TC 31
Z9 31
U1 22
U2 116
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 6
BP 1653
EP 1679
DI 10.1039/c4cs00205a
PG 27
WC Chemistry, Multidisciplinary
SC Chemistry
GA CD7BI
UT WOS:000351244800016
PM 25287124
ER

PT J
AU Kumar, G
   Swaminathan, S
AF Kumar, Gyanendra
   Swaminathan, Subramanyam
TI Recent Developments with Metalloprotease Inhibitor Class of Drug
   Candidates for Botulinum Neurotoxins
SO CURRENT TOPICS IN MEDICINAL CHEMISTRY
LA English
DT Review
DE Bioterrorism; Clostridium botulinum; Drug discovery; Neurotoxin;
   Protease inhibitor
ID LIGHT-CHAIN PROTEASE; CLOSTRIDIUM-BOTULINUM; SMALL-MOLECULE; SEROTYPE-A;
   SUBSTRATE RECOGNITION; PROTEOLYTIC ACTIVITY; POTENT INHIBITORS; SNAP-25
   SUBSTRATE; INFANT BOTULISM; TOXIN
AB Botulinum Neurotoxins are the most poisonous of all toxins with lethal dose in nanogram quantities. They are potential biological warfare and bioterrorism agents due to their high toxicity and ease of preparation. On the other hand BoNTs are also being increasingly used for therapeutic and cosmetic purposes, and with that the chances of accidental overdose are increasing. And despite the potential damage they could cause to human health, there are no post-intoxication drugs available so far. But progress is being made in this direction. The crystal structures in native form and bound with substrate peptides have been determined, and these are enabling structure-based drug discovery possible. High throughput assays have also been designed to speed up the screening progress. Substrate-based and small molecule inhibitors have been identified. But turning high affinity inhibitors into clinically viable drug candidates has remained a challenge. We discuss here the latest developments and the future challenges in drug discovery for Botulinum neurotoxins.
C1 [Kumar, Gyanendra; Swaminathan, Subramanyam] Brookhaven Natl Lab, Biol Environm & Climate Sci Dept, Upton, NY 11973 USA.
   [Kumar, Gyanendra] St Jude Childrens Res Hosp, Dept Struct Biol, Memphis, TN USA.
RP Swaminathan, S (reprint author), Brookhaven Natl Lab, Biol Environm & Climate Sci Dept, 50 Bell Ave,Bldg 463, Upton, NY 11973 USA.
EM Gyanendra.Kumar@StJude.Org; swami@bnl.gov
FU DTRA under DOE prime [BO742081, DEAC02-98CH10886]; Brookhaven National
   Laboratory
FX Research was supported by an award from DTRA BO742081 under DOE prime
   contract No. DEAC02-98CH10886 (PI: SS) with Brookhaven National
   Laboratory. The United States Government retains and the publisher, by
   accepting the article for publication, acknowledges that the United
   States Government retains a non-exclusive, paid-up, irrevocable,
   world-wide license to publish or reproduce the published form of this
   manuscript, or allow others to do so, for United States Government
   purposes.
NR 76
TC 4
Z9 4
U1 2
U2 7
PU BENTHAM SCIENCE PUBL LTD
PI SHARJAH
PA EXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB
   EMIRATES
SN 1568-0266
EI 1873-4294
J9 CURR TOP MED CHEM
JI Curr. Top. Med. Chem.
PY 2015
VL 15
IS 7
BP 685
EP 695
PG 11
WC Chemistry, Medicinal
SC Pharmacology & Pharmacy
GA CD6KM
UT WOS:000351198000010
PM 25751268
ER

PT J
AU Connelly, SJ
   Wiedner, ES
   Appel, AM
AF Connelly, Samantha J.
   Wiedner, Eric S.
   Appel, Aaron M.
TI Predicting the reactivity of hydride donors in water: thermodynamic
   constants for hydrogen
SO DALTON TRANSACTIONS
LA English
DT Article
ID TRANSITION-METAL-COMPLEXES; ELECTRODE-POTENTIALS; CARBON-DIOXIDE;
   AQUEOUS-SOLUTION; CO2 REDUCTION; HYDRATION ENERGIES; NICKEL-CATALYST;
   ACIDITY; PROTON; H-2
AB The chemical reactivity of hydride complexes can be predicted using bond strengths for homolytic and heterolytic cleavage of bonds to hydrogen. To determine these bond strengths, thermodynamic constants describing the stability of H+, H-center dot, H-, and H-2 are essential and need to be used uniformly to enable the prediction of reactivity and equilibria. Due to discrepancies in the literature for the constants used in water, we propose the use of a set of self-consistent constants with convenient standard states.
C1 [Connelly, Samantha J.; Wiedner, Eric S.; Appel, Aaron M.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Wiedner, ES (reprint author), Pacific NW Natl Lab, PBO 999,MS K2-57, Richland, WA 99352 USA.
EM eric.wiedner@pnnl.gov; aaron.appel@pnnl.gov
OI Wiedner, Eric/0000-0002-7202-9676; Appel, Aaron/0000-0002-5604-1253
FU U.S. Department of Energy, Office of Science, Office of Basic Energy
   Sciences, Division of Chemical Sciences, Geosciences Biosciences
FX The authors thank Dr James Muckerman, Dr Daniel DuBois, Dr Donald
   Camaioni, and Prof. Alexander Miller for helpful discussions. The work
   was supported by the U.S. Department of Energy, Office of Science,
   Office of Basic Energy Sciences, Division of Chemical Sciences,
   Geosciences & Biosciences.
NR 63
TC 17
Z9 17
U1 7
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 13
BP 5933
EP 5938
DI 10.1039/c4dt03841j
PG 6
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CE0EF
UT WOS:000351476600001
PM 25697077
ER

PT J
AU Shamloo, A
   Heibatollahi, M
   Mofrad, MRK
AF Shamloo, Amir
   Heibatollahi, Motahare
   Mofrad, Mohammad R. K.
TI Directional migration and differentiation of neural stem cells within
   three-dimensional microenvironments
SO INTEGRATIVE BIOLOGY
LA English
DT Article
ID TRAUMATIC BRAIN-INJURY; EXTRACELLULAR-MATRIX; MICROFLUIDIC DEVICE;
   PRECURSOR CELLS; GROWTH-FACTOR; SUBVENTRICULAR ZONE; ADULT NEUROGENESIS;
   CHEMOTAXIS; NEURONS; REPAIR
AB A Harnessing neural stem cells to repair neuronal damage is a promising potential treatment for neuronal diseases. To enable future therapeutic efficacy, the survival, proliferation, migration and differentiation of neural stem/progenitor cells (NPCs) should be accurately studied and optimized in in vitro platforms before transplanting these cells into the body for treatment purposes. Such studies can determine the appropriate quantities of the biochemical and biomechanical factors needed to control and optimize NPC behavior in vivo. In this study, NPCs were cultured within a microfluidic device while being encapsulated within the collagen matrix. The migration and differentiation of NPCs were studied in response to varying concentrations of nerve growth factor (NGF) and within varying densities of collagen matrices. It was shown that the migration and differentiation of NPCs can be significantly improved by providing the appropriate range of NGF concentrations while encapsulating the cells within the collagen matrix of optimal density. In particular, it was observed that within collagen matrices of intermediate density (0.9 mg ml(-1)), NPCs have a higher ability to migrate farther and in a collective manner while their differentiation into neurons is significantly higher and the cells can form protrusions and connections with their neighboring cells. Within collagen matrices with higher densities (1.8 mg ml (-1)), the cells did not migrate significantly as compared to the ones within lower matrix densities; within the matrices with lower collagen densities (0.45 mg ml(-1)) most of the cells migrated in an individual manner. However, no significant differentiation into neurons was observed for these two cases. It was also found that depending on the collagen matrix density, a minimum concentration of NGF caused a collective migration of NPCs, and a minimum concentration gradient of this factor stimulated the directional navigation of the cells. The results of this study can be implemented in designing platforms appropriate for regeneration of damaged neuronal systems.
C1 [Shamloo, Amir; Heibatollahi, Motahare; Mofrad, Mohammad R. K.] Univ Calif Berkeley, Dept Bioengn, Mol Cell Biomech Lab, Berkeley, CA 94720 USA.
   [Shamloo, Amir; Heibatollahi, Motahare; Mofrad, Mohammad R. K.] Univ Calif Berkeley, Dept Mech Engn, Mol Cell Biomech Lab, Berkeley, CA 94720 USA.
   [Shamloo, Amir] Sharif Univ Technol, Dept Mech Engn, Tehran, Iran.
   [Mofrad, Mohammad R. K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
RP Mofrad, MRK (reprint author), Univ Calif Berkeley, Dept Bioengn, Mol Cell Biomech Lab, Berkeley, CA 94720 USA.
EM mofrad@berkeley.edu
FU National Science Foundation CAREER award [CBET-0955291]; Siebel Stem
   Cell Institute
FX Financial support through a National Science Foundation CAREER award
   CBET-0955291 (M.R.K.M.) and a Siebel Stem Cell Institute post-doctoral
   fellowship (A.S.) is gratefully acknowledged. The authors would also
   like to thank the UC Berkeley Stem Cell Center and QB3 Shared Stem Cell
   Facilities for their assistance throughout this project. Fruitful
   discussions with Dr David Schaffer and the members of the Molecular Cell
   Biomechanics Laboratory are highly appreciated.
NR 60
TC 5
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U1 3
U2 27
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1757-9694
EI 1757-9708
J9 INTEGR BIOL-UK
JI Integr. Biol.
PY 2015
VL 7
IS 3
BP 335
EP 344
DI 10.1039/c4ib00144c
PG 10
WC Cell Biology
SC Cell Biology
GA CD5OA
UT WOS:000351136500006
PM 25633746
ER

PT J
AU Williams, AP
   Seager, R
   Macalady, AK
   Berkelhammer, M
   Crimmins, MA
   Swetnam, TW
   Trugman, AT
   Buenning, N
   Noone, D
   McDowell, NG
   Hryniw, N
   Mora, CI
   Rahn, T
AF Williams, A. Park
   Seager, Richard
   Macalady, Alison K.
   Berkelhammer, Max
   Crimmins, Michael A.
   Swetnam, Thomas W.
   Trugman, Anna T.
   Buenning, Nikolaus
   Noone, David
   McDowell, Nate G.
   Hryniw, Natalia
   Mora, Claudia I.
   Rahn, Thom
TI Correlations between components of the water balance and burned area
   reveal new insights for predicting forest fire area in the southwest
   United States
SO INTERNATIONAL JOURNAL OF WILDLAND FIRE
LA English
DT Article
DE fire danger; tree mortality; warming
ID CLIMATE-CHANGE; NORTH-AMERICA; WESTERN USA; WILDFIRE; DROUGHT; WIND;
   TEMPERATURE; PERSPECTIVE; VARIABILITY; SENSITIVITY
AB We related measurements of annual burned area in the southwest United States during 1984-2013 to records of climate variability. Within forests, annual burned area correlated at least as strongly with spring-summer vapour pressure deficit (VPD) as with 14 other drought-related metrics, including more complex metrics that explicitly represent fuel moisture. Particularly strong correlations with VPD arise partly because this term dictates the atmospheric moisture demand. Additionally, VPD responds to moisture supply, which is difficult to measure and model regionally due to complex micrometeorology, land cover and terrain. Thus, VPD appears to be a simple and holistic indicator of regional water balance. Coupled with the well-known positive influence of prior-year cold season precipitation on fuel availability and connectivity, VPD may be utilised for burned area forecasts and also to infer future trends, though these are subject to other complicating factors such as land cover change and management. Assuming an aggressive greenhouse gas emissions scenario, climate models predict mean spring-summer VPD will exceed the highest recorded values in the southwest in nearly 40% of years by the middle of this century. These results forewarn of continued increases in burned forest area in the southwest United States, and likely elsewhere, when fuels are not limiting.
C1 [Williams, A. Park; Seager, Richard] Columbia Univ, Lamont Doherty Earth Observ, Palisades, NY 10964 USA.
   [Macalady, Alison K.; Swetnam, Thomas W.] Univ Arizona, Tree Ring Res Lab, Tucson, AZ 85724 USA.
   [Berkelhammer, Max; Noone, David] Univ Colorado, Cooperat Inst Res Environm Sci, Dept Atmospher & Ocean Sci, Boulder, CO 80309 USA.
   [Crimmins, Michael A.] Univ Arizona, Dept Soil Water & Environm Sci, Tucson, AZ 85721 USA.
   [Trugman, Anna T.] Princeton Univ, Dept Atmospher & Ocean Sci, Princeton, NJ 08544 USA.
   [Buenning, Nikolaus] Univ So Calif, Dept Earth Sci, Los Angeles, CA 90089 USA.
   [McDowell, Nate G.; Mora, Claudia I.; Rahn, Thom] Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA.
   [Hryniw, Natalia] Univ Washington, Dept Atmospher Sci, Seattle, WA 98195 USA.
RP Williams, AP (reprint author), Columbia Univ, Lamont Doherty Earth Observ, Palisades, NY 10964 USA.
EM williams@ldeo.columbia.edu
RI Williams, Park/B-8214-2016; Mora, Claudia/B-5511-2017; 
OI Williams, Park/0000-0001-8176-8166; Mora, Claudia/0000-0003-2042-0208;
   Rahn, Thomas/0000-0001-8634-1348
FU LANL-LDRD; DoE-BER; NOAA [NA10OAR4310137]; NSF
FX This work was supported by LANL-LDRD and DoE-BER. RS was supported by
   NOAA awards NA10OAR4310137 (Global Decadal Hydroclimate Variability and
   Change) and NSF award EASM2: Linking Near-term Future Changes in Weather
   and Hydroclimate in Western North America to Adaptation for Ecosystem
   and Water Management. Thanks to J. T. Abatzoglou, C. D. Allen, C.
   Baisan, B. I. Cook, E. R. Cook, C. Daly, E. H.(T.) Hogg, B. E. Law, R.
   R. Linn, N. Pederson, S. A. Rauscher, J. Sheffield, and A. M. Strong for
   insightful conversations.
NR 76
TC 19
Z9 19
U1 7
U2 35
PU CSIRO PUBLISHING
PI CLAYTON
PA UNIPARK, BLDG 1, LEVEL 1, 195 WELLINGTON RD, LOCKED BAG 10, CLAYTON, VIC
   3168, AUSTRALIA
SN 1049-8001
EI 1448-5516
J9 INT J WILDLAND FIRE
JI Int. J. Wildland Fire
PY 2015
VL 24
IS 1
BP 14
EP 26
DI 10.1071/WF14023
PG 13
WC Forestry
SC Forestry
GA CD9TV
UT WOS:000351442300002
ER

PT J
AU Zhang, PF
   Jiang, XG
   Wan, S
   Dai, S
AF Zhang, Pengfei
   Jiang, Xueguang
   Wan, Shun
   Dai, Sheng
TI Advancing polymers of intrinsic microporosity by mechanochemistry
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID COVALENT ORGANIC FRAMEWORKS; SOLVENT-FREE SYNTHESIS; POROUS POLYMERS;
   1,4-DICYANOTETRAFLUOROBENZENE; POLYCONDENSATION; CATALYSIS; ZEOLITES;
   DESIGN; PIMS
AB Herein, we report a fast (15 min) and solvent-free mechanochemical approach to construct polymers of intrinsic microporosity (PIMs) with high molecular mass and low polydispersity by solid grinding. The enhanced reaction efficiency results from the instantaneous frictional heating and continuous exposure of active sites within those solid reactants.
C1 [Zhang, Pengfei; Wan, Shun; Dai, Sheng] Oak Ridge Natl Lab, Chem Sci Div, Oak Ridge, TN 37831 USA.
   [Jiang, Xueguang; Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.
RP Zhang, PF (reprint author), Oak Ridge Natl Lab, Chem Sci Div, Oak Ridge, TN 37831 USA.
EM chemistryzpf@163.com; dais@ornl.gov
RI Jiang, Xueguang/J-5784-2013; Dai, Sheng/K-8411-2015; Zhang,
   Pengfei/I-5484-2013
OI Jiang, Xueguang/0000-0002-9937-6029; Dai, Sheng/0000-0002-8046-3931; 
FU Fluid Interface Reactions, Structures and Transport (FIRST) Center, an
   Energy Frontier Research Center - US Department of Energy, Office of
   Science, Office of Basic Energy Sciences
FX This work was supported as part of the Fluid Interface Reactions,
   Structures and Transport (FIRST) Center, an Energy Frontier Research
   Center funded by the US Department of Energy, Office of Science, Office
   of Basic Energy Sciences.
NR 27
TC 5
Z9 5
U1 6
U2 51
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 13
BP 6739
EP 6741
DI 10.1039/c4ta07196d
PG 3
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CE1DM
UT WOS:000351552300003
ER

PT J
AU Hansson, R
   Ericsson, LKE
   Holmes, NP
   Rysz, J
   Opitz, A
   Campoy-Quiles, M
   Wang, EG
   Barr, MG
   Kilcoyne, ALD
   Zhou, XJ
   Dastoor, P
   Moons, E
AF Hansson, Rickard
   Ericsson, Leif K. E.
   Holmes, Natalie P.
   Rysz, Jakub
   Opitz, Andreas
   Campoy-Quiles, Mariano
   Wang, Ergang
   Barr, Matthew G.
   Kilcoyne, A. L. David
   Zhou, Xiaojing
   Dastoor, Paul
   Moons, Ellen
TI Vertical and lateral morphology effects on solar cell performance for a
   thiophene-quinoxaline copolymer: PC70BM blend
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID RAY-ABSORPTION SPECTROSCOPY; ELECTRON-ESCAPE DEPTH; COATED THIN-FILMS;
   PHASE-SEPARATION; PHOTOVOLTAIC DEVICES; PROCESSING ADDITIVES; NANOSCALE
   MORPHOLOGY; ACTIVE LAYERS; POLYMER-BLEND; EFFICIENCY
AB The distribution of electron donor and acceptor in the active layer is known to strongly influence the electrical performance of polymer solar cells for most of the high performance polymer: fullerene systems. The formulation of the solution from which the active layer is spincoated plays an important role in the quest for morphology control. We have studied how the choice of solvent and the use of small amounts of a low vapour pressure additive in the coating solution influence the film morphology and the solar cell performance for blends of poly[2,3-bis-(3-octyloxyphenyl) quinoxaline-5,8-diyl-altthiophene-2,5-diyl] (TQ1) and [6,6]-phenyl C-71-butyric acid methyl ester (PC70BM). We have investigated the lateral morphology using atomic force microscopy (AFM) and scanning transmission X-ray microscopy (STXM), the vertical morphology using dynamic secondary ion mass spectrometry (d-SIMS) and variable-angle spectroscopic ellipsometry (VASE), and the surface composition using near-edge X-ray absorption fine structure (NEXAFS). The lateral phase-separated domains observed in films spincoated from single solvents, increase in size with increasing solvent vapour pressure and decreasing PC70BM solubility, but are not observed when 1-chloronaphthalene (CN) is added. A strongly TQ1-enriched surface layer is formed in all TQ1: PC70BM blend films and rationalized by surface energy differences. The photocurrent and power conversion efficiency strongly increased upon the addition of CN, while the leakage current decreased by one to two orders of magnitude. The higher photocurrent correlates with the finer lateral structure and stronger TQ1-enrichment at the interface with the electron-collecting electrode. This indicates that the charge transport and collection are not hindered by this polymer-enriched surface layer. Neither the open-circuit voltage nor the series resistance of the devices are sensitive to the differences in morphology.
C1 [Hansson, Rickard; Ericsson, Leif K. E.; Moons, Ellen] Karlstad Univ, Dept Engn & Phys, S-65188 Karlstad, Sweden.
   [Holmes, Natalie P.; Barr, Matthew G.; Zhou, Xiaojing; Dastoor, Paul] Univ Newcastle, Ctr Organ Elect, Callaghan, NSW 2308, Australia.
   [Rysz, Jakub] Jagiellonian Univ, Inst Phys, PL-30059 Krakow, Poland.
   [Opitz, Andreas] Humboldt Univ, Dept Phys, D-12489 Berlin, Germany.
   [Campoy-Quiles, Mariano] Inst Ciencia Mat Barcelona ICMAB CSIC, Bellaterra 08193, Spain.
   [Wang, Ergang] Chalmers Univ Technol, Dept Chem & Chem Engn, S-41296 Gothenburg, Sweden.
   [Kilcoyne, A. L. David] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
RP Moons, E (reprint author), Karlstad Univ, Dept Engn & Phys, S-65188 Karlstad, Sweden.
EM ellen.moons@kau.se
RI Opitz, Andreas/L-7700-2015; Moons, Ellen/B-6252-2011; Rysz,
   Jakub/F-1043-2012; Kilcoyne, David/I-1465-2013; Wang,
   Ergang/F-8157-2010; Campoy-Quiles, Mariano/A-7768-2013
OI Opitz, Andreas/0000-0002-3214-8398; Moons, Ellen/0000-0002-1609-8909;
   Rysz, Jakub/0000-0003-1668-3398; Wang, Ergang/0000-0002-4942-3771;
   Campoy-Quiles, Mariano/0000-0002-8911-640X
FU Swedish Research Council [2010-4155]; Goran Gustafsson Foundation for
   Research in Natural Sciences and Medicine; Spanish Ministerio de
   Economia y Competitividad [MAT2012-37776]; Rontgen-Angstrom-Cluster;
   Swedish Research Council; Office of Science, Office of Basic Energy
   Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]
FX The authors thank Ana Sofia Anselmo and Monika Josiek for valuable
   experimental contributions in the initial stages of the research
   project, Christian Muller for the ellipsometry experiment and Alexei
   Preobrajenski at beamline D1011, MAX-IV Laboratory, for valuable
   technical advice with the NEXAFS experiments. E.M. acknowledges funding
   from the Swedish Research Council (Project 2010-4155) and the Goran
   Gustafsson Foundation for Research in Natural Sciences and Medicine.
   M.C.-Q. thanks the Spanish Ministerio de Economia y Competitividad for
   financial support through project PHOTOCOMB (MAT2012-37776). A.O.
   acknowledges the Rontgen-Angstrom-Cluster for financial support. E.W.
   acknowledges the Swedish Research Council for financial support. This
   work was performed in part at the Materials node of the Australian
   National Fabrication Facility, which is a company established under the
   National Collaborative Research Infrastructure Strategy to provide nano
   and microfabrication facilities for Australia's researchers. STXM data
   were acquired at beamline 5.3.2.2 at the Advanced Light Source,
   Berkeley, 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.
NR 61
TC 11
Z9 11
U1 4
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 13
BP 6970
EP 6979
DI 10.1039/c5ta00683j
PG 10
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CE1DM
UT WOS:000351552300034
ER

PT J
AU Xin, FX
   Wang, XL
   Bai, JM
   Wen, W
   Tian, HJ
   Wang, CS
   Han, WQ
AF Xin, Fengxia
   Wang, Xiaoliang
   Bai, Jianming
   Wen, Wen
   Tian, Huajun
   Wang, Chunsheng
   Han, Weiqiang
TI A lithiation/delithiation mechanism of monodispersed MSn5 (M = Fe, Co
   and FeCo) nanospheres
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID LITHIUM-ION BATTERIES; ANODE MATERIAL; HIGH-CAPACITY; ELECTROCHEMICAL
   PROPERTIES; SECONDARY BATTERIES; SN NANOCRYSTALS; LI; PERFORMANCE;
   STORAGE; ALLOY
AB A designed Sn based alloy host as a higher capacity and longer cycle life next generation lithium-ion battery, consisting of monodisperse nanospheres of intermetallic MSn5 (M = Fe, Co and FeCo) phases was synthesized by a nanocrystal conversion chemistry method using preformed Sn nanospheres as templates. The same crystal structure, identical particle surface morphology and the similar particle size distribution (30-50 nm) of these intermetallic MSn5 (M = Fe, Co and FeCo) phases are ideal for comparison of the electrochemical performance, reaction mechanism, thermodynamics and kinetics during lithiation/delithiation. Importantly, MSn5 (M = Fe, Co and FeCo) phases with defect structures Fe0.74Sn5, Co0.83Sn5 and Fe0.35Co0.35Sn5, exhibit the highest theoretical capacity of >917 mA h g(-1) among the reported M-Sn (M is electro-chemically inactive) based intermetallic anodes. The ex situ XRD and XAFS illustrate the complete reversibility of MSn5 (M = Fe, Co and FeCo) phases during lithium insertion/extraction for the first cycle. The Fe0.35Co0.35Sn5 anode can take advantage of both high capacity of Fe0.74Sn5 and long cycle life of Co0.83Sn5, providing 736 mA h g(-1) and maintaining 92.7% of initial capacity after 100 cycles with an average capacity loss of only 0.07% per cycle. The excellent electrochemical performance of the Fe0.5Co0.5Sn5 system is attributed to higher reversibility, lower reaction resistance. This work provides a novel insight toward designing and exploring an optimal Sn based alloy anode for next generation Li-ion batteries.
C1 [Xin, Fengxia; Wang, Xiaoliang; Tian, Huajun; Han, Weiqiang] Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Zhejiang, Peoples R China.
   [Bai, Jianming] Brookhaven Natl Lab, Natl Synchrotron Light Source, Upton, NY 11973 USA.
   [Wen, Wen] Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai Synchrotron Radiat Facil, Shanghai 201204, Peoples R China.
   [Wang, Chunsheng] Univ Maryland, Dept Chem & Biomol Engn, College Pk, MD 20742 USA.
RP Han, WQ (reprint author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Zhejiang, Peoples R China.
EM cswang@umd.edu; hanweiqiang@nimte.ac.cn
RI Tian, Huajun/E-8816-2011; Han, WQ/E-2818-2013; Wang,
   Chunsheng/H-5767-2011; Bai, Jianming/O-5005-2015
OI Wang, Chunsheng/0000-0002-8626-6381; 
FU Chinese Project Academy of Science [XDA01020304]; National Natural
   Science Foundation of China [51371186]; Ningbo 3315 International Team
   of Advanced Energy Storage Materials; Zhejiang Province Key Science and
   Technology Innovation Team [2013PT16]; China Postdoctoral Science
   Foundation [2013M541807]; Ningbo Natural Science Foundation
   [2014A610046]
FX This work is supported by the "Strategic Priority Research Program" of
   the Chinese Project Academy of Science, Grant no. XDA01020304, the
   National Natural Science Foundation of China (Grant no. 51371186),
   Ningbo 3315 International Team of Advanced Energy Storage Materials,
   Zhejiang Province Key Science and Technology Innovation Team (Grant no.
   2013PT16), China Postdoctoral Science Foundation funded project (Grant
   no. 2013M541807) and Ningbo Natural Science Foundation (Grant no.
   2014A610046).
NR 48
TC 8
Z9 8
U1 11
U2 65
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 13
BP 7170
EP 7178
DI 10.1039/c4ta06960a
PG 9
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CE1DM
UT WOS:000351552300057
ER

PT J
AU Li, Z
   Gosztola, DJ
   Sun, CJ
   Heald, SM
   Sun, YG
AF Li, Zheng
   Gosztola, David J.
   Sun, Cheng-Jun
   Heald, Steve M.
   Sun, Yugang
TI Exceptional enhancement of Raman scattering on silver chlorobromide
   nanocube photonic crystals: chemical and photonic contributions
SO JOURNAL OF MATERIALS CHEMISTRY C
LA English
DT Article
ID SINGLE-MOLECULE DETECTION; OPTICAL-PROPERTIES; SPECTROSCOPY; SERS;
   SPECTRA; NANOPARTICLES; ELECTRODE; PYRIDINE; NANOSTRUCTURES;
   IDENTIFICATION
AB Photonic crystals made from self-assembly of mono-dispersed AgClxBr1-x nanocubes, which are not plasmonically active, have been discovered to exceptionally enhance the Raman scattering of molecules chemically adsorbed on their surfaces. Comprehensive control measurements and X-ray absorption near-edge structure spectroscopy indicate that the Raman enhancement on AgClxBr1-x nanocube photonic crystals is primarily ascribed to the chemical enhancement mechanism associated with the chemical interactions between adsorbing molecules and the AgClxBr1-x surfaces. In addition, the ordering of AgClxBr1-x nanocubes in the photonic crystals can selectively reflect Raman scattering back to the detector at the bandgap position of the photonic crystals to provide additional enhancement, i.e., photonic mode enhancement. The thiophenol molecules adsorbed on AgCl0.44Br0.56 nanocube photonic crystals exhibit astonishingly strong Raman signals that are on the same order of magnitude as those recorded from the thiophenol molecules adsorbed on the assembled Ag nanocubes.
C1 [Li, Zheng; Gosztola, David J.; Sun, Yugang] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA.
   [Sun, Cheng-Jun; Heald, Steve M.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
RP Sun, YG (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM ygsun@anl.gov
RI Sun, Yugang /A-3683-2010; Gosztola, David/D-9320-2011; Li,
   Zheng/L-1355-2016
OI Sun, Yugang /0000-0001-6351-6977; Gosztola, David/0000-0003-2674-1379;
   Li, Zheng/0000-0001-5281-8101
FU U. S. Department of Energy, Office of Science, Office of Basic Energy
   Sciences User Facility [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 performed at the Center for Nanoscale Materials, a U. S.
   Department of Energy, Office of Science, Office of Basic Energy Sciences
   User Facility under Contract no. DE-AC02-06CH11357. PNC/XSD 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 47
TC 1
Z9 1
U1 1
U2 24
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 11
BP 2455
EP 2461
DI 10.1039/c5tc00077g
PG 7
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CD3NA
UT WOS:000350984200003
ER

PT J
AU Park, M
   Jung, SH
   Lim, J
   Kim, DY
   Kim, HJ
   Lee, S
   Jung, H
   Lee, S
   Lee, C
   Lee, JK
AF Park, Myeongjin
   Jung, Seok-Heon
   Lim, Jaehoon
   Kim, Dae-Young
   Kim, Hee-Jin
   Lee, Seungyong
   Jung, Heeyoung
   Lee, Seonghoon
   Lee, Changhee
   Lee, Jin-Kyun
TI Semiconductor nanocrystals in fluorous liquids for the construction of
   light-emitting diodes
SO JOURNAL OF MATERIALS CHEMISTRY C
LA English
DT Article
ID QUANTUM DOTS; ORGANIC ELECTRONICS; POLYMER; DEVICES;
   ELECTROLUMINESCENCE; HYDROFLUOROETHERS; SEPARATION; EFFICIENCY;
   SOLVENTS; BRIGHT
AB This communication reports a materials handling strategy based on fluorous materials chemistry using CdSe/CdS/CdZnS core-shell type semiconductor nanocrystals. When the crystals were treated with the semi-perfluoroalkanethiol ligands in the presence of (Pr2EtN)-Pr-i, the surface-modified nanocrystals (R(F)1-NC and R(F)2-NC) became soluble in the fluorous liquids. Solutions of R(F)1-NC and R(F)2-NC in HFE-7500 enabled the solution-casting of nanocrystalline films on top of a small-molecular hole-transporting layer and provided layered structures suitable for light-emitting diode fabrication.
C1 [Park, Myeongjin; Jung, Heeyoung; Lee, Changhee] Seoul Natl Univ, Dept Elect & Comp Engn, Interuniv Semicond Res Ctr, Seoul 151744, South Korea.
   [Jung, Seok-Heon; Kim, Dae-Young; Kim, Hee-Jin; Lee, Seungyong; Lee, Jin-Kyun] Inha Univ, Dept Polymer Sci & Engn, Inchon 402751, South Korea.
   [Lim, Jaehoon] Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87545 USA.
   [Lee, Seonghoon] Seoul Natl Univ, Sch Chem, Seoul 151747, South Korea.
RP Lee, C (reprint author), Seoul Natl Univ, Dept Elect & Comp Engn, Interuniv Semicond Res Ctr, Seoul 151744, South Korea.
EM chlee7@snu.ac.kr; jkl36@inha.ac.kr
RI Lee, Changhee/A-2471-2009
OI Lee, Changhee/0000-0003-2800-8250
FU Fundamental R&D Program for Core Technology of Materials [10041220];
   Industrial Strategic Technology Development Program - Ministry of Trade,
   Industry and Energy (MOTIE, Korea) [10045145]; Inha University
FX This study was supported by the Fundamental R&D Program for Core
   Technology of Materials (grant no. 10041220) and Industrial Strategic
   Technology Development Program (grant no. 10045145) funded by the
   Ministry of Trade, Industry and Energy (MOTIE, Korea). J.K.L. thanks
   Inha University for partial support.
NR 35
TC 1
Z9 1
U1 1
U2 13
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 12
BP 2759
EP 2762
DI 10.1039/c4tc02503b
PG 4
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CD9YZ
UT WOS:000351459300006
ER

PT J
AU Kim, KJ
   Chong, XY
   Kreider, PB
   Ma, GH
   Ohodnicki, PR
   Baltrus, JP
   Wang, AX
   Chang, CH
AF Kim, Ki-Joong
   Chong, Xinyuan
   Kreider, Peter B.
   Ma, Guoheng
   Ohodnicki, Paul R.
   Baltrus, John P.
   Wang, Alan X.
   Chang, Chih-Hung
TI Plasmonics-enhanced metal-organic framework nanoporous films for highly
   sensitive near-infrared absorption
SO JOURNAL OF MATERIALS CHEMISTRY C
LA English
DT Article
ID THIN-FILMS; SENSING APPLICATIONS; RAMAN-SPECTROSCOPY; GAS; FABRICATION;
   SENSORS; NANOCRYSTALS; NANOANTENNAS; ADSORPTION; ELECTRODES
AB Combined plasmonic nanocrystals and metal-organic framework thin-films are fabricated for sensing gases in the near-infrared range. This nanocomposite thin-film shows a highly sensitive response in near-infrared absorption, which is attributed to preconcentration of gas molecules in metal-organic framework pores causing close proximity to the electromagnetic fields at the plasmonic nanocrystal surface.
C1 [Kim, Ki-Joong; Kreider, Peter B.; Ma, Guoheng; Chang, Chih-Hung] Oregon State Univ, Sch Chem, Biol Environm Engn, Corvallis, OR 97331 USA.
   [Chong, Xinyuan; Wang, Alan X.] Oregon State Univ, Sch Elect Engn & Comp Sci, Corvallis, OR 97331 USA.
   [Ohodnicki, Paul R.; Baltrus, John P.] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA.
RP Chang, CH (reprint author), Oregon State Univ, Sch Chem, Biol Environm Engn, Corvallis, OR 97331 USA.
EM wang@eecs.oregonstate.edu; chih-hung.chang@oregonstate.edu
NR 52
TC 8
Z9 8
U1 4
U2 44
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 12
BP 2763
EP 2767
DI 10.1039/c4tc02846e
PG 5
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CD9YZ
UT WOS:000351459300007
ER

PT J
AU Benk, MP
   Miyakawa, RH
   Chao, W
   Wang, YG
   Wojdyla, A
   Johnson, DG
   Donoghue, AP
   Goldberg, KA
AF Benk, Markus P.
   Miyakawa, Ryan H.
   Chao, Weilun
   Wang, Yow-Gwo
   Wojdyla, Antoine
   Johnson, David G.
   Donoghue, Alexander P.
   Goldberg, Kenneth A.
TI Broader view on extreme ultraviolet masks: adding complementary imaging
   modes to the SHARP microscope
SO JOURNAL OF MICRO-NANOLITHOGRAPHY MEMS AND MOEMS
LA English
DT Article
DE photomask; extreme ultraviolet; mask imaging; zoneplate; Zernike phase
   contrast; differential interference contrast
ID X-RAY MICROSCOPY; PHASE-CONTRAST; ZONE PLATES
AB The authors are expanding the capabilities of the SHARP microscope by implementing complementary imaging modes. SHARP (the SEMATECH High-NA Actinic Reticle Review Project) is an actinic, synchrotron-based microscope dedicated to extreme ultraviolet photomask research. SHARP's programmable Fourier synthesis illuminator and its use of Fresnel zoneplate lenses as imaging optics provide a versatile framework, facilitating the implementation of diverse modes beyond conventional imaging. In addition to SHARP's set of standard zoneplates, we have created more than 100 zoneplates for complementary imaging modes, all designed to extract additional information from photomasks, to improve navigation, and to enhance defect detection. More than 50 new zoneplates are installed in the tool; the remaining lenses are currently in production. We discuss the design and fabrication of zoneplates for complementary imaging modes and present image data, obtained using Zernike phase contrast and different implementations of differential interference contrast (DIC). First results show that Zernike phase contrast can significantly increase the signal from phase defects in SHARP image data, thus improving the sensitivity of the microscope. DIC is effective on a variety of features, including phase defects and intensity speckle from substrate and multilayer roughness. The additional imaging modes are now available to users of the SHARP microscope. (C) The Authors.
C1 [Benk, Markus P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, SHARP Microscope, Ctr Xray Opt, Berkeley, CA 94720 USA.
   [Miyakawa, Ryan H.; Wojdyla, Antoine; Johnson, David G.; Donoghue, Alexander P.; Goldberg, Kenneth A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Xray Opt, Berkeley, CA 94720 USA.
   [Chao, Weilun; Wang, Yow-Gwo] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
   [Wang, Yow-Gwo] Univ Calif Berkeley, Dept EECS, Berkeley, CA 94720 USA.
RP Benk, MP (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, SHARP Microscope, Ctr Xray Opt, 1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM mpbenk@lbl.gov
FU Office of Science, Office of Basic Energy Sciences, of U.S. Department
   of Energy [DE-AC02-05CH11231]; SEMATECH
FX The Advanced Light Source at Lawrence Berkeley National Laboratory is
   supported by the Director, Office of Science, Office of Basic Energy
   Sciences, of the U.S. Department of Energy under Contract No.
   DE-AC02-05CH11231. We gratefully acknowledge SEMATECH funding of the
   SHARP microscope, and Anne Rudack the SHARP project manager. Test masks
   used in imaging experiments described above were provided by
   GLOBALFOUNDRIES and Intel.
NR 16
TC 2
Z9 2
U1 1
U2 2
PU SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98225 USA
SN 1932-5150
EI 1932-5134
J9 J MICRO-NANOLITH MEM
JI J. Micro-Nanolithogr. MEMS MOEMS
PD JAN
PY 2015
VL 14
IS 1
AR 013507
DI 10.1117/1.JMM.14.1.013507
PG 8
WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology;
   Materials Science, Multidisciplinary; Optics
SC Engineering; Science & Technology - Other Topics; Materials Science;
   Optics
GA CE2IZ
UT WOS:000351640600015
ER

PT J
AU Imam, S
   Noguera, DR
   Donohue, TJ
AF Imam, Saheed
   Noguera, Daniel R.
   Donohue, Timothy J.
TI CceR and AkgR Regulate Central Carbon and Energy Metabolism in
   Alphaproteobacteria
SO MBIO
LA English
DT Article
ID RHODOBACTER-SPHAEROIDES; ESCHERICHIA-COLI; BACILLUS-SUBTILIS; CATABOLITE
   REPRESSION; MICROBIAL-METABOLISM; GLUCOSE-METABOLISM; GENE-EXPRESSION;
   BINDING-SITE; PROTEIN; IDENTIFICATION
AB Many pathways of carbon and energy metabolism are conserved across the phylogeny, but the networks that regulate their expression or activity often vary considerably among organisms. In this work, we show that two previously uncharacterized transcription factors (TFs) are direct regulators of genes encoding enzymes of central carbon and energy metabolism in the alphaproteobacterium Rhodobacter sphaeroides. The LacI family member CceR (RSP_1663) directly represses genes encoding enzymes in the Entner-Doudoroff pathway, while activating those encoding the F1F0 ATPase and enzymes of the tricarboxylic acid (TCA) cycle and gluconeogenesis, providing a direct transcriptional network connection between carbon and energy metabolism. We identified bases that are important for CceR DNA binding and showed that DNA binding by this TF is inhibited by 6-phosphogluconate. We also showed that the GntR family TF AkgR (RSP_0981) directly activates genes encoding several TCA cycle enzymes, and we identified conditions where its activity is increased. The properties of single and double Delta CceR and Delta AkgR mutants illustrate that these 2 TFs cooperatively regulate carbon and energy metabolism. Comparative genomic analysis indicates that CceR and AkgR orthologs are found in other alphaproteobacteria, where they are predicted to have a conserved function in regulating central carbon metabolism. Our characterization of CceR and AkgR has provided important new insight into the networks that control central carbon and energy metabolism in alphaproteobacteria that can be exploited to modify or engineer new traits in these widespread and versatile bacteria.
   IMPORTANCE To extract and conserve energy from nutrients, cells coordinate a set of metabolic pathways into integrated networks. Many pathways that conserve energy or interconvert metabolites are conserved across cells, but the networks regulating these processes are often highly variable. In this study, we characterize two previously unknown transcriptional regulators of carbon and energy metabolism that are conserved in alphaproteobacteria, a group of abundant, environmentally and biotechnologically important organisms. We identify the genes they regulate, the DNA sequences they recognize, the metabolite that controls the activity of one of the regulators, and conditions where they are required for growth. We provide important new insight into conserved cellular networks that can also be used to improve a variety of hosts for converting feedstock into valuable products.
C1 [Imam, Saheed] Univ Wisconsin, Grad Program Cellular & Mol Biol, Madison, WI 53706 USA.
   [Imam, Saheed; Donohue, Timothy J.] Univ Wisconsin, Dept Bacteriol, Madison, WI 53706 USA.
   [Imam, Saheed; Noguera, Daniel R.; Donohue, Timothy J.] Univ Wisconsin, DOE Great Lakes Bioenergy Res Ctr, Madison, WI 53706 USA.
   [Noguera, Daniel R.] Univ Wisconsin, Dept Civil & Environm Engn, Madison, WI 53706 USA.
RP Donohue, TJ (reprint author), Univ Wisconsin, Dept Bacteriol, Madison, WI 53706 USA.
EM tdonohue@bact.wisc.edu
OI Donohue, Timothy/0000-0001-8738-2467
FU Department of Energy, Office of Science, Great Lakes Bioenergy Research
   Center [DE-FC02-07ER64494]; Genomics: GTL and SciDAC programs
   [DE-FG02-04ER25627]; University of Wisconsin-Madison Bacteriology
   Department
FX This work was supported by the Department of Energy, Office of Science,
   Great Lakes Bioenergy Research Center (DE-FC02-07ER64494), the Genomics:
   GTL and SciDAC programs (DE-FG02-04ER25627), and a William H. Peterson
   Predoctoral Fellowship from the University of Wisconsin-Madison
   Bacteriology Department to S.I.
NR 65
TC 3
Z9 3
U1 1
U2 8
PU AMER SOC MICROBIOLOGY
PI WASHINGTON
PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA
SN 2150-7511
J9 MBIO
JI mBio
PD JAN-FEB
PY 2015
VL 6
IS 1
AR e02461-14
DI 10.1128/mBio.02461-14
PG 15
WC Microbiology
SC Microbiology
GA CC8PZ
UT WOS:000350631900034
ER

PT J
AU Kim, HK
   Falugi, F
   Thomer, L
   Missiakas, DM
   Schneewind, O
AF Kim, Hwan Keun
   Falugi, Fabiana
   Thomer, Lena
   Missiakas, Dominique M.
   Schneewind, Olaf
TI Protein A Suppresses Immune Responses during Staphylococcus aureus
   Bloodstream Infection in Guinea Pigs
SO MBIO
LA English
DT Article
ID B-CELL SUPERANTIGEN; CONJUGATE VACCINE; ABSCESS FORMATION;
   SURFACE-PROTEINS; GENOME SEQUENCE; ALPHA-HEMOLYSIN; S AUREUS; COMMUNITY;
   RESISTANT; MODEL
AB Staphylococcus aureus infection is not associated with the development of protective immunity, and disease relapses occur frequently. We hypothesize that protein A, a factor that binds immunoglobulin Fc gamma and cross-links V(H)3 clan B cell receptors (IgM), is the staphylococcal determinant for host immune suppression. To test this, vertebrate IgM was examined for protein A cross-linking. High V(H)3 binding activity occurred with human and guinea immunoglobulin, whereas mouse and rabbit immunoglobulins displayed little and no binding, respectively. Establishing a guinea pig model of S. aureus bloodstream infection, we show that protein A functions as a virulence determinant and suppresses host B cell responses. Immunization with SpA(KKAA), which cannot bind immunoglobulin, elicits neutralizing antibodies that enable guinea pigs to develop protective immunity.
   IMPORTANCE Staphylococcus aureus is the leading cause of soft tissue and bloodstream infections; however, a vaccine with clinical efficacy is not available. Using mice to model staphylococcal infection, earlier work identified protective antigens; however, corresponding human clinical trials did not reach their endpoints. We show that B cell receptor (IgM) cross-linking by protein A is an important immune evasion strategy of S. aureus that can be monitored in a guinea pig model of bloodstream infection. Further, immunization with nontoxigenic protein A enables infected guinea pigs to elicit antibody responses that are protective against S. aureus. Thus, the guinea pig model may support preclinical development of staphylococcal vaccines.
C1 [Kim, Hwan Keun; Falugi, Fabiana; Thomer, Lena; Missiakas, Dominique M.; Schneewind, Olaf] Univ Chicago, Dept Microbiol, Chicago, IL 60637 USA.
   [Kim, Hwan Keun; Falugi, Fabiana; Thomer, Lena; Missiakas, Dominique M.; Schneewind, Olaf] Argonne Natl Lab, Howard Taylor Ricketts Lab, Argonne, IL 60439 USA.
RP Schneewind, O (reprint author), Univ Chicago, Dept Microbiol, Chicago, IL 60637 USA.
EM oschnee@bsd.uchicago.edu
FU National Institute of Allergy and Infectious Diseases Infectious
   Diseases Branch [AI038897, AI052474]
FX This work was supported by grants AI038897 and AI052474 from the
   National Institute of Allergy and Infectious Diseases Infectious
   Diseases Branch to O.S. Hwan Keun Kim, Dominique M. Missiakas, and Olaf
   Schneewind are inventors of patent applications related to the
   development of S. aureus vaccines that are currently under commercial
   license.
NR 69
TC 0
Z9 0
U1 1
U2 7
PU AMER SOC MICROBIOLOGY
PI WASHINGTON
PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA
SN 2150-7511
J9 MBIO
JI mBio
PD JAN-FEB
PY 2015
VL 6
IS 1
AR e02369-14
DI 10.1128/mBio.02369-14
PG 11
WC Microbiology
SC Microbiology
GA CC8PZ
UT WOS:000350631900037
ER

PT J
AU Shi, BC
   Chang, M
   Martin, J
   Mitreva, M
   Lux, R
   Klokkevold, P
   Sodergren, E
   Weinstock, GM
   Haake, SK
   Li, HY
AF Shi, Baochen
   Chang, Michaela
   Martin, John
   Mitreva, Makedonka
   Lux, Renate
   Klokkevold, Perry
   Sodergren, Erica
   Weinstock, George M.
   Haake, Susan K.
   Li, Huiying
TI Dynamic Changes in the Subgingival Microbiome and Their Potential for
   Diagnosis and Prognosis of Periodontitis
SO MBIO
LA English
DT Article
ID TREPONEMA-DENTICOLA; DISEASE; HEALTH; BACTERIA; CHEMOTAXIS; DISCOVERY;
   VISUALIZATION; DIVERSITY; MOTILITY
AB The human microbiome influences and reflects the health or disease state of the host. Periodontitis, a disease affecting about half of American adults, is associated with alterations in the subgingival microbiome of individual tooth sites. Although it can be treated, the disease can reoccur and may progress without symptoms. Without prognostic markers, follow-up examinations are required to assess reoccurrence and disease progression and to determine the need for additional treatments. To better identify and predict the disease progression, we aim to determine whether the subgingival microbiome can serve as a diagnosis and prognosis indicator. Using metagenomic shotgun sequencing, we characterized the dynamic changes in the subgingival microbiome in periodontitis patients before and after treatment at the same tooth sites. At the taxonomic composition level, the periodontitis-associated microorganisms were significantly shifted from highly correlated in the diseased state to poorly correlated after treatment, suggesting that coordinated interactions among the pathogenic microorganisms are essential to disease pathogenesis. At the functional level, we identified disease-associated pathways that were significantly altered in relative abundance in the two states. Furthermore, using the subgingival microbiome profile, we were able to classify the samples to their clinical states with an accuracy of 81.1%. Follow-up clinical examination of the sampled sites supported the predictive power of the microbiome profile on disease progression. Our study revealed the dynamic changes in the subgingival microbiome contributing to periodontitis and suggested potential clinical applications of monitoring the subgingival microbiome as an indicator in disease diagnosis and prognosis.
   IMPORTANCE Periodontitis is a common oral disease. Although it can be treated, the disease may reoccur without obvious symptoms. Current clinical examination parameters are useful in disease diagnosis but cannot adequately predict the outcome of individual tooth sites after treatment. A link between the subgingival microbiota and periodontitis was identified previously; however, it remains to be investigated whether the microbiome can serve as a diagnostic and prognostic indicator. In this study, for the first time, we characterized the subgingival microbiome of individual tooth sites before and after treatment using a large-scale metagenomic analysis. Our longitudinal study revealed changes in the microbiota in taxonomic composition, cooccurrence of subgingival microorganisms, and functional composition. Using the microbiome profiles, we were able to classify the clinical states of subgingival plaque samples with a high accuracy. Follow-up clinical examination of sampled sites indicates that the subgingival microbiome profile shows promise for the development of diagnostic and prognostic tools.
C1 [Shi, Baochen; Li, Huiying] Univ Calif Los Angeles, David Geffen Sch Med, Crump Inst Mol Imaging, Dept Mol & Med Pharmacol, Los Angeles, CA 90095 USA.
   [Chang, Michaela; Lux, Renate; Klokkevold, Perry; Haake, Susan K.] Univ Calif Los Angeles, Sch Dent, Sect Periodont, Los Angeles, CA 90024 USA.
   [Martin, John; Mitreva, Makedonka] Washington Univ, Genome Inst, St Louis, MO USA.
   [Sodergren, Erica; Weinstock, George M.] Jackson Lab Genom Med, Farmington, CT USA.
   [Li, Huiying] UCLA DOE Inst Genom & Prote, Los Angeles, CA USA.
RP Li, HY (reprint author), Univ Calif Los Angeles, David Geffen Sch Med, Crump Inst Mol Imaging, Dept Mol & Med Pharmacol, Los Angeles, CA 90095 USA.
EM huiying@mednet.ucla.edu
FU NIH/NIDCR [RC1 DE020298, R01 DE021574]
FX This study was supported by NIH/NIDCR grants RC1 DE020298 and R01
   DE021574.
NR 49
TC 6
Z9 6
U1 0
U2 12
PU AMER SOC MICROBIOLOGY
PI WASHINGTON
PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA
SN 2150-7511
J9 MBIO
JI mBio
PD JAN-FEB
PY 2015
VL 6
IS 1
AR e01926-14
DI 10.1128/mBio.01926-14
PG 11
WC Microbiology
SC Microbiology
GA CC8PZ
UT WOS:000350631900061
PM 25691586
ER

PT J
AU Zhou, JZ
   He, ZL
   Yang, YF
   Deng, Y
   Tringe, SG
   Alvarez-Cohen, L
AF Zhou, Jizhong
   He, Zhili
   Yang, Yunfeng
   Deng, Ye
   Tringe, Susannah G.
   Alvarez-Cohen, Lisa
TI High-Throughput Metagenomic Technologies for Complex Microbial Community
   Analysis: Open and Closed Formats
SO MBIO
LA English
DT Review
ID 16S RIBOSOMAL-RNA; ANTIBIOTIC-RESISTANCE GENES; 50-MER OLIGONUCLEOTIDE
   ARRAYS; MICROARRAY-BASED ANALYSIS; HUMAN GUT MICROBIOTA; SEA OIL PLUME;
   UNCULTURED MICROORGANISMS; DEEP-SEA; HETEROLOGOUS EXPRESSION;
   PHYLOGENETIC MICROARRAY
AB Understanding the structure, functions, activities and dynamics of microbial communities in natural environments is one of the grand challenges of 21st century science. To address this challenge, over the past decade, numerous technologies have been developed for interrogating microbial communities, of which some are amenable to exploratory work (e. g., high-throughput sequencing and phenotypic screening) and others depend on reference genes or genomes (e. g., phylogenetic and functional gene arrays). Here, we provide a critical review and synthesis of the most commonly applied "open-format" and "closed-format" detection technologies. We discuss their characteristics, advantages, and disadvantages within the context of environmental applications and focus on analysis of complex microbial systems, such as those in soils, in which diversity is high and reference genomes are few. In addition, we discuss crucial issues and considerations associated with applying complementary high-throughput molecular technologies to address important ecological questions.
C1 [Zhou, Jizhong; He, Zhili; Deng, Ye] Univ Oklahoma, Inst Environm Genom, Norman, OK 73019 USA.
   [Zhou, Jizhong; He, Zhili; Deng, Ye] Univ Oklahoma, Dept Microbiol & Plant Biol, Norman, OK 73019 USA.
   [Zhou, Jizhong; Yang, Yunfeng] Tsinghua Univ, Sch Environm, State Key Joint Lab Environm Simulat & Pollut Con, Beijing 100084, Peoples R China.
   [Zhou, Jizhong; Alvarez-Cohen, Lisa] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
   [Deng, Ye] Chinese Acad Sci, RCEES, Beijing, Peoples R China.
   [Tringe, Susannah G.] Dept Energy Joint Genome Inst, Walnut Creek, CA USA.
   [Alvarez-Cohen, Lisa] Univ Calif Berkeley, Dept Civil & Environm Engn, Berkeley, CA 94720 USA.
RP Zhou, JZ (reprint author), Univ Oklahoma, Inst Environm Genom, Norman, OK 73019 USA.
EM jzhou@ou.edu
OI Tringe, Susannah/0000-0001-6479-8427; ?, ?/0000-0002-7584-0632
FU U.S. Department of Energy (DOE), Office of Science, Office of Biological
   and Environmental Research's (OBER) Genomics Science Program to Lawrence
   Berkeley National Laboratory (LBNL); OBER Biological Systems Research on
   the Role of Microbial Communities in Carbon Cycling program
   [DE-SC0004601]; U.S. National Science Foundation (NSF) MacroSystems
   Biology program [EF-1065844]; NSF [CBET-1336709]; Strategic
   Environmental Research and Development Program [ER-1587]; National
   Institute of Environmental Health Sciences Superfund [P42ES004705]; DOE
   Early Career Research Program [KP/CH57/1]; DOE Office of Science
   [DE-AC02-05CH11231]; Collaborative Innovation Center for Regional
   Environmental Quality; State Key Joint Laboratory of Environment
   Simulation and Pollution Control at Tsinghua University
FX The efforts in preparing this review were supported, through contract
   DE-AC02-05CH11231 (as part of ENIGMA, a Scientific Focus Area), by
   funding from the U.S. Department of Energy (DOE), Office of Science,
   Office of Biological and Environmental Research's (OBER) Genomics
   Science Program to Lawrence Berkeley National Laboratory (LBNL), by the
   OBER Biological Systems Research on the Role of Microbial Communities in
   Carbon Cycling program (DE-SC0004601), by the U.S. National Science
   Foundation (NSF) MacroSystems Biology program through grant EF-1065844
   to J.Z. and Z.H. and NSF CBET-1336709 to L.A.-C., by Strategic
   Environmental Research and Development Program grant ER-1587 and
   National Institute of Environmental Health Sciences Superfund grant
   P42ES004705 to L.A.-C., by DOE Early Career Research Program grant no.
   KP/CH57/1 to S.G.T., and by the DOE Office of Science under contract no.
   DE-AC02-05CH11231 to DOE-Joint Genome Institute (JGI)/LBNL. This work
   was also supported by funding from the Collaborative Innovation Center
   for Regional Environmental Quality and State Key Joint Laboratory of
   Environment Simulation and Pollution Control at Tsinghua University to
   J.Z.
NR 165
TC 33
Z9 34
U1 39
U2 164
PU AMER SOC MICROBIOLOGY
PI WASHINGTON
PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA
SN 2150-7511
J9 MBIO
JI mBio
PD JAN-FEB
PY 2015
VL 6
IS 1
AR e02288-14
DI 10.1128/mBio.02288-14
PG 17
WC Microbiology
SC Microbiology
GA CC8PZ
UT WOS:000350631900064
ER

PT J
AU Xu, YT
   Guo, Y
   Li, C
   Zhou, XY
   Tucker, MC
   Fu, XZ
   Sun, R
   Wong, CP
AF Xu, Yi-Tao
   Guo, Ying
   Li, Chang
   Zhou, Xuan-Yu
   Tucker, Michael C.
   Fu, Xian-Zhu
   Sun, Rong
   Wong, Ching-Ping
TI Graphene oxide nano-sheets wrapped Cu2O microspheres as improved
   performance anode materials for lithium ion batteries
SO NANO ENERGY
LA English
DT Article
DE Graphene oxide nano-sheets; Cu2O microspheres; Lithium ion batteries;
   3D; Anode materials; In-situ electrochemical reduction
ID ELECTROCHEMICAL PERFORMANCE; ELECTRODE MATERIALS; PHOTOCATALYTIC
   ACTIVITY; ENERGY-STORAGE; GRAPHITE OXIDE; POROUS CARBON; COMPOSITE;
   NANOCRYSTALS; FABRICATION; PAPER
AB Cu2O microspheres were successfully encapsulated by graphene oxide (GO) nano-sheets and used directly as the anode material for lithium ion batteries. The core-shell structured Cu2O@GO composite delivered a reversible capacity of 458 mA h g(-1) at a current density of 100 mA g(-1) after 50 cycles. Even at a high charge-discharge rate of 1000 mA g(-1), Cu2O@GO still demonstrated a reversible capacity of 240 mA h g(-1) after 200 cycles, significantly higher than those of the bare Cu2O microspheres (37 mA h g(-1)) and GO nano-sheets (11 mA h g(-1)). The rate capability evaluated by the ratio of capacity at 100 mA g(-1)/1000 mA g(-1) current density was 49%, 25% and 9.8% for Cu2O@GO, bare Cu2O and GO, respectively. The greatly enhanced performance for GO nano-sheets wrapped Cu2O microspheres composite mainly resulted from the synergistic effect of Cu2O microspheres and GO nano-sheets core-shell composite: the flexible in-situ electrochemically reduced GO nano-sheet coating layer functioning as an efficient three dimensional (3D) conductive network and lithium storage active material; the Cu2O microsphere core functioning as a skeleton to support multilayer GO sheets and avoid GO nano-sheets aggregation. (C) 2014 Elsevier Ltd. All rights reserved.
C1 [Xu, Yi-Tao; Guo, Ying; Li, Chang; Zhou, Xuan-Yu; Fu, Xian-Zhu; Sun, Rong; Wong, Ching-Ping] Chinese Acad Sci, Shenzhen Inst Adv Technol, Shenzhen 518055, Peoples R China.
   [Xu, Yi-Tao] Univ Sci & Technol China, Inst Nano Sci & Technol, Suzhou 215123, Peoples R China.
   [Tucker, Michael C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
   [Wong, Ching-Ping] Chinese Univ Hong Kong, Dept Elect Engn, Hong Kong, Hong Kong, Peoples R China.
   [Wong, Ching-Ping] Georgia Inst Technol, Sch Mat Sci & Engn, Atlanta, GA 30332 USA.
RP Fu, XZ (reprint author), Chinese Acad Sci, Shenzhen Inst Adv Technol, Shenzhen 518055, Peoples R China.
EM xz.fu@siat.ac.cn; rong.sun@siat.ac.cn
FU National Natural Science Foundation of China [21203236]; Guangdong and
   Shenzhen Innovative Research Team Program [2011D052,
   KYPT20121228160843692]; Shenzhen basic research plan [JC201005270372A]
FX This work was financially supported by the National Natural Science
   Foundation of China (no. 21203236), Guangdong and Shenzhen Innovative
   Research Team Program (nos. 2011D052, KYPT20121228160843692), and
   Shenzhen basic research plan (JC201005270372A).
NR 39
TC 31
Z9 33
U1 49
U2 217
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 2211-2855
EI 2211-3282
J9 NANO ENERGY
JI Nano Energy
PD JAN
PY 2015
VL 11
BP 38
EP 47
DI 10.1016/j.nanoen.2014.10.011
PG 10
WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science,
   Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA CD6JB
UT WOS:000351194300005
ER

PT J
AU Tian, M
   Wang, W
   Liu, Y
   Jungjohann, KL
   Harris, CT
   Lee, YC
   Yang, RG
AF Tian, Miao
   Wang, Wei
   Liu, Yang
   Jungjohann, Katherine L.
   Harris, C. Thomas
   Lee, Yung-Cheng
   Yang, Ronggui
TI A three-dimensional carbon nano-network for high performance lithium ion
   batteries
SO NANO ENERGY
LA English
DT Article
DE Three-dimensional nano-network; Carbon; Li-ion battery; Anode
ID ATOMIC LAYER DEPOSITION; HYBRID ELECTRIC VEHICLES; REDUCED GRAPHENE
   OXIDE; ENERGY-STORAGE; ELECTROCHEMICAL PERFORMANCE; MICROBATTERY
   APPLICATIONS; ANODE MATERIAL; TIO2 ANATASE; NANOTUBES; COMPOSITE
AB Three-dimensional (3D) network structure has been envisioned as a superior architecture for lithium ion battery (LIB) electrodes, which enhances both ion and electron transport to significantly improve battery performance. Herein, a 3D carbon nano-network is fabricated through chemical vapor deposition of carbon on a scalably manufactured 3D porous anodic alumina (PAA) template. As a demonstration on the applicability of 3D carbon nano-network for LIB electrodes, the low conductivity active material, TiO2, is then uniformly coated on the 3D carbon nano-network using atomic layer deposition. High power performance is demonstrated in the 3D C/TiO2 electrodes, where the parallel tubes and gaps in the 3D carbon nano-network facilitates fast Li ion transport. A large areal capacity of similar to 0.37 mAh cm(-2) is achieved due to the large TiO2 mass loading in the 60 pm-thick 3D C/TiO2 electrodes. At a test rate of C/5, the 3D C/TiO2 electrode with 18 nm-thick TiO2 delivers a high gravimetric capacity of similar to 240 mAh g(-1), calculated with the mass of the whole electrode. A long cycle life of over 1000 cycles with a capacity retention of 91% is demonstrated at 1C. The effects of the electrical conductivity of carbon nano-network, ion diffusion, and the electrolyte permeability on the rate performance of these 3D C/TiO2 electrodes are systematically studied. (C) 2014 Elsevier Ltd. All rights reserved.
C1 [Tian, Miao; Lee, Yung-Cheng; Yang, Ronggui] Univ Colorado, Dept Mech Engn, Boulder, CO 80309 USA.
   [Wang, Wei] Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Adv Liion Batteries Engn Lab, Ningbo 315201, Zhejiang, Peoples R China.
   [Liu, Yang; Jungjohann, Katherine L.; Harris, C. Thomas] Sandia Natl Labs, Ctr Integrated Nanotechnol CINT, Albuquerque, NM 87123 USA.
RP Yang, RG (reprint author), Univ Colorado, Dept Mech Engn, Boulder, CO 80309 USA.
EM ronggui.yang@colorado.edu
RI Yang, Ronggui/H-1278-2011; Wang, Wei/B-3556-2012
FU DARPA Center on Nanoscale Science and Technology for Integrated
   Micro/Nano-Electro-mechanical Transducers (iMINT) - Defense Advanced
   Research Projects Agency (DARPA) N/MEMS S&T Fundamentals program
   [N66001-10-1-4007]; NNIN; National Science Foundation [ECS-0335765];
   U.S. Department of Energy's National Nuclear Security Administration
   [DE-AC04-94AL85000]
FX This work was supported by the DARPA Center on Nanoscale Science and
   Technology for Integrated Micro/Nano-Electro-mechanical Transducers
   (iMINT), supported by the Defense Advanced Research Projects Agency
   (DARPA) N/MEMS S&T Fundamentals program under grant no. N66001-10-1-4007
   issued by the Space and Naval Warfare Systems Center Pacific (SPAWAR).
   Some of the micro/nano-fabrication work was conducted in the Colorado
   Nanofabrication Laboratories, supported in part by the NNIN and the
   National Science Foundation under Grant No. ECS-0335765. The TEM
   characterization work was performed at the Center for Integrated
   Nanotechnologies, an Office of Science User Facility operated for the
   U.S. Department of Energy (DOE) Office of Science. 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 70
TC 14
Z9 14
U1 17
U2 134
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 2211-2855
EI 2211-3282
J9 NANO ENERGY
JI Nano Energy
PD JAN
PY 2015
VL 11
BP 500
EP 509
DI 10.1016/j.nanoen.2014.11.006
PG 10
WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science,
   Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA CD6JB
UT WOS:000351194300051
ER

PT J
AU Xing, ZY
   Wang, B
   Gao, WY
   Pan, CQ
   Halsted, JK
   Chong, ES
   Lu, J
   Wang, XF
   Luo, W
   Chang, CH
   Wen, YH
   Ma, SQ
   Amine, K
   Ji, XL
AF Xing, Zhenyu
   Wang, Bao
   Gao, Wenyang
   Pan, Changqing
   Halsted, Joshua K.
   Chong, Elliot S.
   Lu, Jun
   Wang, Xingfeng
   Luo, Wei
   Chang, Chih-Hung
   Wen, Youhai
   Ma, Shengqian
   Amine, Khalil
   Ji, Xiulei
TI Reducing CO2 to dense nanoporous graphene by Mg/Zn for high power
   electrochemical capacitors
SO NANO ENERGY
LA English
DT Article
DE CO2 reduction; Nanoporous graphene; Magnesiothermic reduction;
   Electrochemical capacitors
ID ULTRAHIGH-ENERGY DENSITY; HIGH-PERFORMANCE; GRAPHITE OXIDE;
   MICRO-SUPERCAPACITORS; CHEMICAL-REDUCTION; CARBON-DIOXIDE; STORAGE;
   FILMS; ULTRACAPACITORS; ELECTRODES
AB Converting CO2 to valuable materials is attractive. Herein, we report using simple metallothermic reactions to reduce atmospheric CO2 to dense nanoporous graphene. By using a Zn/Mg mixture as a reductant, the resulted nanoporous graphene exhibits highly desirable properties: high specific surface area of 1900 m(2)/g, a great conductivity of 1050 S/m and a tap density of 0.63 g/cm(3), comparable to activated carbon. The nanoporous graphene contains a fine mesoporous structure constructed by curved few-layer graphene nanosheets. The unique property ensemble enables one of the best high-rate performances reported for electrochemical capacitors: a specific capacitance of similar to 170 F/g obtained at 2000 mV/s and 40 F/g at a frequency of 120 Hz. This simple fabricating strategy conceptually provides opportunities for materials scientists to design and prepare novel carbon materials with metallothermic reactions. (C) 2014 Elsevier Ltd. All rights reserved.
C1 [Xing, Zhenyu; Wang, Bao; Halsted, Joshua K.; Chong, Elliot S.; Wang, Xingfeng; Luo, Wei; Ji, Xiulei] Oregon State Univ, Dept Chem, Corvallis, OR 97331 USA.
   [Lu, Jun; Amine, Khalil] Argonne Natl Lab, Lemont, IL 60439 USA.
   [Pan, Changqing; Chang, Chih-Hung] Oregon State Univ, Sch Chem Biol & Environm Engn, Corvallis, OR 97331 USA.
   [Wen, Youhai] Natl Energy Technol Lab, Albany, OR 97321 USA.
   [Gao, Wenyang; Ma, Shengqian] Univ S Florida, Dept Chem, Tampa, FL 33620 USA.
RP Amine, K (reprint author), Argonne Natl Lab, Lemont, IL 60439 USA.
EM amine@anl.gov; david.ji@oregonstate.edu
RI Wang, Bao/G-9032-2015; Luo, Wei/E-1582-2011; Ma, Shengqian/B-4022-2012;
   Halsted, Joshua/P-4605-2014
OI Luo, Wei/0000-0002-4019-4634; Ma, Shengqian/0000-0002-1897-7069;
   Halsted, Joshua/0000-0001-6986-3072
FU Oregon State University
FX X. J. gratefully acknowledges the financial support from Oregon State
   University. We would like to thank Dr. Peter Eschbach and Ms. Teresa
   Sawyer for the SEM measurements at the OSU Electron Microscopy Facility.
   Additional acknowledgments extend out to Mr. Joshua Razink for the TEM
   measurements at the Center for Advanced Materials Characterization at
   Oregon (CAMCOR) at the University of Oregon.
NR 60
TC 19
Z9 19
U1 17
U2 78
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 2211-2855
EI 2211-3282
J9 NANO ENERGY
JI Nano Energy
PD JAN
PY 2015
VL 11
BP 600
EP 610
DI 10.1016/j.nanoen.2014.11.011
PG 11
WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science,
   Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA CD6JB
UT WOS:000351194300062
ER

PT J
AU Papadas, IT
   Subrahmanyam, KS
   Kanatzidis, MG
   Armatas, GS
AF Papadas, I. T.
   Subrahmanyam, K. S.
   Kanatzidis, M. G.
   Armatas, G. S.
TI Templated assembly of BiFeO3 nanocrystals into 3D mesoporous networks
   for catalytic applications
SO NANOSCALE
LA English
DT Article
ID LIGHT PHOTOCATALYTIC PROPERTIES; THIN-FILM HETEROSTRUCTURES;
   VISIBLE-LIGHT; BISMUTH FERRITE; METAL NANOPARTICLES; P-NITROPHENOL;
   REDUCTION; ADSORPTION; FIELDS
AB The self-assembly of uniform nanocrystals into large porous architectures is currently of immense interest for nanochemistry and nanotechnology. These materials combine the respective advantages of discrete nanoparticles and mesoporous structures. In this article, we demonstrate a facile nanoparticle templating process to synthesize a three-dimensional mesoporous BiFeO3 material. This approach involves the polymer-assisted aggregating assembly of 3-aminopropanoic acid-stabilized bismuth ferrite (BiFeO3) nanocrystals followed by thermal decomposition of the surfactant. The resulting material consists of a network of tightly connected BiFeO3 nanoparticles (similar to 6-7 nm in diameter) and has a moderately high surface area (62 m(2) g(-1)) and uniform pores (ca. 6.3 nm). As a result of the unique mesostructure, the porous assemblies of BiFeO3 nanoparticles show an excellent catalytic activity and chemical stability for the reduction of p-nitrophenol to p-aminophenol with NaBH4.
C1 [Papadas, I. T.; Armatas, G. S.] Univ Crete, Dept Mat Sci & Technol, Iraklion 71003, Crete, Greece.
   [Subrahmanyam, K. S.; Kanatzidis, M. G.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA.
   [Kanatzidis, M. G.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA.
RP Armatas, GS (reprint author), Univ Crete, Dept Mat Sci & Technol, Iraklion 71003, Crete, Greece.
EM garmatas@materials.uoc.gr
RI Armatas, Gerasimos/F-4753-2011; 
OI Armatas, Gerasimos/0000-0001-9475-1929; Papadas,
   Ioannis/0000-0003-4718-1411
FU Greek Ministry of Education (NSRF); European Union under the ERC Grant
   Schemes (MESOPOROUS-NPs) [ERC-09]; European Union under THALES [MIS
   80802]; NEUP grant from the Department of Energy, Office of Nuclear
   Energy
FX We acknowledge support from the Greek Ministry of Education (NSRF) and
   the European Union under the ERC Grant Schemes (ERC-09, MESOPOROUS-NPs)
   and THALES project (MIS 80802). Research at Northwestern University was
   supported by a NEUP grant from the Department of Energy, Office of
   Nuclear Energy.
NR 42
TC 7
Z9 7
U1 14
U2 77
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 13
BP 5737
EP 5743
DI 10.1039/c5nr00185d
PG 7
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA CE2CD
UT WOS:000351619600023
PM 25743612
ER

PT J
AU Mueller, DN
   Machala, ML
   Bluhm, H
   Chueh, WC
AF Mueller, David N.
   Machala, Michael L.
   Bluhm, Hendrik
   Chueh, William C.
TI Redox activity of surface oxygen anions in oxygen-deficient perovskite
   oxides during electrochemical reactions
SO NATURE COMMUNICATIONS
LA English
DT Article
ID RAY-ABSORPTION-SPECTROSCOPY; ELECTRONIC-STRUCTURE; TRANSITION-METAL;
   FUEL-CELLS; CHARGE COMPENSATION; MODEL; ION; NONSTOICHIOMETRY;
   LA1-XSRXFEO3; SEGREGATION
AB Surface redox-active centres in transition-metal oxides play a key role in determining the efficacy of electrocatalysts. The extreme sensitivity of surface redox states to temperatures, to gas pressures and to electrochemical reaction conditions renders them difficult to investigate by conventional surface-science techniques. Here we report the direct observation of surface redox processes by surface-sensitive, operando X-ray absorption spectroscopy using thin-film iron and cobalt perovskite oxides as model electrodes for elevated-temperature oxygen incorporation and evolution reactions. In contrast to the conventional view that the transition metal cations are the dominant redox-active centres, we find that the oxygen anions near the surface are a significant redox partner to molecular oxygen due to the strong hybridization between oxygen 2p and transition metal 3d electronic states. We propose that a narrow electronic state of significant oxygen 2p character near the Fermi level exchanges electrons with the oxygen adsorbates. This result highlights the importance of surface anion-redox chemistry in oxygen-deficient transition-metal oxides.
C1 [Mueller, David N.; Machala, Michael L.; Chueh, William C.] Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA.
   [Bluhm, Hendrik] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
   [Chueh, William C.] Stanford Inst Mat & Energy Sci, SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA.
RP Chueh, WC (reprint author), Stanford Univ, Dept Mat Sci & Engn, 496 Lomita Mall, Stanford, CA 94305 USA.
EM wchueh@stanford.edu
RI Mueller, David/Q-6371-2016
OI Mueller, David/0000-0002-1062-6985
FU US Department of Energy, Office of Fossil Energy [DE-FE0009620];
   Department of Energy, Laboratory Directed Research and Development
   funding [DE-AC02-76SF00515]; Division of Chemical Sciences, Geosciences,
   and Biosciences of the US Department of Energy at the Lawrence Berkeley
   National Laboratory [DE-AC02-05CH11231]; National Science Foundation
   [DGE-114747]
FX The materials component of this work was supported by the US Department
   of Energy, Office of Fossil Energy, Grant No. DE-FE0009620; and the
   X-ray spectroscopy component was supported by the Department of Energy,
   Laboratory Directed Research and Development funding, under contract
   DE-AC02-76SF00515. The ALS and the Molecular Environmental Sciences
   beamline 11.0.2 are supported by the Director, Office of Science, Office
   of Basic Energy Sciences, and the Division of Chemical Sciences,
   Geosciences, and Biosciences of the US Department of Energy at the
   Lawrence Berkeley National Laboratory under Contract No.
   DE-AC02-05CH11231. M.L.M. was supported by the National Science
   Foundation Graduate Research Fellowship under Grant No. DGE-114747. We
   thank A.H. McDaniel, F. El Gabaly (Sandia National Laboratories), M. Ng,
   A. Shavorskiy, O. Karslioglu, I. Zegkinoglou (Lawrence Berkeley National
   Laboratory), I. Leung, A. Feng, Y. Shi and X. Ye (Stanford University)
   for experimental assistance. We also thank T. Devereaux, B. Moritz, C.
   Li, C. Jia (Stanford University/SLAC National Accelerator Laboratory)
   and F. M. F. de Groot (Utrecht University) for insightful discussions.
NR 52
TC 40
Z9 40
U1 27
U2 172
PU NATURE PUBLISHING GROUP
PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 2041-1723
J9 NAT COMMUN
JI Nat. Commun.
PD JAN
PY 2015
VL 6
AR 6097
DI 10.1038/ncomms7097
PG 8
WC Multidisciplinary Sciences
SC Science & Technology - Other Topics
GA CE5FU
UT WOS:000351857300001
PM 25598003
ER

PT J
AU Amaral, SV
   Bevelhimer, MS
   Cada, GF
   Giza, DJ
   Jacobson, PT
   McMahon, BJ
   Pracheil, BM
AF Amaral, Stephen V.
   Bevelhimer, Mark S.
   Cada, Glenn F.
   Giza, Daniel J.
   Jacobson, Paul T.
   McMahon, Brian J.
   Pracheil, Brenda M.
TI Evaluation of Behavior and Survival of Fish Exposed to an Axial-Flow
   Hydrokinetic Turbine
SO NORTH AMERICAN JOURNAL OF FISHERIES MANAGEMENT
LA English
DT Article
ID ATLANTIC SALMON; AMERICAN SHAD; SMOLTS; WATER; MARK
AB Previous studies have evaluated fish injury and mortality at hydrokinetic (HK) turbines, but because these studies focused on the impacts of these turbines in situ they were unable to evaluate fish responses to controlled environmental characteristics (e.g., current velocity and light or dark conditions). In this study, we used juvenile hybrid Striped Bass (HSB; Striped Bass Morone saxatilis x White Bass M. chrysops; N = 620), Rainbow Trout Oncorhynchus mykiss (N = 3,719), and White Sturgeon Acipenser transmontanus (N = 294) in a series of laboratory experiments to (1) evaluate the ability of fish to avoid entrainment through an axial-flow HK turbine, (2) evaluate fish injury and survival associated with turbine entrainment, and (3) compare the effects of different HK turbines on fish. We found that the probability of turbine entrainment was species dependent and highest for HSB. Across species, current velocity influenced entrainment probability. Among entrained fish, observed survival rates were generally >0.95. The probability of injury for surviving entrained fish only differed from that for nonentrained fish for Rainbow Trout and in general was not >0.20. The probability of injury following entrainment was greater only for HSB, although there were no differences in injury rates between fish that were turbine entrained and those that were not, suggesting that injuries were not turbine related. Taking turbine entrainment, survival, and injury estimates together allowed us to estimate the probability of a randomly selected fish in a population proximate to an HK turbine surviving passage or remaining uninjured after passage. For species and current velocities for which there was a significant effect due to entrainment, we estimated, for instance, that HSB had a survival probability of 0.95 and that Rainbow Trout and White Sturgeon had a >0.99 probability of survival. Similarly, by combining these estimates with those from previous studies, we derived total passage survival probabilities >0.90 but generally approaching 1.00 across different HK turbine types, fish species, and fish lengths.
C1 [Amaral, Stephen V.; Giza, Daniel J.; McMahon, Brian J.] Alden Res Lab Inc, Holden, MA 01520 USA.
   [Bevelhimer, Mark S.; Cada, Glenn F.; Pracheil, Brenda M.] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA.
   [Jacobson, Paul T.] Elect Power Res Inst, Columbia, MD 21044 USA.
RP Pracheil, BM (reprint author), Oak Ridge Natl Lab, Div Environm Sci, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA.
EM pracheilbm@ornl.gov
FU U.S. Department of Energy and Electric Power Research Institute; U.S.
   Department of Energy's (DOE) Energy Efficiency and Renewable Energy
   Office, Wind and Water Power Technologies Program through Oak Ridge
   National Laboratory [DE-AC05-00OR22725]
FX We thank E. Lovelace (formerly with Free Flow Power) and T. Pham
   (Massachusetts Maritime Academy) for technical turbine assistance,
   Alabama Power for use of their DIDSON unit, and N. Lucia, J. Muise, and
   S. St. Jean of Alden Laboratories for laboratory technical assistance.
   We also thank J. Brown-Saracino, S. Bickel, and three anonymous
   reviewers for manuscript comments. This study was funded by the U.S.
   Department of Energy and Electric Power Research Institute. G.F.C.,
   M.S.B., and B.M.P. were supported by the U.S. Department of Energy's
   (DOE) Energy Efficiency and Renewable Energy Office, Wind and Water
   Power Technologies Program through Oak Ridge National Laboratory, which
   is managed by UT-Battelle, LLC, for the DOE under contract
   DE-AC05-00OR22725. Opinions expressed are those of the authors and do
   not reflect those of their employers.
NR 34
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Z9 3
U1 5
U2 16
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA
SN 0275-5947
EI 1548-8675
J9 N AM J FISH MANAGE
JI North Am. J. Fish Manage.
PY 2015
VL 35
IS 1
BP 97
EP 113
DI 10.1080/02755947.2014.982333
PG 17
WC Fisheries
SC Fisheries
GA CD9VN
UT WOS:000351447600009
ER

PT J
AU Koschny, R
   Krupp, W
   Xu, LX
   Mueller, WC
   Bauer, M
   Sinn, P
   Keller, M
   Koschny, T
   Walczak, H
   Bruckner, T
   Ganten, TM
   Holland, H
AF Koschny, Ronald
   Krupp, Wolfgang
   Xu, Li-Xin
   Mueller, Wolf C.
   Bauer, Manfred
   Sinn, Peter
   Keller, Marius
   Koschny, Thomas
   Walczak, Henning
   Bruckner, Thomas
   Ganten, Tom M.
   Holland, Heidrun
TI WHO grade related expression of TRAIL-receptors and apoptosis regulators
   in meningioma
SO PATHOLOGY RESEARCH AND PRACTICE
LA English
DT Article
DE Meningioma; Immunohistochemistry; TRAIL-receptor; Apoptosis regulators
ID HEPATOCELLULAR-CARCINOMA; ANTICANCER THERAPY; DEATH RECEPTORS; LIGAND
   TRAIL; CANCER-CELLS; RESISTANCE; CASPASE-8; SURVIVAL; CFLIP; BCL-2
AB Background and aims: The expression of the tumor necrosis factor-related apoptosis-inducing ligand (TRAIL) receptors and key regulators of the extrinsic apoptosis pathway correlate with clinical features and the WHO grade of malignancy in some tumor entities. Expression of pro-apoptotic TRAIL receptors and executioners of apoptosis are a prerequisite for TRAIL-based therapies as a promising future targeted therapy.
   Methods: Human meningioma tissues (n = 24 WHO grade I, n = 7 WHO grade II, n = 6 WHO grade III) were immunohistochemically analyzed for the expression of TRAIL-R1, TRAIL-R2, TRAIL-R3, TRAIL-R4, caspase-8, cFLIP, Bc1-2, Bcl-XL, Mcl-1, Bax, and Bak. Staining intensities were quantified by an automated software-based algorithm.
   Results: While TRAIL-R1 and TRAIL-R3 were nearly absent in meningiomas, TRAIL-R2 and TRAIL-R4 were abundantly expressed. However, only TRAIL-R4 expression correlated with the WHO grade of malignancy. Bc1-2 showed a non-significant upregulation in WHO grade III meningiomas. Bcl-XL and Mc1-1 expression was significantly higher in WHO grade II compared to grade I. Bcl-XL and TRAIL-R4 expression correlated with the mitotic activity (Ki67) of the tumor. Furthermore, TRAIL-R2 expression correlated with TRAIL-R4. Bak expression correlated with both, Bcl-XL and Mc1-1 expression. The expression patterns did neither correlate with the progression-free nor with the overall survival of the meningioma patients.
   Conclusions: Apoptosis-inducing TRAIL-R2 and all key executioners of the extrinsic apoptosis pathway are abundantly expressed in meningioma. For some regulators of apoptosis with opposite functions, the expression of the pro-apoptotic protein significantly correlated with the expression level of the respective anti-apoptotic binding partner, possibly resulting in a steady-state of apoptosis. TRAIL-R2 might serve as a novel therapeutic target in meningioma. (C) 2014 Elsevier GmbH. All rights reserved.
C1 [Koschny, Ronald; Ganten, Tom M.] Univ Heidelberg Hosp, Dept Gastroenterol, Heidelberg, Germany.
   [Krupp, Wolfgang; Xu, Li-Xin] Univ Leipzig, Dept Neurosurg, D-04109 Leipzig, Germany.
   [Xu, Li-Xin; Holland, Heidrun] Translat Ctr Regenerat Med TRM, Leipzig, Germany.
   [Xu, Li-Xin; Holland, Heidrun] Univ Leipzig, Fac Med, D-04109 Leipzig, Germany.
   [Mueller, Wolf C.; Bauer, Manfred] Univ Leipzig, Dept Neuropathol, D-04109 Leipzig, Germany.
   [Sinn, Peter] Univ Heidelberg Hosp, Dept Pathol, Heidelberg, Germany.
   [Keller, Marius] Univ Heidelberg Hosp, Dept Cardiol, Heidelberg, Germany.
   [Koschny, Thomas] US DOE, Ames Lab, Ames, IA 50011 USA.
   [Koschny, Thomas] Iowa State Univ, Dept Phys & Astron, Ames, IA USA.
   [Walczak, Henning] UCL Canc Inst, Ctr Cell Death Canc & Inflammat CCCI, London, England.
   [Bruckner, Thomas] Heidelberg Univ, Inst Med Biometry & Informat, Heidelberg, Germany.
RP Koschny, R (reprint author), Dept Internal Med, Neuenheimer Feld 410, D-69120 Heidelberg, Germany.
EM ronald.koschny@med.uni-heidelberg.de
NR 33
TC 2
Z9 2
U1 0
U2 1
PU ELSEVIER GMBH, URBAN & FISCHER VERLAG
PI JENA
PA OFFICE JENA, P O BOX 100537, 07705 JENA, GERMANY
SN 0344-0338
J9 PATHOL RES PRACT
JI Pathol. Res. Pract.
PY 2015
VL 211
IS 2
BP 109
EP 116
DI 10.1016/j.prp.2014.11.002
PG 8
WC Pathology
SC Pathology
GA CD5GU
UT WOS:000351116800002
PM 25481563
ER

PT J
AU Chang, WB
   Russ, B
   Ho, V
   Urban, JJ
   Segalman, RA
AF Chang, W. B.
   Russ, B.
   Ho, V.
   Urban, J. J.
   Segalman, R. A.
TI Gold nanocrystal arrays as a macroscopic platform for molecular junction
   thermoelectrics
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID VAPOR-SENSING PROPERTIES; CHARGE-TRANSPORT; METAL NANOPARTICLES; CONTACT
   RESISTANCE; THERMAL TRANSPORT; LENGTH DEPENDENCE; SURFACE-CHEMISTRY;
   CONDUCTIVITY; CONDUCTANCE; FILMS
AB Efficiencies of bulk thermoelectric systems have been limited because the Seebeck coefficient and electrical conductivity are typically inversely correlated in traditional materials. Decoupling of these properties has been demonstrated in molecular junctions by capitalizing on the unique electronic transport at organic-inorganic interfaces. In this work, the thermoelectric properties of gold nanocrystal arrays with varying thiol-terminated ligands are compared to molecular junction experiments. The experimental results and supporting theory demonstrate that gold nanocrystal arrays are a valuable model system for mapping the applicability of molecular junction design rules to the design of macroscale organic-inorganic hybrid thermoelectric materials.
C1 [Chang, W. B.; Segalman, R. A.] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93117 USA.
   [Russ, B.; Urban, J. J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
   [Ho, V.] Univ Calif Berkeley, Dept Biomol & Chem Engn, Berkeley, CA 94720 USA.
RP Segalman, RA (reprint author), Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93117 USA.
EM segalman@engineering.ucsb.edu
RI Foundry, Molecular/G-9968-2014
FU AFOSR MURI [FA9550-12-1-0002]; Molecular Foundry, Office of Science,
   Office of Basic Energy Sciences, at the U.S. Department of Energy (DOE)
   [DE-AC02-05CH11231]; Department of Defense, AFOSR under the National
   Defense Science and Engineering Graduate Fellowship (DOD-NDSEG)
   [FA9550-11-C-0028, 32 CFR 168a]
FX This work was supported by AFOSR MURI FA9550-12-1-0002. J.U.
   acknowledges support from the Molecular Foundry, Office of Science,
   Office of Basic Energy Sciences, at the U.S. Department of Energy (DOE),
   Contract No. DE-AC02-05CH11231. B.R. gratefully acknowledges the
   Department of Defense, AFOSR, for fellowship support under the National
   Defense Science and Engineering Graduate Fellowship (DOD-NDSEG), 32 CFR
   168a under contract FA9550-11-C-0028.
NR 28
TC 3
Z9 3
U1 1
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 9
BP 6207
EP 6211
DI 10.1039/c4cp04465g
PG 5
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CD9RH
UT WOS:000351435300004
PM 25652423
ER

PT J
AU Lei, Y
   Liu, B
   Lu, JL
   Lin, X
   Gao, L
   Guisinger, NP
   Greeley, JP
   Elam, JW
AF Lei, Yu
   Liu, Bin
   Lu, Junling
   Lin, Xiao
   Gao, Li
   Guisinger, Nathan P.
   Greeley, Jeffrey P.
   Elam, Jeffrey W.
TI Synthesis of palladium nanoparticles on TiO2(110) using a
   beta-diketonate precursor
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID ATOMIC LAYER DEPOSITION; REFLECTION-ABSORPTION SPECTROSCOPY;
   TEMPERATURE-PROGRAMMED DESORPTION; SCANNING-TUNNELING-MICROSCOPY;
   AUGMENTED-WAVE METHOD; SURFACE-CHEMISTRY; MO(110) SURFACE; PD ATOMS;
   ADSORPTION; NUCLEATION
AB The adsorption of palladium hexafluoracetylacetone (Pd(hfac)(2)) and nucleation of Pd nanoparticles on TiO2(110) surface were observed using scanning tunneling microscopy (STM). Surface species of Pd(hfac)* and Ti(hfac)* uniformly adsorbed on TiO2(110) upon exposure of Pd(hfac)(2). No preferential nucleation was observed for the surface species. Atomic resolution STM images revealed that both Pd(hfac)* and Ti(hfac)* appeared on the metastable Ti(5c) sites. After annealing at 700 K, sub-nm Pd nanoparticles were observed across the TiO2(110) without preferential nucleation. The adsorption preferences of Pd(hfac), hfac, and atomic Pd on TiO2(110) surface were studied using density functional theory (DFT), and possible decomposition pathways of Pd(hfac) 2 leading to the formation of Pd nucleation sites were presented.
C1 [Lei, Yu; Elam, Jeffrey W.] Argonne Natl Lab, Div Energy Syst, Lemont, IL 60439 USA.
   [Lei, Yu] Univ Alabama, Dept Chem & Mat Engn, Huntsville, AL 35899 USA.
   [Liu, Bin] Kansas State Univ, Dept Chem Engn, Manhattan, KS 66506 USA.
   [Lu, Junling] Univ Sci & Technol China, Dept Chem Phys, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Peoples R China.
   [Lu, Junling] Univ Sci & Technol China, CAS Key Lab Mat Energy Convers, Hefei 230026, Peoples R China.
   [Lin, Xiao] Chinese Acad Sci, Univ Chinese Acad Sci, Beijing 100049, Peoples R China.
   [Lin, Xiao] Chinese Acad Sci, Inst Phys, Beijing 100049, Peoples R China.
   [Gao, Li] Calif State Univ Northridge, Dept Phys & Astron, Northridge, CA 91330 USA.
   [Guisinger, Nathan P.] Argonne Natl Lab, Ctr Nanoscale Mat, Lemont, IL 60439 USA.
   [Greeley, Jeffrey P.] Purdue Univ, Sch Chem Engn, W Lafayette, IN 47907 USA.
RP Lei, Y (reprint author), Argonne Natl Lab, Div Energy Syst, Lemont, IL 60439 USA.
EM yu.lei@uah.edu; jelam@anl.gov
RI Lin, Xiao/B-5055-2009; Lu, Junling/F-3791-2010; Liu, Bin/C-1475-2012; 
OI Lu, Junling/0000-0002-7371-8414; Lei, Yu/0000-0002-4161-5568
FU Institute for Atom-efficient Chemical Transformations (IACT), an Energy
   Frontier Research Center - U.S. Department of Energy, Office of Science,
   Office of Basic Energy Sciences; U.S. Department of Energy, Office of
   Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; EMSL, a
   national scientific user facility located at Pacific Northwest National
   Laboratory; NERSC, the user facility located at Lawrence Berkeley
   National Laboratory; Argonne Laboratory Computing Resource Center (LCRC)
FX This material is based upon work supported as part of the Institute for
   Atom-efficient Chemical Transformations (IACT), an Energy Frontier
   Research Center funded by the U.S. Department of Energy, Office of
   Science, Office of Basic Energy Sciences. Use of the 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 user proposal CNM 24735. The authors acknowledge
   grants of computer time from EMSL, a national scientific user facility
   located at Pacific Northwest National Laboratory, NERSC, the user
   facility located at Lawrence Berkeley National Laboratory and the
   Argonne Laboratory Computing Resource Center (LCRC). We thank Zhu Liang
   at University of Illinois at Chicago and Bing Yang at Argonne National
   Laboratory for the discussions.
NR 53
TC 2
Z9 2
U1 1
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 9
BP 6470
EP 6477
DI 10.1039/c4cp05761a
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CD9RH
UT WOS:000351435300035
PM 25657070
ER

PT J
AU Saha, D
   Moken, T
   Chen, JH
   Hensley, DK
   Delaney, K
   Hunt, MA
   Nelson, K
   Spurri, A
   Benham, L
   Brice, R
   Azoro, M
AF Saha, Dipendu
   Moken, Tara
   Chen, Jihua
   Hensley, Dale K.
   Delaney, Kristen
   Hunt, Marcus A.
   Nelson, Karl
   Spurri, Amada
   Benham, Lauren
   Brice, Robin
   Azoro, Martina
TI Micro-/mesoporous carbons for controlled release of antipyrine and
   indomethacin
SO RSC ADVANCES
LA English
DT Article
ID MESOPOROUS SILICA NANOPARTICLES; CONTROLLED DRUG-DELIVERY; WATER-SOLUBLE
   DRUG; IN-VITRO; SYSTEM; CHITOSAN; PH; MICROPARTICLES; PARTICLES; CARRIER
AB We have demonstrated the potential of meso-and microporous carbons in controlled release applications and targeted oral drug delivery. We have employed two mesoporous and two microporous carbons for the sustained release of one water-soluble drug (antipyrine) and one water-insoluble drug (indomethacin), using these as models to examine the controlled release characteristics. The micro-/mesoporous carbons were characterized as having a BET surface area of 372-2251 m(2) g(-1) and pore volume 0.63-1.03 cm(3) g(-1). The toxicity studies with E. coli bacterial cells did not reveal significant toxicity, which is in accordance with our previous studies on human cells with similar materials. Mucin adsorption tests with type III pork mucin demonstrated 20-30% mucin adsorption by the carbon samples and higher mucin adsorption could be attributed to higher surface area and more oxygen functionalities. Antipyrine and indomethacin loading was 6-78% in these micro-/mesoporous carbons. The signatures in thermogravimetric studies revealed the presence of drug molecules within the porous moieties of the carbon. The partial shifting of the decomposition peak of the drug adsorbed within the carbon pores was caused by the confinement of drug molecules within the narrow pore space of the carbon. The release profiles of both drugs were examined in simulated gastric fluid (pH = 1.2) and in three other release media with respective pH values of 4.5, 6.8 and 7.4, along with varying residence times to simulate the physiological conditions of the stomach, duodenum, small intestine and colon, respectively. All the release profiles manifested diffusion controlled sustained release that corroborates the effective role of micro-/mesoporous carbons as potential drug carriers.
C1 [Saha, Dipendu; Moken, Tara; Nelson, Karl; Spurri, Amada; Benham, Lauren] Widener Univ, Dept Chem Engn, Chester, PA 19013 USA.
   [Chen, Jihua; Hensley, Dale K.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
   [Delaney, Kristen; Hunt, Marcus A.; Brice, Robin; Azoro, Martina] Fayetteville State Univ, Dept Biol Sci, Fayetteville, NC 28301 USA.
RP Saha, D (reprint author), Widener Univ, Dept Chem Engn, Chester, PA 19013 USA.
EM dsaha@mail.widener.edu
RI Chen, Jihua/F-1417-2011; Hensley, Dale/A-6282-2016
OI Chen, Jihua/0000-0001-6879-5936; Hensley, Dale/0000-0001-8763-7765
FU School of Engineering of Widener University
FX TEM (J.C.) and SEM (D.K.H.) experiments were conducted at the Center for
   Nanophase Materials Sciences, Oak Ridge National Laboratory, which is a
   DOE Office of Science User Facility. D.S. acknowledges the faculty
   development award and provost grant from the School of Engineering of
   Widener University.
NR 36
TC 5
Z9 5
U1 3
U2 23
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 30
BP 23699
EP 23707
DI 10.1039/c5ra00251f
PG 9
WC Chemistry, Multidisciplinary
SC Chemistry
GA CD6YD
UT WOS:000351235800069
ER

PT J
AU Wu, HC
   Kessler, MR
AF Wu, Hongchao
   Kessler, Michael R.
TI Asphaltene: structural characterization, molecular functionalization,
   and application as a low-cost filler in epoxy composites
SO RSC ADVANCES
LA English
DT Article
ID NUCLEAR-MAGNETIC-RESONANCE; BORON-NITRIDE; CRUDE OILS; NANOCOMPOSITES;
   SPECTROSCOPY; MORPHOLOGY; POLYMERS; BEHAVIOR; BITUMEN; SURFACE
AB Asphaltene obtained by extraction from asphalt was investigated by different analytical techniques in order to characterize its composition, molecular structure and morphology. Then, the asphaltene molecules were successfully functionalized by 3-glycidyloxypropyltrimethoxysilane and 3-aminopropyltriethoxysilane as confirmed by thermogravimetric analysis, X-ray photoelectron spectroscopy, and Fourier transform infrared spectroscopy. Finally, asphaltene/epoxy composites at four different loading levels were prepared and their thermo-mechanical properties were examined. The thermal analysis results indicated that asphaltene as a novel reinforcing filler in epoxy resin caused a significant increase in storage modulus of both glassy and rubbery regions, slightly increased the glass transition temperature without negatively affecting thermal stability, and reduced the overall cost of the material.
C1 [Wu, Hongchao; Kessler, Michael R.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA.
   [Kessler, Michael R.] US DOE, Ames Lab, Ames, IA 50011 USA.
   [Kessler, Michael R.] Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA.
RP Kessler, MR (reprint author), Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA.
EM MichaelR.Kessler@wsu.edu
RI Kessler, Michael/C-3153-2008; Wu, Hongchao/D-4808-2016
OI Kessler, Michael/0000-0001-8436-3447; Wu, Hongchao/0000-0002-0195-8398
FU Honeywell Federal Manufacturing & Technologies, LLC
FX The authors acknowledge funding for this project from Honeywell Federal
   Manufacturing & Technologies, LLC. The authors also acknowledge Dr James
   Anderegg (Ames Laboratory) for his assistance with XPS measurements and
   Dr Steve Veysey (Department of Chemistry, Iowa State University) for his
   assistance with the elemental analysis.
NR 43
TC 4
Z9 4
U1 7
U2 23
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 31
BP 24264
EP 24273
DI 10.1039/c5ra00509d
PG 10
WC Chemistry, Multidisciplinary
SC Chemistry
GA CD6YH
UT WOS:000351236300035
ER

PT J
AU Gillen, KT
   Bernstein, R
   Celina, M
AF Gillen, K. T.
   Bernstein, R.
   Celina, M.
TI CHALLENGES OF ACCELERATED AGING TECHNIQUES FOR ELASTOMER LIFETIME
   PREDICTIONS
SO RUBBER CHEMISTRY AND TECHNOLOGY
LA English
DT Article
ID DIFFUSION-LIMITED OXIDATION; NON-ARRHENIUS BEHAVIOR; LOW-DOSE RATE;
   THERMAL-OXIDATION; THEORETICAL-MODEL; TIME DEVELOPMENT; DEGRADATION;
   POLYETHYLENE; TEMPERATURES; PROFILES
AB Elastomers are often degraded when exposed to air or high humidity for extended times (years to decades). Lifetime estimates normally involve extrapolating accelerated aging results made at higher than ambient environments. Several potential problems associated with such studies are reviewed, and experimental and theoretical methods to address them are provided. The importance of verifying time temperature superposition of degradation data is emphasized as evidence that the overall nature of the degradation process remains unchanged versus acceleration temperature. The confounding effects that occur when diffusion-limited oxidation (DLO) contributes under accelerated conditions are described, and it is shown that the DLO magnitude can be modeled by measurements or estimates of the oxygen permeability coefficient (P-Ox) and oxygen consumption rate (4)). P-Ox and phi measurements can be influenced by DLO, and it is demonstrated how confident values can be derived. In addition, several experimental profiling techniques that screen for DLO effects are discussed. Values of phi taken from high temperature to temperatures approaching ambient can be used to more confidently extrapolate accelerated aging results for air-aged materials, and many studies now show that Arrhenius extrapolations bend to lower activation energies as aging temperatures are lowered. Best approaches for accelerated aging extrapolations of humidity-exposed materials are also offered.
C1 [Gillen, K. T.; Bernstein, R.; Celina, M.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Gillen, KT (reprint author), Sandia Natl Labs, Box 5800, Albuquerque, NM 87185 USA.
EM dandkgillen@comcast.net
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 36
TC 0
Z9 0
U1 8
U2 29
PU AMER CHEMICAL SOC INC
PI AKRON
PA RUBBER DIV UNIV AKRON PO BOX 499, AKRON, OH 44309-0499 USA
SN 0035-9475
EI 1943-4804
J9 RUBBER CHEM TECHNOL
JI Rubber Chem. Technol.
PD JAN-MAR
PY 2015
VL 88
IS 1
BP 1
EP 27
DI 10.5254/rct.14.85930
PG 27
WC Polymer Science
SC Polymer Science
GA CE2MD
UT WOS:000351648800001
ER

PT J
AU Liu, AJ
   Grest, GS
   Marchetti, MC
   Grason, GM
   Robbins, MO
   Fredrickson, GH
   Rubinstein, M
   de la Cruz, MO
AF Liu, Andrea J.
   Grest, Gary S.
   Marchetti, M. Cristina
   Grason, Gregory M.
   Robbins, Mark O.
   Fredrickson, Glenn H.
   Rubinstein, Michael
   de la Cruz, Monica Olvera
TI Opportunities in theoretical and computational polymeric materials and
   soft matter
SO SOFT MATTER
LA English
DT Article
AB Soft materials are abundant in nature and ubiquitous in living systems. Elucidating their multi-faceted properties and underlying mechanisms is not only theoretically challenging and important in its own right, but also serves as the foundation for new materials and applications that will have wide-ranging impact on technology and the national economy. Recent initiatives in computation and data-driven materials discovery, such as the Materials Genome Initiative and the National Science Foundation Designing Materials to Revolutionize and Engineer our Future (NSF-DMREF) program, recognize and highlight the many future opportunities in the field. Building upon similar past efforts, a workshop was held at the University of California, Santa Barbara in October 2013 to specifically identify the central challenges and opportunities in theoretical and computational studies of polymeric as well as non-polymeric soft materials. This article presents a summary of the main findings of the workshop.
C1 [Liu, Andrea J.] Univ Penn, Dept Phys & Astron, Philadelphia, PA 19014 USA.
   [Grest, Gary S.] Sandia Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA.
   [Marchetti, M. Cristina] Syracuse Univ, Dept Phys, Syracuse, NY 13244 USA.
   [Marchetti, M. Cristina] Syracuse Univ, Syracuse Biomat Inst, Syracuse, NY 13244 USA.
   [Grason, Gregory M.] Univ Massachusetts, Dept Polymer Sci & Engn, Amherst, MA 01003 USA.
   [Robbins, Mark O.] Johns Hopkins Univ, Dept Phys & Astron, Baltimore, MD 21218 USA.
   [Fredrickson, Glenn H.] Univ Calif Santa Barbara, Dept Chem Engn, Santa Barbara, CA 93106 USA.
   [Fredrickson, Glenn H.] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA.
   [Fredrickson, Glenn H.] Univ Calif Santa Barbara, Mat Res Lab, Santa Barbara, CA 93106 USA.
   [Rubinstein, Michael] Univ N Carolina, Dept Chem, Chapel Hill, NC 27599 USA.
   [de la Cruz, Monica Olvera] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA.
RP Rubinstein, M (reprint author), Univ N Carolina, Dept Chem, Chapel Hill, NC 27599 USA.
FU NSF
FX This article summarizes the report that can be downloaded at
   http://www.nsfreport.polymericso.materials.northwestern.edu/final_report
   .pdf, which is the result of hard work by all workshop participants, and
   we would like to thank them for their cooperation and wisdom during the
   two and a half days of the workshop. We are especially grateful to Drs.
   Mark Bowick, Alexander Grosberg, Sanat Kumar, Sharon Glotzer, Fred
   MacKintosh, Murugappan Muthukumar, Kenneth Shull, Dvora Perahia and
   Thomas Witten who made an extra effort to write summaries of the
   discussions of the working groups and to edit the corresponding parts of
   the report, and to Ting Ge for designing the cover of the report. We
   thank William Kung at the NU-MRSEC for input in the organization and
   editing of both the article and the report and to Sara Bard and Naomi
   Recania of UCSB for their superb local orchestration of the workshop.
   Finally, we would like to thank NSF for funding the workshop and CMMT
   Program directors Drs. Daryl Hess and Andrey Dobrynin for their support
   and assistance throughout the whole process.
NR 5
TC 7
Z9 7
U1 9
U2 74
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 12
BP 2326
EP 2332
DI 10.1039/c4sm02344g
PG 7
WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics,
   Multidisciplinary; Polymer Science
SC Chemistry; Materials Science; Physics; Polymer Science
GA CD9DC
UT WOS:000351396500001
PM 25711605
ER

PT J
AU Ingham, B
   Erlangga, GD
   Smialowska, A
   Kirby, NM
   Wang, C
   Matia-Merino, L
   Haverkamp, RG
   Carr, AJ
AF Ingham, B.
   Erlangga, G. D.
   Smialowska, A.
   Kirby, N. M.
   Wang, C.
   Matia-Merino, L.
   Haverkamp, R. G.
   Carr, A. J.
TI Solving the mystery of the internal structure of casein micelles
SO SOFT MATTER
LA English
DT Article
ID ANGLE NEUTRON-SCATTERING; X-RAY-SCATTERING; SUB-MICELLES; FILTRATION;
   MODEL; MILK
AB The interpretation ofmilk X-ray and neutron scattering data in relation to the internal structure of the casein micelle is an ongoing debate. We performed resonant X-ray scattering measurements on liquid milk and conclusively identified key scattering features, namely those corresponding to the size of and the distance between colloidal calcium phosphate particles. An X-ray scattering feature commonly assigned to the particle size is instead due to protein inhomogeneities.
C1 [Ingham, B.] Callaghan Innovat, Lower Hutt 5040, New Zealand.
   [Ingham, B.] Victoria Univ Wellington, MacDiarmid Inst Adv Mat & Nanotechnol, Wellington 6140, New Zealand.
   [Erlangga, G. D.; Smialowska, A.; Matia-Merino, L.; Carr, A. J.] Massey Univ, Sch Food & Nutr, Palmerston North 4442, New Zealand.
   [Kirby, N. M.] Australian Synchrotron, Clayton, Vic 3168, Australia.
   [Wang, C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
   [Haverkamp, R. G.] Massey Univ, Sch Engn & Adv Technol, Palmerston North 4442, New Zealand.
RP Ingham, B (reprint author), Callaghan Innovat, POB 31-310, Lower Hutt 5040, New Zealand.
EM bridget.ingham@callaghaninnovation.govt.nz; a.j.carr@massey.ac.nz
RI Haverkamp, Richard/H-1149-2012; Wang, Cheng/A-9815-2014; Carr,
   Alistair/S-6016-2016
OI Haverkamp, Richard/0000-0002-3890-7105; Carr,
   Alistair/0000-0003-4545-3014
FU New Zealand Ministry of Business, Innovation and Employment (MBIE)
   [C08X1003]; 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 New Zealand Ministry of Business, Innovation
   and Employment (MBIE) under contract C08X1003. Portions of this research
   were undertaken on the SAXS/WAXS beamline at the Australian Synchrotron,
   Victoria, Australia, and beamline 11.0.1 at the Advanced Light Source,
   Berkeley. 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 32
TC 7
Z9 7
U1 8
U2 53
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 14
BP 2723
EP 2725
DI 10.1039/c5sm00153f
PG 3
WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics,
   Multidisciplinary; Polymer Science
SC Chemistry; Materials Science; Physics; Polymer Science
GA CE3FK
UT WOS:000351711800002
PM 25711160
ER

PT J
AU Sun, Y
   Tsuchiya, Y
   Pyon, S
   Tamegai, T
   Zhang, C
   Ozaki, T
   Li, Q
AF Sun, Yue
   Tsuchiya, Yuji
   Pyon, Sunseng
   Tamegai, Tsuyoshi
   Zhang, Cheng
   Ozaki, Toshinori
   Li, Qiang
TI Magneto-optical characterizations of FeTe0.5Se0.5 thin films with
   critical current density over 1 MA cm(-2)
SO SUPERCONDUCTOR SCIENCE & TECHNOLOGY
LA English
DT Article
DE iron-based superconductors; thin film; Magneto-optical imaging
ID SINGLE-CRYSTAL; SUPERCONDUCTORS
AB We performed magneto-optical (MO) measurements on FeTe0.5Se0.5 thin films grown on LaAlO3 (LAO) and Yttria-stabilized zirconia (YSZ) single-crystalline substrates. These thin films show superconducting transition temperature T-c similar to 19 K, 4 K higher than the bulk sample. Typical roof-top patterns can be observed in the MO images of thin films grown on LAO and YSZ, from which a large and homogeneous critical current density J(c) over 1 x 10(6) A cm(-2) at 5 K was obtained. Magnetic flux penetration measurement reveals that the current is almost isotropically distributed in the two thin films. Compared with bulk crystals, FeTe0.5Se0.5 thin film demonstrates not only higher T-c, but also much larger J(c), which is attractive for applications.
C1 [Sun, Yue; Tsuchiya, Yuji; Pyon, Sunseng; Tamegai, Tsuyoshi] Univ Tokyo, Dept Appl Phys, Bunkyo Ku, Tokyo 1138656, Japan.
   [Zhang, Cheng; Ozaki, Toshinori; Li, Qiang] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.
RP Sun, Y (reprint author), Univ Tokyo, Dept Appl Phys, Bunkyo Ku, 7-3-1 Hongo, Tokyo 1138656, Japan.
EM sunyue.seu@gmail.com
RI 悦, 孙/B-1373-2013; Zhang, Cheng/R-6593-2016
OI 悦, 孙/0000-0002-5189-5460; Zhang, Cheng/0000-0001-6531-4703
FU Japan Society for the Promotion of Science; Japan-China Bilateral Joint
   Research Project of the Japan Society for the Promotion of Science; U.S.
   Department of Energy, Office of Basic Energy Science, Materials Sciences
   and Engineering Division [DEAC0298CH10886]
FX Yue Sun gratefully appreciates the support from the Japan Society for
   the Promotion of Science. The work at the University of Tokyo was
   supported by the Japan-China Bilateral Joint Research Project of the
   Japan Society for the Promotion of Science. The work at Brookhaven
   National Laboratory was supported by the U.S. Department of Energy,
   Office of Basic Energy Science, Materials Sciences and Engineering
   Division, under contract no. DEAC0298CH10886.
NR 31
TC 7
Z9 7
U1 3
U2 17
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0953-2048
EI 1361-6668
J9 SUPERCOND SCI TECH
JI Supercond. Sci. Technol.
PD JAN
PY 2015
VL 28
IS 1
AR 015010
DI 10.1088/0953-2048/28/1/015010
PG 6
WC Physics, Applied; Physics, Condensed Matter
SC Physics
GA CD3QJ
UT WOS:000350994100018
ER

PT J
AU Labios, LA
   Weiss, CJ
   Egbert, JD
   Lense, S
   Bullock, RM
   Dougherty, WG
   Kassel, WS
   Mock, MT
AF Labios, Liezel A.
   Weiss, Charles J.
   Egbert, Jonathan D.
   Lense, Sheri
   Bullock, R. Morris
   Dougherty, William G.
   Kassel, W. Scott
   Mock, Michael T.
TI Synthesis and Protonation Studies of Molybdenum(0) Bis(dinitrogen)
   Complexes Supported by Diphosphine Ligands Containing Pendant Amines
SO ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
LA English
DT Article
DE Nitrogen fixation; Molybdenum; Diphosphine ligands; Dinitrogen complex;
   Proton relay
ID DINITROGEN COMPLEXES; TUNGSTEN-DINITROGEN; NITROGEN-FIXATION; AMMONIA;
   CHEMISTRY; IRON; COORDINATION; REDUCTION; MECHANISM; TETRAHYDROFURAN
AB A series of molybdenum bis(dinitrogen) complexes of the formula trans-[Mo(N-2)(2)((PNPEt)-N-Et-P-R)(2)] ((PNPEt)-N-Et-P-R = Et2PCH2N(R)CH2PEt2; R = phenyl (1), 2,6-difluorobenzyl (2), 3,5-difluorobenzyl (3), CH2CH2NMe2 (4), CH2-o-Py (5)] were synthesized and characterized by NMR and IR spectroscopy, and X-ray crystallography. Protonation studies with stoichiometric amounts of triflic acid (HOTf) were performed, and the protonated products were characterized by NMR and in situ IR spectroscopic methods. Products formed in the stepwise protonation reactions included, for example, a mixture of the seven-coordinate molybdenum bis(dinitrogen) hydride, trans-[Mo(H)(N-2)(2)((PNPEt)-N-Et-P-Ph)(2)](+) [H-1](+), and the Mo-hydrazido triflate complex, trans-[Mo(NNH2)(OTf)((PNPEt)-N-Et-P-Ph)(2)](+) [(1)(NNH2)](+). Complex 2, with more basic pendant amines, can be protonated up to three times, affording the highly-charged molecule, trans[Mo(H)(N-2)(2)((PN2,6-F2-Bn)-N-Et(H)P-Et)(2))](3+) [2H(PN(H)P)(2)](3+).
C1 [Labios, Liezel A.; Weiss, Charles J.; Egbert, Jonathan D.; Lense, Sheri; Bullock, R. Morris; Mock, Michael T.] Pacific NW Natl Lab, Ctr Mol Electrocatalysis, Div Phys Sci, Richland, WA 99352 USA.
   [Dougherty, William G.; Kassel, W. Scott] Villanova Univ, Dept Chem, Villanova, PA 19085 USA.
RP Mock, MT (reprint author), Pacific NW Natl Lab, Ctr Mol Electrocatalysis, Div Phys Sci, POB 999, Richland, WA 99352 USA.
EM michael.mock@pnnl.gov
RI Bullock, R. Morris/L-6802-2016
OI Bullock, R. Morris/0000-0001-6306-4851
FU Center for Molecular Electrocatalysis, an Energy Frontier Research
   Center - U.S. Department of Energy Office of Science, Office of Basic
   Energy Sciences; DOE Office of Science, Early Career Research Program
   through the Office of Basic Energy Sciences
FX This work was supported as part of the Center for Molecular
   Electrocatalysis, an Energy Frontier Research Center funded by the U.S.
   Department of Energy Office of Science, Office of Basic Energy Sciences.
   S. L. was supported by the DOE Office of Science, Early Career Research
   Program through the Office of Basic Energy Sciences. Pacific Northwest
   National Laboratory is operated by Battelle for the DOE.
NR 53
TC 6
Z9 6
U1 2
U2 18
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
SN 0044-2313
EI 1521-3749
J9 Z ANORG ALLG CHEM
JI Z. Anorg. Allg. Chem.
PD JAN
PY 2015
VL 641
IS 1
SI SI
BP 105
EP 117
DI 10.1002/zaac.201400119
PG 13
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CD9TZ
UT WOS:000351442700017
ER

PT J
AU Cunsolo, A
AF Cunsolo, Alessandro
TI The THz Spectrum of Density Fluctuations of Water: The Viscoelastic
   Regime
SO ADVANCES IN CONDENSED MATTER PHYSICS
LA English
DT Review
ID X-RAY-SCATTERING; WAVELENGTH COLLECTIVE EXCITATIONS; INELASTIC
   NEUTRON-SCATTERING; LENNARD-JONES FLUIDS; SUPERCOOLED WATER; LIQUID
   WATER; BRILLOUIN-SCATTERING; MOLECULAR-DYNAMICS; SOUND-VELOCITY;
   STRUCTURAL RELAXATION
AB Relevant advances in the knowledge of the water dynamics at mesoscopic scales are reviewed, while mainly focusing on the contribution provided by high resolution inelastic X-ray scattering (IXS). In particular it is discussed how the use of IXS has improved our understanding of viscoelastic properties of water at THz frequencies. This specifically involves some solid-like features such as the onset of shear wave propagation, a sound velocity surprisingly similar to the one of ice, and an anomalously low sound absorption coefficient. All these properties can be explained by assuming the coupling of THz density fluctuations with a structural relaxation process connected to the breaking and forming of hydrogen bonds (HBs). This review also includes more recent IXS results demonstrating that, upon approaching supercritical conditions, relaxation phenomena in water gradually lose their structural character becoming essentially collisional in character. Furthermore, GHz spectroscopy results on supercooled water, suggesting the occurrence of a structural arrest, are discussed. An overview of the new opportunities offered by next generation IXS spectrometers finally concludes this review.
C1 Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA.
RP Cunsolo, A (reprint author), Brookhaven Natl Lab, Photon Sci Directorate, POB 5000, Upton, NY 11973 USA.
EM acunsolo@bnl.gov
NR 115
TC 2
Z9 2
U1 4
U2 31
PU HINDAWI PUBLISHING CORP
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 137435
DI 10.1155/2015/137435
PG 24
WC Physics, Condensed Matter
SC Physics
GA CD4PD
UT WOS:000351064800001
ER

PT S
AU Bauer, ED
   Thompson, JD
AF Bauer, E. D.
   Thompson, J. D.
BE Langer, JS
TI Plutonium-Based Heavy-Fermion Systems
SO ANNUAL REVIEW OF CONDENSED MATTER PHYSICS, VOL 6
SE Annual Review of Condensed Matter Physics
LA English
DT Review; Book Chapter
DE Kondo effect; mixed valence; hybridization; unconventional
   superconductivity; magnetism; spin fluctuations; charge fluctuations;
   quasiparticles
ID SINGLE-CRYSTAL GROWTH; UNCONVENTIONAL SUPERCONDUCTIVITY; UNIVERSAL
   RELATIONSHIP; MAGNETIC-RESONANCE; ELECTRON SYSTEMS; ACTINIDE METALS; 5F
   ORBITALS; SPECTROSCOPY; STATES; INTERMETALLICS
AB An effective mass of charge carriers that is significantly larger than the mass of a free electron develops at low temperatures in certain lanthanide- and actinide-based metals, including those formed with plutonium, owing to strong electron-electron interactions. This heavy-fermion mass is reflected in a substantially enhanced electronic coefficient of specific heat gamma, which for elemental Pu is much larger than that of normal metals. By our definition, there are twelve Pu-based heavy-fermion compounds, most discovered recently, whose basic properties are known and discussed. Relative to other examples, these Pu-based heavy-fermion systems are particularly complex owing in part to the possible simultaneous presence of multiple, nearly degenerate 5f(n) configurations. This complexity poses significant opportunities as well as challenges, including understanding the origin of unconventional superconductivity in some of these materials.
C1 [Bauer, E. D.; Thompson, J. D.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Thompson, JD (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA.
EM edbauer@lanl.gov; jdt@lanl.gov
OI Bauer, Eric/0000-0003-0017-1937
NR 74
TC 3
Z9 3
U1 6
U2 20
PU ANNUAL REVIEWS
PI PALO ALTO
PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA
SN 1947-5454
BN 978-0-8243-5006-2
J9 ANNU REV CONDEN MA P
JI Annu. Rev. Condens. Matter Phys.
PY 2015
VL 6
BP 137
EP 153
DI 10.1146/annurev-conmatphys-031214-014508
PG 17
WC Physics, Condensed Matter
SC Physics
GA BC2IQ
UT WOS:000350979900007
ER

PT J
AU Hess, P
   Kinnison, D
   Tang, Q
AF Hess, P.
   Kinnison, D.
   Tang, Q.
TI Ensemble simulations of the role of the stratosphere in the attribution
   of northern extratropical tropospheric ozone variability
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID ATMOSPHERIC RESEARCH STATION; NINO SOUTHERN-OSCILLATION; LONG-TERM
   CHANGES; MACE-HEAD; SURFACE OZONE; INTERANNUAL VARIABILITY; SEASONAL
   VARIABILITY; MOZAIC PROGRAM; AIR-POLLUTION; CLIMATE
AB Despite the need to understand the impact of changes in emissions and climate on tropospheric ozone, the attribution of tropospheric interannual ozone variability to specific processes has proven difficult. Here, we analyze the stratospheric contribution to tropospheric ozone variability and trends from 1953 to 2005 in the Northern Hemisphere (NH) mid-latitudes using four ensemble simulations of the free running (FR) Whole Atmosphere Community Climate Model (WACCM). The simulations are externally forced with observed time-varying (1) sea-surface temperatures (SSTs), (2) greenhouse gases (GHGs), (3) ozone depleting substances (ODS), (4) quasi-biennial oscillation (QBO), (5) solar variability (SV) and (6) stratospheric sulfate surface area density (SAD). A detailed representation of stratospheric chemistry is simulated, including the ozone loss due to volcanic eruptions and polar stratospheric clouds. In the troposphere, ozone production is represented by CH4-NOx smog chemistry, where surface chemical emissions remain interannually constant. Despite the simplicity of its tropospheric chemistry, at many NH measurement locations, the interannual ozone variability in the FR WACCM simulations is significantly correlated with the measured interannual variability. This suggests the importance of the external forcing applied in these simulations in driving interannual ozone variability. The variability and trend in the simulated 1953-2005 tropospheric ozone from 30 to 90 degrees N at background surface measurement sites, 500 hPa measurement sites and in the area average are largely explained on interannual timescales by changes in the 30-90 degrees N area averaged flux of ozone across the 100 hPa surface and changes in tropospheric methane concentrations. The average sensitivity of tropospheric ozone to methane (percent change in ozone to a percent change in methane) from 30 to 90 degrees N is 0.17 at 500 hPa and 0.21 at the surface; the average sensitivity of tropospheric ozone to the 100 hPa ozone flux (percent change in ozone to a percent change in the ozone flux) from 30 to 90 degrees N is 0.19 at 500 hPa and 0.11 at the surface. The 30-90 degrees N simulated downward residual velocity at 100 hPa increased by 15% between 1953 and 2005. However, the impact of this on the 30-90 degrees N 100 hPa ozone flux is modulated by the long-term changes in stratospheric ozone. The ozone flux decreases from 1965 to 1990 due to stratospheric ozone depletion, but increases again by approximately 7% from 1990 to 2005. The first empirical orthogonal function of interannual ozone variability explains from 40% (at the surface) to over 80% (at 150 hPa) of the simulated ozone interannual variability from 30 to 90 degrees N. This identified mode of ozone variability shows strong stratosphere-troposphere coupling, demonstrating the importance of the stratosphere in an attribution of tropospheric ozone variability. The simulations, with no change in emissions, capture almost 50% of the measured ozone change during the 1990s at a variety of locations. This suggests that a large portion of the measured change is not due to changes in emissions, but can be traced to changes in large-scale modes of ozone variability. This emphasizes the difficulty in the attribution of ozone changes, and the importance of natural variability in understanding the trends and variability of ozone. We find little relation between the El Nino-Southern Oscillation (ENSO) index and large-scale tropospheric ozone variability over the long-term record.
C1 [Hess, P.] Cornell Univ, Dept Biol & Environm Engn, Ithaca, NY 14850 USA.
   [Kinnison, D.] Natl Ctr Atmospher Res, Boulder, CO 80307 USA.
   [Tang, Q.] Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hess, P (reprint author), Cornell Univ, Dept Biol & Environm Engn, Ithaca, NY 14850 USA.
EM pgh25@cornell.edu
RI Tang, Qi/C-1032-2011; Hess, Peter/M-3145-2015
OI Hess, Peter/0000-0003-2439-3796
FU NSF [1042787]; US Department of Energy (DOE), Office of Science, Office
   of Biological and Environmental Research by Lawrence Livermore National
   Laboratory [DE-AC52-07NA27344]; Atmospheric Radiation Measurement
   Program of the Office of Science at the US Department of Energy;
   National Science Foundation; US Department of Energy
FX The authors would like to thank the reviewers for their helpful
   comments. P. G. Hess would like to acknowledge NSF grant no. 1042787 for
   supporting this work. Work at LLNL was performed under the auspices of
   the US Department of Energy (DOE), Office of Science, Office of
   Biological and Environmental Research by Lawrence Livermore National
   Laboratory under contract DE-AC52-07NA27344 and supported by the
   Atmospheric Radiation Measurement Program of the Office of Science at
   the US Department of Energy. The CESM project is supported by the
   National Science Foundation and the US Department of Energy. The
   National Center for Atmospheric Research is operated by the University
   Corporation for Atmospheric Research under sponsorship of the National
   Science Foundation. We acknowledge the World Ozone and Ultraviolet
   Radiation Data Centre (WOUDC) for providing the ozonesonde data, the US
   National Park Service for providing Lassen NP ozone data, A. Volz-Thomas
   for the Arkona data, and D. Parrish for providing access to his surface
   composited ozone data sets.
NR 77
TC 7
Z9 7
U1 3
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 5
BP 2341
EP 2365
DI 10.5194/acp-15-2341-2015
PG 25
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CC7PE
UT WOS:000350559700007
ER

PT J
AU Hiranuma, N
   Augustin-Bauditz, S
   Bingemer, H
   Budke, C
   Curtius, J
   Danielczok, A
   Diehl, K
   Dreischmeier, K
   Ebert, M
   Frank, F
   Hoffmann, N
   Kandler, K
   Kiselev, A
   Koop, T
   Leisner, T
   Mohler, O
   Nillius, B
   Peckhaus, A
   Rose, D
   Weinbruch, S
   Wex, H
   Boose, Y
   DeMott, PJ
   Hader, JD
   Hill, TCJ
   Kanji, ZA
   Kulkarni, G
   Levin, EJT
   McCluskey, CS
   Murakami, M
   Murray, BJ
   Niedermeier, D
   Petters, MD
   O'Sullivan, D
   Saito, A
   Schill, GP
   Tajiri, T
   Tolbert, MA
   Welti, A
   Whale, TF
   Wright, TP
   Yamashita, K
AF Hiranuma, N.
   Augustin-Bauditz, S.
   Bingemer, H.
   Budke, C.
   Curtius, J.
   Danielczok, A.
   Diehl, K.
   Dreischmeier, K.
   Ebert, M.
   Frank, F.
   Hoffmann, N.
   Kandler, K.
   Kiselev, A.
   Koop, T.
   Leisner, T.
   Moehler, O.
   Nillius, B.
   Peckhaus, A.
   Rose, D.
   Weinbruch, S.
   Wex, H.
   Boose, Y.
   DeMott, P. J.
   Hader, J. D.
   Hill, T. C. J.
   Kanji, Z. A.
   Kulkarni, G.
   Levin, E. J. T.
   McCluskey, C. S.
   Murakami, M.
   Murray, B. J.
   Niedermeier, D.
   Petters, M. D.
   O'Sullivan, D.
   Saito, A.
   Schill, G. P.
   Tajiri, T.
   Tolbert, M. A.
   Welti, A.
   Whale, T. F.
   Wright, T. P.
   Yamashita, K.
TI A comprehensive laboratory study on the immersion freezing behavior of
   illite NX particles: a comparison of 17 ice nucleation measurement
   techniques
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID MINERAL DUST AEROSOL; FLOW DIFFUSION CHAMBER; KAOLINITE PARTICLES;
   DEPOSITION NUCLEATION; CRYSTAL NUCLEATION; HEMATITE PARTICLES; WATER
   DROPLETS; WIND-TUNNEL; NUCLEI; MODE
AB Immersion freezing is the most relevant heterogeneous ice nucleation mechanism through which ice crystals are formed in mixed-phase clouds. In recent years, an increasing number of laboratory experiments utilizing a variety of instruments have examined immersion freezing activity of atmospherically relevant ice-nucleating particles. However, an intercomparison of these laboratory results is a difficult task because investigators have used different ice nucleation (IN) measurement methods to produce these results. A remaining challenge is to explore the sensitivity and accuracy of these techniques and to understand how the IN results are potentially influenced or biased by experimental parameters associated with these techniques.
   Within the framework of INUIT (Ice Nuclei Research Unit), we distributed an illite-rich sample (illite NX) as a representative surrogate for atmospheric mineral dust particles to investigators to perform immersion freezing experiments using different IN measurement methods and to obtain IN data as a function of particle concentration, temperature (T), cooling rate and nucleation time. A total of 17 measurement methods were involved in the data intercomparison. Experiments with seven instruments started with the test sample pre-suspended in water before cooling, while 10 other instruments employed water vapor condensation onto dry-dispersed particles followed by immersion freezing. The resulting comprehensive immersion freezing data set was evaluated using the ice nucleation active surface-site density, n(s), to develop a representative n(s)(T) spectrum that spans a wide temperature range (-37 degrees C < T < -11 degrees C) and covers 9 orders of magnitude in n(s).
   In general, the 17 immersion freezing measurement techniques deviate, within a range of about 8 degrees C in terms of temperature, by 3 orders of magnitude with respect to n(s). In addition, we show evidence that the immersion freezing efficiency expressed in n(s) of illite NX particles is relatively independent of droplet size, particle mass in suspension, particle size and cooling rate during freezing. A strong temperature dependence and weak time and size dependence of the immersion freezing efficiency of illite-rich clay mineral particles enabled the n(s) parameterization solely as a function of temperature. We also characterized the n(s)(T) spectra and identified a section with a steep slope between -20 and -27 degrees C, where a large fraction of active sites of our test dust may trigger immersion freezing. This slope was followed by a region with a gentler slope at temperatures below -27 degrees C. While the agreement between different instruments was reasonable below similar to -27 degrees C, there seemed to be a different trend in the temperature-dependent ice nucleation activity from the suspension and dry-dispersed particle measurements for this mineral dust, in particular at higher temperatures. For instance, the ice nucleation activity expressed in n(s) was smaller for the average of the wet suspended samples and higher for the average of the dry-dispersed aerosol samples between about -27 and -18 degrees C. Only instruments making measurements with wet suspended samples were able to measure ice nucleation above -18 degrees C. A possible explanation for the deviation between -27 and -18 degrees C is discussed. Multiple exponential distribution fits in both linear and log space for both specific surface area-based n(s)(T) and geometric surface area-based n(s)(T) are provided. These new fits, constrained by using identical reference samples, will help to compare IN measurement methods that are not included in the present study and IN data from future IN instruments.
C1 [Hiranuma, N.; Hoffmann, N.; Kiselev, A.; Leisner, T.; Moehler, O.; Peckhaus, A.] Karlsruhe Inst Technol, Inst Meteorol & Climate Res Atmospher Aerosol Res, D-76021 Karlsruhe, Germany.
   [Augustin-Bauditz, S.; Wex, H.; Niedermeier, D.] Leibniz Inst Tropospher Res, Leipzig, Germany.
   [Bingemer, H.; Curtius, J.; Danielczok, A.; Frank, F.; Nillius, B.; Rose, D.] Goethe Univ Frankfurt, Inst Atmospher & Environm Sci, D-60054 Frankfurt, Germany.
   [Budke, C.; Dreischmeier, K.; Koop, T.] Univ Bielefeld, Fac Chem, Bielefeld, Germany.
   [Diehl, K.] Johannes Gutenberg Univ Mainz, Inst Atmospher Phys, D-55122 Mainz, Germany.
   [Ebert, M.; Kandler, K.; Weinbruch, S.] Tech Univ Darmstadt, Inst Appl Geosci, Darmstadt, Germany.
   [Boose, Y.; Kanji, Z. A.; Welti, A.] ETH, Inst Atmosphere & Climate Sci, Zurich, Switzerland.
   [DeMott, P. J.; Hill, T. C. J.; Levin, E. J. T.; McCluskey, C. S.] Colorado State Univ, Dept Atmospher Sci, Ft Collins, CO 80523 USA.
   [Hader, J. D.; Petters, M. D.; Wright, T. P.] N Carolina State Univ, Dept Marine Earth & Atmospher Sci, Raleigh, NC 27695 USA.
   [Kulkarni, G.] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA.
   [Murakami, M.; Saito, A.; Tajiri, T.; Yamashita, K.] Meteorol Res Inst, Tsukuba, Ibaraki 305, Japan.
   [Murray, B. J.; O'Sullivan, D.; Whale, T. F.] Univ Leeds, Sch Earth & Environm, Inst Climate & Atmospher Sci, Leeds, W Yorkshire, England.
   [Schill, G. P.; Tolbert, M. A.] Univ Colorado, Cooperat Inst Res Environm Sci, Boulder, CO 80309 USA.
   [Schill, G. P.; Tolbert, M. A.] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA.
RP Hiranuma, N (reprint author), Karlsruhe Inst Technol, Inst Meteorol & Climate Res Atmospher Aerosol Res, D-76021 Karlsruhe, Germany.
EM seong.moon@kit.edu
RI Curtius, Joachim/A-2681-2011; Kiselev, Alexei/A-3036-2013; Koop,
   Thomas/B-7861-2008; Murray, Benjamin/C-1219-2010; Levin,
   Ezra/F-5809-2010; Weinbruch, Stephan/E-6141-2014; Hiranuma,
   Naruki/D-3780-2014; DeMott, Paul/C-4389-2011; Schill,
   Gregory/J-4031-2015; Petters, Markus/D-2144-2009; O'Sullivan,
   Daniel/G-3884-2012; Mohler, Ottmar/J-9426-2012; Kandler,
   Konrad/C-3467-2014; Leisner, Thomas/A-2391-2013; 
OI Curtius, Joachim/0000-0003-3153-4630; Kiselev,
   Alexei/0000-0003-0136-2428; Koop, Thomas/0000-0002-7571-3684; Murray,
   Benjamin/0000-0002-8198-8131; Hiranuma, Naruki/0000-0001-7790-4807;
   DeMott, Paul/0000-0002-3719-1889; Schill, Gregory/0000-0002-4084-0317;
   Petters, Markus/0000-0002-4082-1693; O'Sullivan,
   Daniel/0000-0002-6884-8046; Kanji, Zamin/0000-0001-8610-3921
FU Deutsche Forschungsgemeinschaft (DFG) within Research Unit FOR 1525
   (INUIT) [BU 1432/4-1, DI 1539/1-1, KO2944/2-1, MO668/4-1, WE 4722/1-1];
   Deutsche Forschungsgemeinschaft; Open Access Publishing Fund of
   Karlsruhe Institute of Technology; Department of Energy (DOE)
   Atmospheric System Research Program; DOE [DE-AC05-76RLO 1830]; Swiss
   National Funds; NSF [AGS-1358495, AGS 1048536, AGS 1010851]; JSPS
   KAKENHI [23244095]; Natural Environment Research Council [NE/K004417/1,
   NE/I020059/1, NE/I013466/1, NE/I019057/1]; European Research Council
   [240449 - ICE]; Alexander von Humboldt-foundation, Germany
FX Part of this work is funded by Deutsche Forschungsgemeinschaft (DFG)
   under contracts BU 1432/4-1, DI 1539/1-1, KO2944/2-1, MO668/4-1 and WE
   4722/1-1 within Research Unit FOR 1525 (INUIT). The authors acknowledge
   partial financial support by Deutsche Forschungsgemeinschaft and Open
   Access Publishing Fund of Karlsruhe Institute of Technology. The authors
   gratefully acknowledge skillful and continuous support from their
   technical teams. G. Kulkarni acknowledges support from the Department of
   Energy (DOE) Atmospheric System Research Program and thanks J. Fast for
   useful discussion. Battelle Memorial Institute operates the Pacific
   Northwest National Laboratory for DOE under contract DE-AC05-76RLO 1830.
   Z. A. Kanji acknowledges funding from Swiss National Funds. P. J. DeMott
   and T. Hill were funded by NSF grant award number AGS-1358495. M. A.
   Tolbert and G. P. Schill were funded by NSF Grant AGS 1048536. The
   MRI-DCECC work was partly funded by JSPS KAKENHI Grant Numbers 23244095.
   T. P. Wright, J. D. Hader, and M. D. Petters were funded by NSF Grant
   AGS 1010851. B. J. Murray, D. O'Sullivan and T. F. Whale acknowledge the
   Natural Environment Research Council (NE/K004417/1; NE/I020059/1;
   NE/I013466/1; NE/I019057/1) and The European Research Council (240449 -
   ICE) for funding. D. Niedermeier acknowledges financial support from the
   Alexander von Humboldt-foundation, Germany.
NR 105
TC 37
Z9 37
U1 9
U2 65
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 5
BP 2489
EP 2518
DI 10.5194/acp-15-2489-2015
PG 30
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CC7PE
UT WOS:000350559700016
ER

PT J
AU Ahn, MH
   Han, D
   Won, HY
   Morris, V
AF Ahn, M. -H.
   Han, D.
   Won, H. Y.
   Morris, V.
TI A cloud detection algorithm using the downwelling infrared radiance
   measured by an infrared pyrometer of the ground-based microwave
   radiometer
SO ATMOSPHERIC MEASUREMENT TECHNIQUES
LA English
DT Article
ID SOUTHERN GREAT-PLAINS; LIQUID WATER PATH; RADIATION; VAPOR; TEMPERATURE;
   SKIES; CLEAR; SKY; RETRIEVAL; EQUATIONS
AB For better utilization of the ground-based microwave radiometer, it is important to detect the cloud presence in the measured data. Here, we introduce a simple and fast cloud detection algorithm by using the optical characteristics of the clouds in the infrared atmospheric window region. The new algorithm utilizes the brightness temperature (Tb) measured by an infrared radiometer installed on top of a microwave radiometer. The two-step algorithm consists of a spectral test followed by a temporal test. The measured Tb is first compared with a predicted clear-sky Tb obtained by an empirical formula as a function of surface air temperature and water vapor pressure. For the temporal test, the temporal variability of the measured Tb during one minute compares with a dynamic threshold value, representing the variability of clear-sky conditions. It is designated as cloudfree data only when both the spectral and temporal tests confirm cloud-free data. Overall, most of the thick and uniform clouds are successfully detected by the spectral test, while the broken and fast-varying clouds are detected by the temporal test. The algorithm is validated by comparison with the collocated ceilometer data for six months, from January to June 2013. The overall proportion of correctness is about 88.3% and the probability of detection is 90.8 %, which are comparable with or better than those of previous similar approaches. Two thirds of discrepancies occur when the new algorithm detects clouds while the ceilometer does not, resulting in different values of the probability of detection with different cloud-base altitude, 93.8, 90.3, and 82.8% for low, mid, and high clouds, respectively. Finally, due to the characteristics of the spectral range, the new algorithm is found to be insensitive to the presence of inversion layers.
C1 [Ahn, M. -H.; Han, D.; Won, H. Y.] Ewha Womans Univ, Dept Atmospher Sci & Engn, Seoul, South Korea.
   [Morris, V.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Ahn, MH (reprint author), Ewha Womans Univ, Dept Atmospher Sci & Engn, Ewha Yeodae Gil 52, Seoul, South Korea.
EM terryahn65@ewha.ac.kr
FU National Institute of Meteorological Research (NIMR) [NIMR-2012-B-1]
FX This work is supported by the "Development and application of technology
   for weather forecasting (NIMR-2012-B-1)" of the National Institute of
   Meteorological Research (NIMR). The authors are grateful to the KMA for
   providing the radiometer, ceilometer, and ground observation data.
NR 36
TC 2
Z9 2
U1 2
U2 7
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 2
BP 553
EP 566
DI 10.5194/amt-8-553-2015
PG 14
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CC7OR
UT WOS:000350558300003
ER

PT J
AU Lundquist, JK
   Churchfield, MJ
   Lee, S
   Clifton, A
AF Lundquist, J. K.
   Churchfield, M. J.
   Lee, S.
   Clifton, A.
TI Quantifying error of lidar and sodar Doppler beam swinging measurements
   of wind turbine wakes using computational fluid dynamics
SO ATMOSPHERIC MEASUREMENT TECHNIQUES
LA English
DT Article
ID COMPLEX TERRAIN; TURBULENCE; FLOW
AB Wind-profiling lidars are now regularly used in boundary-layer meteorology and in applications such as wind energy and air quality. Lidar wind profilers exploit the Doppler shift of laser light backscattered from particulates carried by the wind to measure a line-of-sight (LOS) velocity. The Doppler beam swinging (DBS) technique, used by many commercial systems, considers measurements of this LOS velocity in multiple radial directions in order to estimate horizontal and vertical winds. The method relies on the assumption of homogeneous flow across the region sampled by the beams. Using such a system in inhomogeneous flow, such as wind turbine wakes or complex terrain, will result in errors.
   To quantify the errors expected from such violation of the assumption of horizontal homogeneity, we simulate inhomogeneous flow in the atmospheric boundary layer, notably stably stratified flow past a wind turbine, with a mean wind speed of 6.5 m s(-1) at the turbine hub-height of 80 m. This slightly stable case results in 15 degrees of wind direction change across the turbine rotor disk. The resulting flow field is sampled in the same fashion that a lidar samples the atmosphere with the DBS approach, including the lidar range weighting function, enabling quantification of the error in the DBS observations. The observations from the instruments located upwind have small errors, which are ameliorated with time averaging. However, the downwind observations, particularly within the first two rotor diameters downwind from the wind turbine, suffer from errors due to the heterogeneity of the wind turbine wake. Errors in the stream-wise component of the flow approach 30% of the hub-height inflow wind speed close to the rotor disk. Errors in the cross-stream and vertical velocity components are also significant: cross-stream component errors are on the order of 15% of the hub-height inflow wind speed (1.0 m s(-1) /and errors in the vertical velocity measurement exceed the actual vertical velocity. By three rotor diameters downwind, DBS-based assessments of wake wind speed deficits based on the stream-wise velocity can be relied on even within the near wake within 1.0 m s(-1) (or 15% of the hub-height inflow wind speed), and the cross-stream velocity error is reduced to 8% while vertical velocity estimates are compromised. Measurements of inhomogeneous flow such as wind turbine wakes are susceptible to these errors, and interpretations of field observations should account for this uncertainty.
C1 [Lundquist, J. K.] Univ Colorado, Dept Atmospher & Ocean Sci, Boulder, CO 80309 USA.
   [Lundquist, J. K.; Churchfield, M. J.; Lee, S.; Clifton, A.] Natl Renewable Energy Lab, Golden, CO USA.
RP Lundquist, JK (reprint author), Univ Colorado, Dept Atmospher & Ocean Sci, Boulder, CO 80309 USA.
EM julie.lundquist@colorado.edu
OI Clifton, Andrew/0000-0001-9698-5083
FU US Department of Energy (DOE) [DE-AC36-08GO28308]; National Renewable
   Energy Laboratory; DOE Office of Energy Efficiency and Renewable Energy,
   Wind and Water Power Technologies Office; DOE's Office of Energy
   Efficiency and Renewable Energy
FX This work was supported by the US Department of Energy (DOE) under
   Contract No. DE-AC36-08GO28308 with the National Renewable Energy
   Laboratory. The DOE Office of Energy Efficiency and Renewable Energy,
   Wind and Water Power Technologies Office provided funding for the work.
   The authors express appreciation to Branko Kosovic, three anonymous
   reviewers, and Valerie Kumer for helpful comments on the manuscript. The
   simulations were performed using computational resources sponsored by
   DOE's Office of Energy Efficiency and Renewable Energy and located at
   the National Renewable Energy Laboratory.
NR 55
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Z9 13
U1 0
U2 14
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 2
BP 907
EP 920
DI 10.5194/amt-8-907-2015
PG 14
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CC7OR
UT WOS:000350558300026
ER

PT J
AU Murphy, LJ
   Robertson, KN
   Kemp, RA
   Tuononen, HM
   Clyburne, JAC
AF Murphy, Luke J.
   Robertson, Katherine N.
   Kemp, Richard A.
   Tuononen, Heikki M.
   Clyburne, Jason A. C.
TI Structurally simple complexes of CO2
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID FRUSTRATED LEWIS PAIRS; CARBON-DIOXIDE COMPLEX; N-HETEROCYCLIC CARBENES;
   ANION PHOTOELECTRON-SPECTROSCOPY; METAL-ORGANIC FRAMEWORK;
   CRYSTAL-STRUCTURES; IONIC LIQUIDS; X-RAY; COORDINATION CHEMISTRY;
   GAS-PHASE
AB The ability to bind CO2 through the formation of low-energy, easily-broken, bonds could prove invaluable in a variety of chemical contexts. For example, weak bonds to CO2 would greatly decrease the cost of the energy-intensive sorbent-regeneration step common to most carbon capture technologies. Furthermore, exploration of this field could lead to the discovery of novel CO2 chemistry. Reduction of complexed carbon dioxide might generate chemical feedstocks for the preparation of value-added products, particularly transportation fuels or fuel precursors. Implementation on a large scale could help to drastically reduce CO2 concentrations in the atmosphere. However, literature examples of weakly bonded complexes of CO2 are relatively few and true coordination complexes to a 'naked' CO2 fragment are nearly unheard of. In this review article, a variety of complexes of CO2 featuring diverse binding modes and reactivity will be examined. Topics covered include: (A) inclusion complexes of CO2 in porous materials. (B) Zwitterionic carbamates produced from the reaction of CO2 with polyamines. (C) Carbamate salts produced from reaction of CO2 with two equivalents of an amine. (D) Insertion products of CO2 into acid-base adducts (e.g., metal complexes). (E) Lewis acid-base activated CO2, such as frustrated Lewis pair complexes. (F) Simple base-CO2 adducts, wherein the base-CO2 bond is the only interaction formed. Complexes in the last category are of particular interest, and include imidazol-2-carboxylates (N-heterocyclic carbene adducts of CO2) as well as a few other examples that lie outside NHC chemistry.
C1 [Murphy, Luke J.; Robertson, Katherine N.; Clyburne, Jason A. C.] St Marys Univ, Dept Chem, Atlantic Ctr Green Chem, Halifax, NS B3H 3C3, Canada.
   [Kemp, Richard A.] Univ New Mexico, Dept Chem, Albuquerque, NM 87131 USA.
   [Kemp, Richard A.] Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87106 USA.
   [Tuononen, Heikki M.] Univ Jyvaskyla, Dept Chem, Ctr Neurosci, FI-40014 Jyvaskyla, Finland.
RP Clyburne, JAC (reprint author), St Marys Univ, Dept Chem, Atlantic Ctr Green Chem, Halifax, NS B3H 3C3, Canada.
EM jason.clyburne@smu.ca
FU Natural Sciences and Engineering Research Council of Canada; Academy of
   Finland; Canada Research Chairs Program, Canadian Foundation for
   Innovation; Nova Scotia Research and Innovation Trust Fund; Foundation
   for Research of Natural Resources in Finland; University of Jyvaskyla;
   EnCana Corporation (Deep Panuke Education & Training and Research &
   Development Fund); National Science Foundation [CHE12-13529]
FX We thank the Natural Sciences and Engineering Research Council of Canada
   (through the Discovery Grants Program to JACC) and the Academy of
   Finland (through its Research Fellowship to HMT). JACC acknowledges
   support from the Canada Research Chairs Program, the Canadian Foundation
   for Innovation and the Nova Scotia Research and Innovation Trust Fund.
   HMT acknowledges support from the Academy of Finland, the Foundation for
   Research of Natural Resources in Finland and the University of
   Jyvaskyla. This work was also supported, in part, by EnCana Corporation
   (Deep Panuke Education & Training and Research & Development Fund). RAK
   acknowledges support of the National Science Foundation (Grant
   CHE12-13529).
NR 171
TC 31
Z9 31
U1 9
U2 149
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 19
BP 3942
EP 3956
DI 10.1039/c4cc08510h
PG 15
WC Chemistry, Multidisciplinary
SC Chemistry
GA CC2ZB
UT WOS:000350212600001
PM 25601453
ER

PT J
AU Concepcion, JJ
   Zhong, DK
   Szalda, DJ
   Muckerman, JT
   Fujita, E
AF Concepcion, Javier J.
   Zhong, Diane K.
   Szalda, David J.
   Muckerman, James T.
   Fujita, Etsuko
TI Mechanism of water oxidation by [Ru(bda)(L)(2)]: the return of the "blue
   dimer"
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID BRIDGED RUTHENIUM DIMER; ELECTRON-TRANSFER; PHOTOSYSTEM-II; SINGLE-SITE;
   CATALYST; COMPLEXES
AB We describe here a combined solution-surface-DFT calculations study for complexes of the type [Ru(bda)(L)(2)] including X-ray structure of intermediates and their reactivity, as well as pH-dependent electro-chemistry and spectroelectrochemistry. These studies shed light on the mechanism of water oxidation by [Ru(bda)(L)(2)], revealing key features unavailable from solution studies with sacrificial oxidants.
C1 [Concepcion, Javier J.; Zhong, Diane K.; Muckerman, James T.; Fujita, Etsuko] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA.
   [Szalda, David J.] CUNY Bernard M Baruch Coll, Dept Nat Sci, New York, NY 10010 USA.
RP Concepcion, JJ (reprint author), Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA.
EM jconcepc@bnl.gov
FU U.S. Department of Energy, Office of Science, Division of Chemical
   Sciences, Geosciences, & Biosciences, Office of Basic Energy Sciences
   [DE-AC02-98CH10886]
FX This work was carried out at Brookhaven National Laboratory and
   supported by the U.S. Department of Energy, Office of Science, Division
   of Chemical Sciences, Geosciences, & Biosciences, Office of Basic Energy
   Sciences under contract DE-AC02-98CH10886.
NR 22
TC 15
Z9 15
U1 7
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 19
BP 4105
EP 4108
DI 10.1039/c4cc07968j
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CC2ZB
UT WOS:000350212600037
PM 25670391
ER

PT J
AU Barrios, LA
   Salinas-Uber, J
   Roubeau, O
   Teat, SJ
   Aromi, G
AF Barrios, L. A.
   Salinas-Uber, J.
   Roubeau, O.
   Teat, S. J.
   Aromi, G.
TI Molecular self-recognition: a chiral [Mn(II)(6)] wheel via
   donor-acceptor pi center dot center dot center dot pi contacts and
   H-bonds
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID SUPRAMOLECULAR CYLINDERS; COORDINATION CAGES; COMPLEXES; LIGAND; STATE;
   TRANSFORMATION; NAPHTHALENE; STACKING; NUCLEAR; METAL
AB A multinucleating ligand capable of establishing different types of intermolecular interactions, when combined with acetate groups leads to the assembly of a chiral [Mn(II)(3)] cluster poised for a process of self-recognition through a combination of perfectly complementary weak forces.
C1 [Barrios, L. A.; Salinas-Uber, J.; Aromi, G.] Univ Barcelona, Dept Quim Inorgan, E-08028 Barcelona, Spain.
   [Roubeau, O.] CSIC, Inst Ciencia Mat Aragon, E-50009 Zaragoza, Spain.
   [Roubeau, O.] Univ Zaragoza, E-50009 Zaragoza, Spain.
   [Teat, S. J.] Berkeley Lab, Adv Light Source, Berkeley, CA 94720 USA.
RP Aromi, G (reprint author), Univ Barcelona, Dept Quim Inorgan, Diagonal 645, E-08028 Barcelona, Spain.
RI Aromi, Guillem/I-2483-2015; Roubeau, Olivier/A-6839-2010; BARRIOS
   MORENO, LEONI ALEJANDRA/E-5413-2017
OI Aromi, Guillem/0000-0002-0997-9484; Roubeau,
   Olivier/0000-0003-2095-5843; BARRIOS MORENO, LEONI
   ALEJANDRA/0000-0001-7075-9950
FU ERC [258060 FuncMolQIP]; Spanish MICINN [MAT2011-24284]; Office of
   Science, Office of Basic Energy Sciences of the U.S. Department of
   Energy [DE-AC02-05CH11231]
FX GA thanks the Generalitat de Catalunya for the prize ICREA Academia 2008
   and 2013, for excellence in research and the ERC for a Starting Grant
   (258060 FuncMolQIP). The authors thank the Spanish MICINN for funding
   through MAT2011-24284 (OR), the ERC for a Predoctoral Fellowship (JSU)
   and a Postdoctoral contract (LAB) under Grant 258060 FuncMolQIP. 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 24
TC 0
Z9 0
U1 1
U2 14
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1359-7345
EI 1364-548X
J9 CHEM COMMUN
JI Chem. Commun.
PY 2015
VL 51
IS 22
BP 4631
EP 4634
DI 10.1039/c5cc00142k
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CC6OX
UT WOS:000350486300020
PM 25690703
ER

PT J
AU Liu, HD
   Xu, J
   Ma, CZ
   Meng, YS
AF Liu, Haodong
   Xu, Jing
   Ma, Chuze
   Meng, Ying Shirley
TI A new O3-type layered oxide cathode with high energy/power density for
   rechargeable Na batteries
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID SODIUM-ION BATTERIES; X LESS-THAN; HIGH-CAPACITY CATHODE; POSITIVE
   ELECTRODE; LITHIUM BATTERIES; LI-BATTERIES; STABILITY; P2-TYPE; MN;
   NA4FE3(PO4)(2)(P2O7)
AB A new O3-Na0.78Li0.18Ni0.25Mn0.583Ow is prepared as the cathode material for Na-ion batteries, delivering exceptionally high energy density and superior rate performance. The single-slope voltage profile and ex situ synchrotron X-ray diffraction data demonstrate that no phase transformation happens through a wide range of sodium concentrations (up to 0.8 Na removed). Ni2+/Ni4+ is suggested to be the main redox center. Further optimization could be realized by tuning the combination and the ratio of transition metals.
C1 [Liu, Haodong; Xu, Jing; Ma, Chuze; Meng, Ying Shirley] Univ Calif San Diego, Dept NanoEngn, La Jolla, CA 92093 USA.
   [Xu, Jing] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
RP Meng, YS (reprint author), Univ Calif San Diego, Dept NanoEngn, 9500 Gilman Dr, La Jolla, CA 92093 USA.
EM shirleymeng@ucsd.edu
FU Northeastern Center for Chemical Energy Storage, an Energy Frontier
   Research Center - U.S. Department of Energy, Office of Basic Energy
   Sciences [DE-SC0012583]; China Scholarship Council [2011631005]
FX Haodong Liu and Jing Xu equally contributed to this work. The authors
   are grateful for the financial support from the Northeastern Center for
   Chemical Energy Storage, an Energy Frontier Research Center funded by
   the U.S. Department of Energy, Office of Basic Energy Sciences, with
   Award Number DE-SC0012583. H. Liu acknowledges the financial support
   from China Scholarship Council under Award Number 2011631005. The
   authors appreciate the kind assistance from Dr Baihua Qu for anode
   SnS<INF>2</INF>/rGO synthesis at National University of Singapore (NUS).
   The XAS and SXRD were collected on 20-BM-B and 11-BM respectively at
   Advanced Photon Source in Argonne National Laboratory.
NR 44
TC 18
Z9 18
U1 8
U2 156
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 22
BP 4693
EP 4696
DI 10.1039/c4cc09760b
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CC6OX
UT WOS:000350486300036
PM 25692397
ER

PT J
AU Karan, NS
   Keller, AM
   Sampat, S
   Roslyak, O
   Arefin, A
   Hanson, CJ
   Casson, JL
   Desireddy, A
   Ghosh, Y
   Piryatinski, A
   Iyer, R
   Htoon, H
   Malko, AV
   Hollingsworth, JA
AF Karan, Niladri S.
   Keller, Aaron M.
   Sampat, Siddharth
   Roslyak, Oleksiy
   Arefin, Ayesha
   Hanson, Christina J.
   Casson, Joanna L.
   Desireddy, Anil
   Ghosh, Yagnaseni
   Piryatinski, Andrei
   Iyer, Rashi
   Htoon, Han
   Malko, Anton V.
   Hollingsworth, Jennifer A.
TI Plasmonic giant quantum dots: hybrid nanostructures for truly
   simultaneous optical imaging, photothermal effect and thermometry
SO CHEMICAL SCIENCE
LA English
DT Article
ID SUPPRESSED BLINKING; GOLD NANOPARTICLES; SHELL THICKNESS; NANOSHELLS;
   TEMPERATURE; GROWTH; PHOTOLUMINESCENCE; RESONANCES; MECHANISM; CANCER
AB Hybrid semiconductor-metal nanoscale constructs are of both fundamental and practical interest. Semiconductor nanocrystals are active emitters of photons when stimulated optically, while the interaction of light with nanosized metal objects results in scattering and ohmic damping due to absorption. In a combined structure, the properties of both components can be realized together. At the same time, metal-semiconductor coupling may intervene to modify absorption and/or emission processes taking place in the semiconductor, resulting in a range of effects from photoluminescence quenching to enhancement. We show here that photostable 'giant' quantum dots when placed at the center of an ultrathin gold shell retain their key optical property of bright and blinking-free photoluminescence, while the metal shell imparts efficient photothermal transduction. The latter is despite the highly compact total particle size (40-60 nm "inorganic" diameter and <100 nm hydrodynamic diameter) and the very thin nature of the optically transparent Au shell. Importantly, the sensitivity of the quantum dot emission to local temperature provides a novel internal thermometer for recording temperature during infrared irradiation-induced photothermal heating.
C1 [Karan, Niladri S.; Keller, Aaron M.; Hanson, Christina J.; Desireddy, Anil; Ghosh, Yagnaseni; Htoon, Han; Hollingsworth, Jennifer A.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA.
   [Sampat, Siddharth; Malko, Anton V.] Univ Texas Dallas, Dept Phys, Richardson, TX 75080 USA.
   [Roslyak, Oleksiy] Fordham Univ, Dept Phys, Bronx, NY 10458 USA.
   [Arefin, Ayesha; Iyer, Rashi] Los Alamos Natl Lab, Def Syst & Anal Div, Syst Anal & Surveillance, Los Alamos, NM 87545 USA.
   [Casson, Joanna L.] Los Alamos Natl Lab, Div Chem, Phys Chem & Appl Spect, Los Alamos, NM 87545 USA.
   [Piryatinski, Andrei] Los Alamos Natl Lab, Div Theoret, Phys Condensed Matter & Complex Syst, Los Alamos, NM 87545 USA.
RP Hollingsworth, JA (reprint author), Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Mat Phys & Applicat Div, POB 1663, Los Alamos, NM 87545 USA.
EM jenn@lanl.gov
RI Piryatinski, Andrei/B-5543-2009; 
OI Htoon, Han/0000-0003-3696-2896
FU Division of Materials Science and Engineering (MSE), Office of Basic
   Energy Sciences (OBES), Office of Science (OS), U.S. Department of
   Energy (DOE) [2009LANL1096]; OBES, OS, DOE [DE-SC0010697]; Los Alamos
   National Laboratory (LANL) Directed Research and Development (LDRD)
   funds; LANL Center for Integrated Nanotechnologies (CINT) postdoctoral
   funding; OBES, OS, DOE MSE Biomolecular Materials Program; National
   Nuclear Security Administration of the U.S. Department of Energy
   [DE-AC52-06NA25396]
FX For this effort, J.A.H., H.H., J.L.C and C.J.H. were supported by a
   Single Investigator Small Group Research Grant (2009LANL1096), Division
   of Materials Science and Engineering (MSE), Office of Basic Energy
   Sciences (OBES), Office of Science (OS), U.S. Department of Energy
   (DOE). A.V.M. and S.S were supported by grant DE-SC0010697, OBES, OS,
   DOE. N.S.K., A. A., Y.G. and R.I. were supported by Los Alamos National
   Laboratory (LANL) Directed Research and Development (LDRD) funds. A.M.K.
   and O.R. were supported by LANL Center for Integrated Nanotechnologies
   (CINT) postdoctoral funding. A.D. was supported by the OBES, OS, DOE MSE
   Biomolecular Materials Program. This work was performed in large part at
   CINT, a DOE, OBES Nanoscale Science Research Center and User Facility.
   Los Alamos National Laboratory, an affirmative action equal opportunity
   employer, is operated by Los Alamos National Security, LLC, for the
   National Nuclear Security Administration of the U.S. Department of
   Energy under contract DE-AC52-06NA25396. We acknowledge the technical
   assistance from Piyush Bajaj in execution of the cell exposure
   experiments and analysis. We thank James Werner for instrumentation
   resources, helpful discussion regarding experimental design, and
   assistance in setting up the near-infrared irradiation with simultaneous
   photoluminescence imaging.
NR 49
TC 10
Z9 10
U1 3
U2 42
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 4
BP 2224
EP 2236
DI 10.1039/c5sc00020c
PG 13
WC Chemistry, Multidisciplinary
SC Chemistry
GA CD9IW
UT WOS:000351412800012
ER

PT J
AU Katz, MJ
   Moon, SY
   Mondloch, JE
   Beyzavi, MH
   Stephenson, CJ
   Hupp, JT
   Farha, OK
AF Katz, Michael J.
   Moon, Su-Young
   Mondloch, Joseph E.
   Beyzavi, M. Hassan
   Stephenson, Casey J.
   Hupp, Joseph T.
   Farha, Omar K.
TI Exploiting parameter space in MOFs: a 20-fold enhancement of
   phosphate-ester hydrolysis with UiO-66-NH2
SO CHEMICAL SCIENCE
LA English
DT Article
ID METAL-ORGANIC FRAMEWORKS; BIMETALLIC TETRABENZIMIDAZOLE COMPLEXES;
   BACTERIAL PHOSPHOTRIESTERASE; CATALYTIC DECOMPOSITION;
   REACTION-MECHANISM; ARYL PHOSPHATE; METHANOLYSIS; DEGRADATION;
   PHOSPHORUS; STABILITY
AB The hydrolysis of nerve agents is of primary concern due to the severe toxicity of these agents. Using a MOF-based catalyst (UiO-66), we have previously demonstrated that the hydrolysis can occur with relatively fast half-lives of 50 minutes. However, these rates are still prohibitively slow to be efficiently utilized for some practical applications (e.g., decontamination wipes used to clean exposed clothing/skin/vehicles). We thus turned our attention to derivatives of UiO-66 in order to probe the importance of functional groups on the hydrolysis rate. Three UiO-66 derivatives were explored; UiO-66-NO2 and UiO-66-(OH)(2) showed little to no change in hydrolysis rate. However, UiO-66-NH2 showed a 20 fold increase in hydrolysis rate over the parent UiO-66 MOF. Half-lives of 1 minute were observed with this MOF. In order to probe the role of the amino moiety, we turned our attention to UiO-67, UiO-67-NMe2 and UiO-67-NH2. In these MOFs, the amino moiety is in close proximity to the zirconium node. We observed that UiO-67-NH2 is a faster catalyst than UiO-67 and UiO-67-NMe2. We conclude that the role of the amino moiety is to act as a proton-transfer agent during the catalytic cycle and not to hydrogen bond or to form a phosphorane intermediate.
C1 [Katz, Michael J.; Moon, Su-Young; Mondloch, Joseph E.; Beyzavi, M. Hassan; Stephenson, Casey J.; Hupp, Joseph T.; Farha, Omar K.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA.
   [Hupp, Joseph T.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
   [Farha, Omar K.] King Abdulaziz Univ, Fac Sci, Dept Chem, Jeddah 21413, Saudi Arabia.
RP Hupp, JT (reprint author), Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA.
EM j-hupp@northwestern.edu; o-farha@northwestern.edu
RI Faculty of, Sciences, KAU/E-7305-2017; 
OI Katz, Michael/0000-0002-7744-3956
FU DTRA [HDTRA-1-10-0023]
FX O.K.F. and J.T.H. gratefully acknowledges DTRA for financial support
   (grant HDTRA-1-10-0023). The authors would like to thank Nicolaas
   Vermeulen for his assistance in the purification of methy-paraoxon.
NR 71
TC 34
Z9 35
U1 41
U2 169
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 4
BP 2286
EP 2291
DI 10.1039/c4sc03613a
PG 6
WC Chemistry, Multidisciplinary
SC Chemistry
GA CD9IW
UT WOS:000351412800017
ER

PT J
AU Kwant, RL
   Jaffe, J
   Palmere, PJ
   Francis, MB
AF Kwant, Richard L.
   Jaffe, Jake
   Palmere, Peter J.
   Francis, Matthew B.
TI Controlled levels of protein modification through a
   chromatography-mediated bioconjugation
SO CHEMICAL SCIENCE
LA English
DT Article
ID ANTIBODY DRUG CONJUGATE; AFFINITY-CHROMATOGRAPHY; LIVING CELLS;
   AMINOPHENOLS; SYSTEM; IDENTIFICATION; PURIFICATION; ANILINES; AGAROSE;
   DNA
AB Synthetically modified proteins are increasingly finding applications as well-defined scaffolds for materials. In practice it remains difficult to construct bioconjugates with precise levels of modification because of the limited number of repeated functional groups on proteins. This article describes a method to control the level of protein modification in cases where there exist multiple potential modification sites. A protein is first tagged with a handle using any of a variety of modification chemistries. This handle is used to isolate proteins with a particular number of modifications via affinity chromatography, and then the handle is elaborated with a desired moiety using an oxidative coupling reaction. This method results in a sample of protein with a well-defined number of modifications, and we find it particularly applicable to systems like protein homomultimers in which there is no way to discern between chemically identical subunits. We demonstrate the use of this method in the construction of a protein-templated light-harvesting mimic, a type of system which has historically been difficult to make in a well-defined manner.
C1 [Kwant, Richard L.; Jaffe, Jake; Palmere, Peter J.; Francis, Matthew B.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
   [Francis, Matthew B.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Francis, MB (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
EM mbfrancis@berkeley.edu
FU Office of Science, Chemical Sciences, Geosciences, and Biosciences
   Division, of the U.S. Department of Energy [DEAC02-05CH11231];
   Department of Defense (DoD) through the National Defense Science &
   Engineering Graduate Fellowship (NDSEG) Program
FX The development of the beta-cyclodextrin-based chromatography technique
   was supported by the Energy Biosciences Institute at UC Berkeley. Our
   studies of protein-templated light harvesting systems were generously
   supported by the Director, Office of Science, Chemical Sciences,
   Geosciences, and Biosciences Division, of the U.S. Department of Energy
   under Contract no. DEAC02-05CH11231. R.L.K. was supported by the
   Department of Defense (DoD) through the National Defense Science &
   Engineering Graduate Fellowship (NDSEG) Program.
NR 29
TC 1
Z9 1
U1 1
U2 18
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 4
BP 2596
EP 2601
DI 10.1039/c4sc03790a
PG 6
WC Chemistry, Multidisciplinary
SC Chemistry
GA CD9IW
UT WOS:000351412800057
ER

PT J
AU Luthi, MP
   Ryser, C
   Andrews, LC
   Catania, GA
   Funk, M
   Hawley, RL
   Hoffman, MJ
   Neumann, TA
AF Luethi, M. P.
   Ryser, C.
   Andrews, L. C.
   Catania, G. A.
   Funk, M.
   Hawley, R. L.
   Hoffman, M. J.
   Neumann, T. A.
TI Heat sources within the Greenland Ice Sheet: dissipation, temperate
   paleo-firn and cryo-hydrologic warming
SO CRYOSPHERE
LA English
DT Article
ID ABLATION ZONE; WEST GREENLAND; FAST-FLOW; JAKOBSHAVNS-ISBRAE; DARK
   REGION; MECHANISMS; DEFORMATION; BOREHOLES; MOTION; LEVEL
AB Ice temperature profiles from the Greenland Ice Sheet contain information on the deformation history, past climates and recent warming. We present full-depth temperature profiles from two drill sites on a flow line passing through Swiss Camp, West Greenland. Numerical modeling reveals that ice temperatures are considerably higher than would be expected from heat diffusion and dissipation alone. The possible causes for this extra heat are evaluated using a Lagrangian heat flow model. The model results reveal that the observations can be explained with a combination of different processes: enhanced dissipation (strain heating) in ice-age ice, temperate paleo-firn, and cryo-hydrologic warming in deep crevasses.
C1 [Luethi, M. P.; Ryser, C.; Funk, M.] ETH, Versuchsanstalt Wasserbau Hydrol & Glaziol VAW, CH-8093 Zurich, Switzerland.
   [Andrews, L. C.; Catania, G. A.] Univ Texas Austin, Inst Geophys, Austin, TX 78758 USA.
   [Andrews, L. C.; Catania, G. A.] Univ Texas Austin, Dept Geol Sci, Austin, TX 78758 USA.
   [Hawley, R. L.] Dartmouth Coll, Dept Earth Sci, Hanover, NH 03755 USA.
   [Hoffman, M. J.] Los Alamos Natl Lab, Fluid Dynam & Solid Mech Grp, Los Alamos, NM 87545 USA.
   [Neumann, T. A.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20770 USA.
RP Luthi, MP (reprint author), ETH, Versuchsanstalt Wasserbau Hydrol & Glaziol VAW, CH-8093 Zurich, Switzerland.
EM martin.luethi@geo.uzh.ch
RI Catania, Ginny/B-9787-2008; Neumann, Thomas/D-5264-2012; Andrews,
   Lauren/D-8274-2017; 
OI Andrews, Lauren/0000-0003-3727-4737; Luthi, Martin
   Peter/0000-0003-4419-8496
FU Swiss National Science Foundation [200021_127197]; US-NSF [OPP 0908156,
   OPP 0909454, ANT-0424589]; NASA within the US Department of Energy
   Office of Science
FX This project was supported by Swiss National Science Foundation Grant
   200021_127197, US-NSF Grants OPP 0908156, OPP 0909454 and ANT-0424589
   (to CReSIS), NASA Cryospheric Sciences, and Climate Modeling Programs
   within the US Department of Energy Office of Science. Logistical support
   was provided by CH2MHill Polar Services.
NR 37
TC 10
Z9 10
U1 4
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 1
BP 245
EP 253
DI 10.5194/tc-9-245-2015
PG 9
WC Geography, Physical; Geosciences, Multidisciplinary
SC Physical Geography; Geology
GA CC7NR
UT WOS:000350555400018
ER

PT J
AU Mittal, A
   Vinzant, TB
   Brunecky, R
   Black, SK
   Pilath, HM
   Himmel, ME
   Johnson, DK
AF Mittal, Ashutosh
   Vinzant, Todd B.
   Brunecky, Roman
   Black, Stuart K.
   Pilath, Heidi M.
   Himmel, Michael E.
   Johnson, David K.
TI Investigation of the role of lignin in biphasic xylan hydrolysis during
   dilute acid and organosolv pretreatment of corn stover
SO GREEN CHEMISTRY
LA English
DT Article
ID MAIZE CELL-WALLS; ENZYMATIC-HYDROLYSIS; HEMICELLULOSE HYDROLYSIS;
   LIGNOCELLULOSIC BIOMASS; REACTION-KINETICS; SUGAR MAPLE; WOOD;
   AUTOHYDROLYSIS; CELLULOSE; ETHANOL
AB One of the key objectives of biomass pretreatment is to maximize the xylose yield. However, the kinetics of xylan hydrolysis appear to be governed by two parallel first-order reactions with one reaction much faster than the other, thereby limiting both the rate and extent of xylan hydrolysis. Here, we investigate the influence of lignin on xylan hydrolysis kinetics during dilute acid pretreatment of corn stover rind (CSR) by modifying either the substrate or the pretreatment conditions. Dilute acid pretreatment was conducted to test the hypothesis that association of a fraction of the xylan with lignin causes this fraction to hydrolyze at a slower rate resulting in biphasic kinetics. In addition, CSR was pretreated under organosolv (OS) conditions, where xylan and lignin were solubilized simultaneously, to decouple the hydrolysis of xylan from the lignin redistribution process that occurs during dilute acid pretreatment. Dilute acid pretreatment of CSR delignified under mild conditions still exhibited biphasic kinetics, although the fraction of slow hydrolyzing xylan decreased and the rate of fast hydrolyzing xylan increased by 60% resulting in achieving more than 95% total xylose yield. Pretreatment of CSR under OS conditions also appeared to exhibit biphasic xylan hydrolysis kinetics. Unexpectedly, the solubilization of xylan and lignin appeared to occur at similar rates. The increases in the rate and fraction of fast hydrolyzing xylan observed by removing the majority of the lignin support the hypothesis that the slow hydrolyzing xylan is a result of its association with lignin. To further investigate the role of lignin in xylan hydrolysis, the raw and pretreated CSR samples were labeled with a monoclonal antibody (containing a fluorescent dye) that binds xylan specifically so that the location of xylan in the cell wall could be imaged by confocal laser scanning microscopy (CLM). CLM of the pretreated delignified samples showed a similar, intense signal pattern as exhibited by the raw and pretreated control, indicating that the majority of the remaining xylan was located at both cytosolic and middle lamellar cell wall edges. OS pretreated CSR did, however, show a diminution in signal intensity at cell wall edges compared to CSR pretreated under standard dilute acid conditions.
C1 [Mittal, Ashutosh; Vinzant, Todd B.; Brunecky, Roman; Himmel, Michael E.; Johnson, David K.] Natl Renewable Energy Lab, Biosci Ctr, Golden, CO 80401 USA.
   [Black, Stuart K.; Pilath, Heidi M.] Natl Renewable Energy Lab, Natl Bioenergy Ctr, Golden, CO 80401 USA.
RP Mittal, A (reprint author), Natl Renewable Energy Lab, Biosci Ctr, 15013 Denver W Pkwy, Golden, CO 80401 USA.
EM ashutosh.mittal@nrel.gov
FU U.S. Department of Energy (DOE) [DE-AC36-08GO28308]; DOE Office of
   Energy Efficiency and Renewable Energy, Bioenergy Technologies Office
   (BETO)
FX This work was supported by the U.S. Department of Energy (DOE) under
   Contract No. DE-AC36-08GO28308. Funding for the work was provided by the
   DOE Office of Energy Efficiency and Renewable Energy, Bioenergy
   Technologies Office (BETO).
NR 43
TC 3
Z9 3
U1 8
U2 33
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 3
BP 1546
EP 1558
DI 10.1039/c4gc02258k
PG 13
WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY
SC Chemistry; Science & Technology - Other Topics
GA CD4YC
UT WOS:000351091300025
ER

PT J
AU George, A
   Brandt, A
   Tran, K
   Zahari, SMSNS
   Klein-Marcuschamer, D
   Sun, N
   Sathitsuksanoh, N
   Shi, J
   Stavila, V
   Parthasarathi, R
   Singh, S
   Holmes, BM
   Welton, T
   Simmons, BA
   Hallett, JP
AF George, Anthe
   Brandt, Agnieszka
   Tran, Kim
   Zahari, Shahrul M. S. Nizan S.
   Klein-Marcuschamer, Daniel
   Sun, Ning
   Sathitsuksanoh, Noppadon
   Shi, Jian
   Stavila, Vitalie
   Parthasarathi, Ramakrishnan
   Singh, Seema
   Holmes, Bradley M.
   Welton, Tom
   Simmons, Blake A.
   Hallett, Jason P.
TI Design of low-cost ionic liquids for lignocellulosic biomass
   pretreatment
SO GREEN CHEMISTRY
LA English
DT Article
ID PSEUDO-LIGNIN; CORN STOVER; DILUTE-ACID; DECONSTRUCTION; SWITCHGRASS;
   AFEX(TM)
AB The cost of ionic liquids (ILs) is one of the main impediments to IL utilization in the cellulosic biorefinery, especially in the pretreatment step. In this study, a number of ionic liquids were synthesized with the goal of optimizing solvent cost and stability whilst demonstrating promising processing potential. To achieve this, inexpensive feedstocks such as sulfuric acid and simple amines were combined into a range of protic ionic liquids containing the hydrogen sulfate [HSO4](-) anion. The performance of these ionic liquids was compared to a benchmark system containing the IL 1-ethyl-3-methylimidazolium acetate [C(2)C(1)im][OAc]. The highest saccharification yields were observed for the triethylammonium hydrogen sulfate IL, which was 75% as effective as the benchmark system. Techno-economic modeling revealed that this promising and yet to be optimized yield was achieved at a fraction of the processing cost. This study demonstrates that some ILs can compete with the cheapest pretreatment chemicals, such as ammonia, in terms of effectiveness and process cost, removing IL cost as a barrier to the economic viability of IL-based biorefineries.
C1 [George, Anthe; Tran, Kim; Klein-Marcuschamer, Daniel; Sun, Ning; Sathitsuksanoh, Noppadon; Shi, Jian; Stavila, Vitalie; Parthasarathi, Ramakrishnan; Singh, Seema; Holmes, Bradley M.; Simmons, Blake A.] Joint BioEnergy Inst, Emeryville, CA 94608 USA.
   [Brandt, Agnieszka; Zahari, Shahrul M. S. Nizan S.; Hallett, Jason P.] Univ London Imperial Coll Sci Technol & Med, Dept Chem Engn, London SW7 2AZ, England.
   [Zahari, Shahrul M. S. Nizan S.; Welton, Tom] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AY, England.
RP George, A (reprint author), Joint BioEnergy Inst, Emeryville, CA 94608 USA.
EM j.hallett@imperial.ac.uk
RI Hallett, Jason/A-3281-2012; Brandt, Agnieszka/H-5966-2011; 
OI Hallett, Jason/0000-0003-3431-2371; Brandt,
   Agnieszka/0000-0002-5805-0233; Simmons, Blake/0000-0002-1332-1810
FU Office of Science, Office of Biological and Environmental Research, of
   the U.S. Department of Energy [DE-AC02-05CH11231]
FX This work conducted by the Joint BioEnergy Institute was supported by
   the Office of Science, Office of Biological and Environmental Research,
   of the U.S. Department of Energy under Contract no. DE-AC02-05CH11231.
NR 29
TC 49
Z9 50
U1 22
U2 109
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 3
BP 1728
EP 1734
DI 10.1039/c4gc01208a
PG 7
WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY
SC Chemistry; Science & Technology - Other Topics
GA CD4YC
UT WOS:000351091300046
ER

PT J
AU Stephenson, KE
   Neubauer, GH
   Reimer, U
   Pawlowski, N
   Knaute, T
   Zervveck, J
   Korber, BT
   Barouch, DH
AF Stephenson, Kathryn E.
   Neubauer, George H.
   Reimer, Ulf
   Pawlowski, Nikolaus
   Knaute, Tobias
   Zervveck, Johannes
   Korber, Bette T.
   Barouch, Dan H.
TI Quantification of the epitope diversity of HIV-1-specific binding
   antibodies by peptide microarrays for global HIV-1 vaccine development
SO JOURNAL OF IMMUNOLOGICAL METHODS
LA English
DT Article
DE HIV; Peptide microarray; Diversity; Antibody; Vaccine
ID HUMAN-IMMUNODEFICIENCY-VIRUS; B-CELL RESPONSES; RHESUS-MONKEYS; IGG
   ANTIBODIES; INFECTION; BREADTH; CHALLENGES; SIGNATURES; EFFICACY;
   IMMUNITY
AB An effective vaccine against human immunodeficiency virus type 1 (HIV-1) will have to provide protection against a vast array of different HIV-1 strains. Current methods to measure HIV-1-specific binding antibodies following immunization typically focus on determining the magnitude of antibody responses, but the epitope diversity of antibody responses has remained largely unexplored. Here we describe the development of a global HIV-1 peptide microarray that contains 6564 peptides from across the HIV-1 proteome and covers the majority of HIV-1 sequences in the Los Alamos National Laboratory global HIV-1 sequence database. Using this microarray, we quantified the magnitude, breadth, and depth of IgG binding to linear HIV-1 sequences in HIV-1-infected humans and HIV-1-vaccinated humans, rhesus monkeys and guinea pigs. The microarray measured potentially important differences in antibody epitope diversity, particularly regarding the depth of epitope variants recognized at each binding site. Our data suggest that the global HIV-1 peptide microarray may be a useful tool for both preclinical and clinical HIV-1 research. (C) 2014 The Authors. Published by Elsevier B.V.
C1 [Stephenson, Kathryn E.; Neubauer, George H.; Barouch, Dan H.] Beth Israel Deaconess Med Ctr, Ctr Virol & Vaccine Res, Boston, MA 02215 USA.
   [Reimer, Ulf; Pawlowski, Nikolaus; Knaute, Tobias; Zervveck, Johannes] JPT Peptide Technol, Berlin, Germany.
   [Korber, Bette T.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM USA.
   [Barouch, Dan H.] Ragon Inst MGH MIT & Harvard, Boston, MA USA.
RP Barouch, DH (reprint author), Beth Israel Deaconess Med Ctr, Ctr Virol & Vaccine Res, 330 Brookline Ave,E CLS-1047, Boston, MA 02215 USA.
EM dbarouch@bidmc.harvard.edu
FU National Institutes of Health [AI060354, AI078526, AI084794, AI095985,
   AI096040]; Bill and Melinda Gates Foundation [OPP 1033091, OPP1040741];
   Ragon Institute of MGH, MIT, and Harvard
FX This research was supported by the National Institutes of Health
   (AI060354 to K.E.S.; AI078526, AI084794, AI095985, and AI096040 to
   D.H.B.), the Bill and Melinda Gates Foundation (OPP 1033091, OPP1040741
   to D.H.B.), and the Ragon Institute of MGH, MIT, and Harvard (to K.E.S.
   and D.H.B.). Plasma and serum samples from human subjects were obtained
   from studies conducted by the AIDS Clinical Trials Group and the NIH
   Integrated Preclinical/Clinical AIDS Vaccine Development Program. We
   thank E. Rosenberg, L Baden, M. Seaman, C. Bricault, J. Iampietro, H.
   Li, and Z. Kang for providing generous advice, assistance, and reagents.
NR 41
TC 6
Z9 6
U1 0
U2 3
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0022-1759
EI 1872-7905
J9 J IMMUNOL METHODS
JI J. Immunol. Methods
PD JAN
PY 2015
VL 416
BP 105
EP 123
DI 10.1016/j.jim.2014.11.006
PG 19
WC Biochemical Research Methods; Immunology
SC Biochemistry & Molecular Biology; Immunology
GA CC9UC
UT WOS:000350715700010
PM 25445329
ER

PT J
AU Wu, Y
   Ma, C
   Yang, JH
   Li, ZC
   Allard, LF
   Liang, CD
   Chi, MF
AF Wu, Yan
   Ma, Cheng
   Yang, Jihui
   Li, Zicheng
   Allard, Lawrence F.
   Liang, Chengdu
   Chi, Miaofang
TI Probing the initiation of voltage decay in Li-rich layered cathode
   materials at the atomic scale
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID LITHIUM-ION BATTERIES; SPINEL COMPOSITE CATHODES; X-RAY-DIFFRACTION;
   ELECTRON-MICROSCOPY; CAPACITY; OXIDES; ELECTROCHEMISTRY; CHALLENGES;
   DESIGN; NI
AB Li-rich layered oxides hold great promise for improving the energy density of present-day Li-ion batteries. Their application is, however, limited by the voltage decay upon cycling, and the origin of such a phenomenon is poorly understood. A major issue is determining the voltage range over which detrimental reactions originate. In the present study, a unique yet effective approach was employed to probe this issue. Instead of studying the materials during the first cycle, electrochemical behavior and evolution of the atomic structures were compared in extensively cycled specimens under varied charge/discharge voltages. With the upper cutoff voltage lowered from 4.8 to 4.4 V, the voltage decay ceased to occur even after 60 cycles. In the meantime, the material maintained its layered structure without any spinel phase emerging at the surface, which is unambiguously shown by the atomic-resolution Z-contrast imaging and electron energy loss spectroscopy. These results have conclusively demonstrated that structural/chemical changes responsible for the voltage decay began between 4.4 and 4.8 V, where the layered-to-spinel transition was the most dramatic structural change observed. This discovery lays important groundwork for the mechanistic understanding of the voltage decay in Li-rich layered cathode materials.
C1 [Wu, Yan] Gen Motors Global R&D Ctr, Warren, MI 48090 USA.
   [Ma, Cheng; Allard, Lawrence F.; Liang, Chengdu; Chi, Miaofang] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
   [Yang, Jihui] Univ Washington, Dept Mat Sci & Engn, Seattle, WA 98195 USA.
   [Li, Zicheng] Optimal Inc, Plymouth, MI 48170 USA.
RP Wu, Y (reprint author), Gen Motors Global R&D Ctr, 30500 Mound Rd, Warren, MI 48090 USA.
EM yan.wu@gm.com; jihuiy@uw.edu; chim@ornl.gov
RI Yang, Jihui/A-3109-2009; Ma, Cheng/C-9120-2014; Chi,
   Miaofang/Q-2489-2015
OI Chi, Miaofang/0000-0003-0764-1567
FU U.S. Department of Energy, Office of Science, Materials Sciences and
   Engineering Division
FX The microscopic work was performed as in-house research at the Center
   for Nanophase Materials Sciences (CNMS), which is an Office of Science
   User Facility. Work on the electrochemical analysis at ORNL was
   supported by the U.S. Department of Energy, Office of Science, Materials
   Sciences and Engineering Division, and performed at the CNMS. J. Yang
   would like to thank the support from the Inamori Foundation.
NR 27
TC 14
Z9 14
U1 7
U2 101
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 10
BP 5385
EP 5391
DI 10.1039/c4ta06856d
PG 7
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CC9IJ
UT WOS:000350682100021
ER

PT J
AU Liao, C
   Sa, N
   Key, B
   Burrell, AK
   Cheng, L
   Curtiss, LA
   Vaughey, JT
   Woo, JJ
   Hu, LB
   Pan, BF
   Zhang, ZC
AF Liao, Chen
   Sa, Niya
   Key, Baris
   Burrell, Anthony K.
   Cheng, Lei
   Curtiss, Larry A.
   Vaughey, John T.
   Woo, Jung-Je
   Hu, Libo
   Pan, Baofei
   Zhang, Zhengcheng
TI The unexpected discovery of the Mg(HMDS)(2)/MgCl2 complex as a magnesium
   electrolyte for rechargeable magnesium batteries
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID ENERGY-STORAGE; DEPOSITION; CHALLENGE; CATHODE; SALTS
AB We developed a unique class of non-Grignard, aluminum-free magnesium electrolytes based on a simple mixture of magnesium compounds: magnesium hexamethyldisilazide (Mg(HMDS)(2)) and magnesium chloride (MgCl2). Through a reverse Schlenk equilibrium, a concentrated THF solution of Mg(HMDS)(2)-4MgCl(2) was prepared to achieve reversible Mg deposition/dissolution, a wide electrochemical window, and a coulombic efficiency of 99%. High reversible capacities and good rate capabilities were obtained in Mg-Mo6S8 cells using these new electrolytes in tests with different rates. The unexpected high solubility of MgCl2 in the solvent of THF with the help from Mg(HMDS)(2) provides a new way to develop magnesium electrolytes.
C1 [Liao, Chen; Sa, Niya; Key, Baris; Burrell, Anthony K.; Vaughey, John T.; Pan, Baofei] Argonne Natl Lab, Joint Ctr Energy Storage Res, Lemont, IL 60439 USA.
   [Liao, Chen; Sa, Niya; Key, Baris; Burrell, Anthony K.; Vaughey, John T.; Woo, Jung-Je; Hu, Libo; Pan, Baofei; Zhang, Zhengcheng] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
   [Cheng, Lei; Curtiss, Larry A.] Argonne Natl Lab, Mat Sci Div, Argonne, IL 60439 USA.
RP Liao, C (reprint author), Argonne Natl Lab, Joint Ctr Energy Storage Res, Lemont, IL 60439 USA.
EM liaoc@anl.gov
RI Pan, Baofei/H-2867-2015; SA, NIYA/E-8521-2017; 
OI Liao, Chen/0000-0001-5168-6493
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 laboratory
   [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. 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 electron microscopy was accomplished at the
   Electron Microscopy Center at Argonne National Laboratory.
NR 19
TC 18
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U1 15
U2 78
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 11
BP 6082
EP 6087
DI 10.1039/c5ta00118h
PG 6
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CD2EH
UT WOS:000350886600039
ER

PT J
AU Zou, JD
   Paudyal, D
   Liu, J
   Mudryk, Y
   Pecharsky, VK
   Gschneidner, KA
AF Zou, Junding
   Paudyal, Durga
   Liu, Jing
   Mudryk, Yaroslav
   Pecharsky, Vitalij K.
   Gschneidner, Karl A., Jr.
TI Magnetostructural phase transformations in Tb1-xMn2
SO JOURNAL OF MATERIALS CHEMISTRY C
LA English
DT Article
ID TBMN2 INTERMETALLIC COMPOUND; MN-MOMENT INSTABILITY; RARE-EARTH;
   MAGNETIC-PROPERTIES; RMN2 COMPOUNDS; LAVES PHASES; X-RAY; TRANSITION;
   FIELD; YMN2
AB Magnetism and phase transformations in non-stoichiometric Tb1-xMn2 (x = 0.056, 0.039) have been studied as functions of temperature and magnetic field using magnetization, heat capacity, and X-ray powder diffraction measurements. Upon lowering the temperature, the compounds sequentially order ferrimagnetically and antiferromagnetically, and finally, exhibit spin reorientation transitions. Structural distortions from room temperature cubic to low temperature rhombohedral structures occur at T-N, and are accompanied by large volume changes reaching similar to-1.27% and -1.42%, respectively. First principles electronic structure calculations confirm the phase transformation from the ferrimagnetic cubic structure to the antiferromagnetic rhombohedral structure in TbMn2.
C1 [Zou, Junding] Zhejiang Univ, Sch Mat Sci & Engn, State Key Lab Silicon Mat, Key Lab Novel Mat Informat Technol Zhejiang Prov, Hangzhou 310027, Zhejiang, Peoples R China.
   [Zou, Junding; Paudyal, Durga; Liu, Jing; Mudryk, Yaroslav; Pecharsky, Vitalij K.; Gschneidner, Karl A., Jr.] Iowa State Univ, US Dept Energy, Ames Lab, Ames, IA 50011 USA.
   [Liu, Jing; Pecharsky, Vitalij K.; Gschneidner, Karl A., Jr.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA.
RP Zou, JD (reprint author), Zhejiang Univ, Sch Mat Sci & Engn, State Key Lab Silicon Mat, Key Lab Novel Mat Informat Technol Zhejiang Prov, Hangzhou 310027, Zhejiang, Peoples R China.
EM zoujd@zju.edu.cn
FU National Natural Science Foundation of China [51471150]; U.S. Department
   of Energy, Office of Basic Energy Science, Division of Materials
   Sciences and Engineering; 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. 51471150). Work at the Ames Laboratory was supported by
   the U.S. Department of Energy, Office of Basic Energy Science, Division
   of Materials Sciences and Engineering. The research was performed at the
   Ames Laboratory operated for the U.S. Department of Energy by Iowa State
   University under Contract no. DE-AC02-07CH11358.
NR 45
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U1 1
U2 27
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 10
BP 2422
EP 2430
DI 10.1039/c4tc02506g
PG 9
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CC9LY
UT WOS:000350693200032
ER

PT J
AU Dhak, D
   Hong, S
   Das, S
   Dhak, P
AF Dhak, Debasis
   Hong, Seungbum
   Das, Soma
   Dhak, Prasanta
TI Synthesis, Characterization, Properties, and Applications of Nanosized
   Ferroelectric, Ferromagnetic, or Multiferroic Materials
SO JOURNAL OF NANOMATERIALS
LA English
DT Editorial Material
C1 [Dhak, Debasis] Sidho Kanho Birsha Univ, Dept Chem, Purulia 723101, W Bengal, India.
   [Hong, Seungbum] Argonne Natl Lab, Div Mat Sci, Lemont, IL 60439 USA.
   [Das, Soma] Guru Ghasidas Vishwavidyalaya, Inst Technol, Elect & Commun Engn, Bilaspur 495009, India.
   [Dhak, Prasanta] Seoul Natl Univ, Dept Mat Sci & Engn, Seoul 151744, South Korea.
RP Dhak, D (reprint author), Sidho Kanho Birsha Univ, Dept Chem, Purulia 723101, W Bengal, India.
EM debasisdhak@yahoo.co.in
RI Hong, Seungbum/B-7708-2009
OI Hong, Seungbum/0000-0002-2667-1983
FU US Department of Energy, Office of Science, Materials Sciences and
   Engineering Division
FX We would like to thank our reviewers for their time and comments and
   thank the authors for their contributions to this special issue. This
   special issue could not have been successful without their contribution
   and support. The work at Argonne (Seungbum Hong was responsible for
   paper writing) was supported by the US Department of Energy, Office of
   Science, Materials Sciences and Engineering Division.
NR 0
TC 0
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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 1687-4110
EI 1687-4129
J9 J NANOMATER
JI J. Nanomater.
PY 2015
AR 723145
DI 10.1155/2015/723145
PG 2
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
SC Science & Technology - Other Topics; Materials Science
GA CD5FN
UT WOS:000351113400001
ER

PT J
AU Diefenderfer, HL
AF Diefenderfer, Heida L.
TI Coastal Conservation
SO MARINE BIOLOGY RESEARCH
LA English
DT Book Review
C1 [Diefenderfer, Heida L.] Pacific NW Natl Lab, Coastal Sci Div, Marine Sci Lab, Sequim, WA 98382 USA.
RP Diefenderfer, HL (reprint author), Pacific NW Natl Lab, Coastal Sci Div, Marine Sci Lab, Sequim, WA 98382 USA.
EM heida.diefenderfer@pnnl.gov
NR 6
TC 0
Z9 0
U1 1
U2 1
PU TAYLOR & FRANCIS AS
PI OSLO
PA KARL JOHANS GATE 5, NO-0154 OSLO, NORWAY
SN 1745-1000
EI 1745-1019
J9 MAR BIOL RES
JI Mar. Biol. Res.
PY 2015
VL 11
IS 4
BP 446
EP 448
DI 10.1080/17451000.2014.999095
PG 3
WC Ecology; Marine & Freshwater Biology
SC Environmental Sciences & Ecology; Marine & Freshwater Biology
GA CD3MO
UT WOS:000350983000014
ER

PT J
AU Rus, SF
   Herklotz, A
AF Rus, S. F.
   Herklotz, A.
GP TANGER
TI TUNING THE MAGNETOELECTRIC PROPERTIES WITH STRAIN IN EPITAXIAL
   CO0.9SN0.1FE2O4 THIN FILMS
SO NANOCON 2014, 6TH INTERNATIONAL CONFERENCE
LA English
DT Proceedings Paper
CT 6th NANOCON International Conference
CY NOV 05-07, 2014
CL Brno, CZECH REPUBLIC
SP TANGER Ltd, Czech Soc New Mat & Technologies, Reg Ctr Adv Technologies & Mat, Mat Res Soc Serbia, Norsk Materialteknisk Selskap
DE Ferrite; substitution; magnetoelectric; magnetism; epitaxy
ID MAGNETIC-PROPERTIES; FERRITES
AB We have grown epitaxial Sn substituted cobalt ferrite thin films of various thicknesses on piezoelectric Pb(Mg1/3Nb2/(3))(0.72)Ti0.28O3 substrates and investigated the strain-induced changes of magnetic properties. All films described in this work have been deposited by pulsed laser deposition (PLD) from stoichiometric target of Co0.9Sn0.1Fe2O4. The lattice structure, crystallinity and orientation of the thin films were determined by X-ray diffraction analysis. The magnetization of thin films was measured for both, in-plane and out-of-plane configurations, using a superconductor quantum interference device (SQUID) magnetometer at 300 K. The measurements reveal that the magnetic anisotropy is altered by the strain imposed from the substrate upon application of an electric field. The magnetoelastic coupling is demonstrated by a change of the remanent magnetisation. However, we find that this strain effect is thickness dependent. The biggest strain effect is recorded for the thickest film (400nm) where an electric-field-controlled contraction of the substrate of 0.1% induces a relative change in magnetic moment of 9.3%. The relative change of the remanent magnetisation is reduced with decreasing film thickness and is smaller than 3% for the thinnest film (25nm).
C1 [Rus, S. F.] Natl Inst Res & Dev Electrochem & Condensed Matte, Timisoara, Romania.
   [Herklotz, A.] Oak Ridge Natl Lab, Oak Ridge, TN USA.
RP Rus, SF (reprint author), Natl Inst Res & Dev Electrochem & Condensed Matte, Timisoara, Romania.
EM rusflorinastefania@gmail.com
RI rus, florina stefania/E-8465-2016
OI rus, florina stefania/0000-0001-8505-0733
NR 18
TC 0
Z9 0
U1 0
U2 3
PU TANGER LTD
PI SLEZSKA
PA KELTICKOVA 62, SLEZSKA, OSTRAVA 710 00, CZECH REPUBLIC
BN 978-80-87294-53-6
PY 2015
BP 766
EP 771
PG 6
WC Nanoscience & Nanotechnology; Physics, Applied
SC Science & Technology - Other Topics; Physics
GA BC1ZZ
UT WOS:000350636300131
ER

PT J
AU Guo, Y
   Gu, D
   Jin, Z
   Du, PP
   Si, R
   Tao, J
   Xu, WQ
   Huang, YY
   Senanayake, S
   Song, QS
   Jia, CJ
   Schuth, F
AF Guo, Yu
   Gu, Dong
   Jin, Zhao
   Du, Pei-Pei
   Si, Rui
   Tao, Jing
   Xu, Wen-Qian
   Huang, Yu-Ying
   Senanayake, Sanjaya
   Song, Qi-Sheng
   Jia, Chun-Jiang
   Schueth, Ferdi
TI Uniform 2 nm gold nanoparticles supported on iron oxides as active
   catalysts for CO oxidation reaction: structure-activity relationship
SO NANOSCALE
LA English
DT Article
ID GAS SHIFT REACTION; CARBON-MONOXIDE; OXYGEN; TIO2; INCREASES; VACANCIES;
   NANORODS; AU-CEO2
AB Uniform Au nanoparticles (similar to 2 nm) with narrow size-distribution (standard deviation: 0.5-0.6 nm) supported on both hydroxylated (Fe_OH) and dehydrated iron oxide (Fe_O) have been prepared by either deposition-precipitation (DP) or colloidal-deposition (CD) methods. Different structural and textural characterizations were applied to the dried, calcined and used gold-iron oxide samples. Transmission electron microscopy (TEM) and high-resolution TEM (HRTEM) showed high homogeneity in the supported Au nanoparticles. The ex situ and in situ X-ray absorption fine structure (XAFS) characterization monitored the electronic and short-range local structure of active gold species. The synchrotron-based in situ X-ray diffraction (XRD), together with the corresponding temperature-programmed reduction by hydrogen (H2-TPR), indicated a structural evolution of the iron-oxide supports, correlating to their reducibility. An inverse order of catalytic activity between DP (Au/Fe_OH < Au/Fe_O) and CD (Au/Fe_OH > Au/Fe_O) was observed. Effective gold-support interaction results in a high activity for gold nanoparticles, locally generated by the sintering of dispersed Au atoms on the oxide support in the DP synthesis, while a hydroxylated surface favors the reactivity of externally introduced Au nanoparticles on Fe_OH support for the CD approach. This work reveals why differences in the synthetic protocol translate to differences in the catalytic performance of Au/FeOx catalysts with very similar structural characteristics in CO oxidation.
C1 [Guo, Yu; Jin, Zhao; Song, Qi-Sheng; Jia, Chun-Jiang] Shandong Univ, Key Lab Colloid & Interface Chem, Key Lab Special Aggregated Mat, Sch Chem & Chem Engn, Jinan 250100, Peoples R China.
   [Gu, Dong; Schueth, Ferdi] Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany.
   [Du, Pei-Pei; Si, Rui; Huang, Yu-Ying] Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai Synchrotron Radiat Facil, Shanghai 201204, Peoples R China.
   [Tao, Jing] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.
   [Xu, Wen-Qian; Senanayake, Sanjaya] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA.
RP Si, R (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai Synchrotron Radiat Facil, Shanghai 201204, Peoples R China.
EM sirui@sinap.ac.cn; jiacj@sdu.edu.cn
RI Gu, Dong/D-1940-2009; Schueth, Ferdi/B-1184-2017; Senanayake,
   Sanjaya/D-4769-2009
OI Gu, Dong/0000-0003-4600-4499; Senanayake, Sanjaya/0000-0003-3991-4232
FU National Science Foundation of China (NSFC) [21301107, 21373259,
   11079005]; Shandong University [2014JC005]; Taishan Scholar project of
   Shandong Province (China); Chinese Academy of Sciences [XDA09030102];
   Alexander von Humboldt Foundation; Max-Planck Society; DOE BES, by the
   Materials Sciences and Engineering Division [DE-AC02-98CH10886]
FX Financial supported from the National Science Foundation of China (NSFC)
   (grant nos. 21301107, 21373259 and 11079005), Fundamental research
   funding of Shandong University (grant nos. 2014JC005), the Taishan
   Scholar project of Shandong Province (China), and the Hundred Talents
   project of the Chinese Academy of Sciences, the Strategic Priority
   Research Program of the Chinese Academy of Sciences (grant no.
   XDA09030102), the Alexander von Humboldt Foundation and the Max-Planck
   Society are greatly acknowledged. The work done at Brookhaven National
   Laboratory was supported by the DOE BES, by the Materials Sciences and
   Engineering Division under contract DE-AC02-98CH10886, and through the
   use of the Center for Functional Nanomaterials.
NR 28
TC 15
Z9 15
U1 8
U2 121
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 11
BP 4920
EP 4928
DI 10.1039/c4nr06967f
PG 9
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA CD4OA
UT WOS:000351061700012
PM 25631762
ER

PT J
AU Yin, QY
   Gao, F
   Gu, ZY
   Stach, EA
   Zhou, GW
AF Yin, Qiyue
   Gao, Fan
   Gu, Zhiyong
   Stach, Eric A.
   Zhou, Guangwen
TI In situ visualization of metallurgical reactions in nanoscale Cu/Sn
   diffusion couples
SO NANOSCALE
LA English
DT Article
ID SN INTERMETALLIC COMPOUND; DEPENDENT MELTING PROPERTIES; LEAD-FREE
   SOLDERS; PB-FREE SOLDERS; CU-SN; INTERFACIAL REACTIONS; NANOTWINNED
   COPPER; VOID FORMATION; AG-CU/CU; GROWTH
AB The Cu-Sn metallurgical soldering reaction in two-segmented Cu-Sn nanowires is studied by in situ transmission electron microscopy. By varying the relative lengths of Cu and Sn segments, we show that the metallurgical reaction results in a Cu-Sn solid solution for small Sn/Cu length ratio while Cu-Sn intermetallic compounds (IMCs) for larger Sn/Cu length ratios. Upon heating the nanowires to similar to 500 degrees C, two phase transformation pathways occur, eta-Cu6Sn5 -> epsilon-Cu3Sn -> delta-Cu41Sn11 for nanowires with a long Cu segment and eta-Cu6Sn5 -> epsilon-Cu3Sn -> gamma-Cu3Sn with a short Cu segment. The evolution of Kirkendall voids in the nanowires demonstrates that Cu diffuses faster than Sn in IMCs. Void growth results in the nanowire breakage that shuts off the inter-diffusion of Cu and Sn and thus leads to changes in the phase transformation pathway in the IMCs.
C1 [Yin, Qiyue; Zhou, Guangwen] SUNY Binghamton, Dept Mech Engn, Binghamton, NY 13902 USA.
   [Yin, Qiyue; Zhou, Guangwen] SUNY Binghamton, Multidisciplinary Program Mat Sci & Engn, Binghamton, NY 13902 USA.
   [Gao, Fan; Gu, Zhiyong] Univ Massachusetts, Dept Chem Engn, Lowell, MA 01854 USA.
   [Stach, Eric A.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
RP Zhou, GW (reprint author), SUNY Binghamton, Dept Mech Engn, Binghamton, NY 13902 USA.
EM gzhou@binghamton.edu
RI Stach, Eric/D-8545-2011; 
OI Stach, Eric/0000-0002-3366-2153; Yin, Qiyue/0000-0002-6924-5116
FU National Science Foundation under NSF Collaborative Research Award
   [CMMI-1233806]; U.S. Department of Energy, Office of Basic Energy
   Sciences [DE-AC02-98CH10886]
FX This work was supported by the National Science Foundation under NSF
   Collaborative Research Award Grant CMMI-1233806. Research carried out in
   part at the Center for Functional Nanomaterials, Brookhaven National
   Laboratory, which is supported by the U.S. Department of Energy, Office
   of Basic Energy Sciences, under contract no. DE-AC02-98CH10886.
NR 52
TC 8
Z9 8
U1 2
U2 29
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 11
BP 4984
EP 4994
DI 10.1039/c4nr06757f
PG 11
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA CD4OA
UT WOS:000351061700021
PM 25692392
ER

PT J
AU Watkins, JD
   Roth, EA
   Lartey, M
   Albenze, E
   Zhong, MJ
   Luebke, DR
   Nulwala, HB
AF Watkins, John D.
   Roth, Elliot A.
   Lartey, Michael
   Albenze, Erik
   Zhong, Mingjiang
   Luebke, David R.
   Nulwala, Hunaid B.
TI Ionic liquid regioisomers: structure effect on the thermal and physical
   properties
SO NEW JOURNAL OF CHEMISTRY
LA English
DT Article
ID 1,2,3-TRIAZOLIUM-BASED POLY(IONIC LIQUID)S; CLICK CHEMISTRY
   POLYADDITION; ALKYL CHAIN-LENGTH; PHYSICOCHEMICAL PROPERTIES;
   TRANSPORT-PROPERTIES; CATION; WATER; SALTS
AB A systematic study was performed on two triazolium ionic liquid isomers which included examination of thermal, physical, and electrochemical properties. It was found that a minor change in structure significantly influences physical and thermal properties of ionic liquids.
C1 [Watkins, John D.; Roth, Elliot A.; Lartey, Michael; Albenze, Erik; Luebke, David R.; Nulwala, Hunaid B.] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA.
   [Albenze, Erik] URS Corp, South Pk, PA USA.
   [Zhong, Mingjiang] MIT, Dept Chem, Cambridge, MA 02139 USA.
   [Zhong, Mingjiang] MIT, Dept Chem Engn, Cambridge, MA 02139 USA.
   [Nulwala, Hunaid B.] Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA.
RP Nulwala, HB (reprint author), US DOE, Natl Energy Technol Lab, 626 Cochrans Mill Rd, Pittsburgh, PA 15236 USA.
RI Zhong, Mingjiang/F-3470-2011; 
OI Zhong, Mingjiang/0000-0001-7533-4708; Nulwala,
   Hunaid/0000-0001-7481-3723
FU U.S. Department of Energy's National Energy Technology Laboratory
   [DE-FE0004000]
FX This technical effort was performed in support of the U.S. Department of
   Energy's National Energy Technology Laboratory's on-going research on
   CO<INF>2</INF> capture under the contract DE-FE0004000.
NR 27
TC 3
Z9 3
U1 1
U2 12
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 3
BP 1563
EP 1566
DI 10.1039/c4nj01220h
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CD2HJ
UT WOS:000350896000002
ER

PT J
AU Mitchell, E
   Jimenez, A
   Gupta, RK
   Gupta, BK
   Ramasamy, K
   Shahabuddin, M
   Mishra, SR
AF Mitchell, Elias
   Jimenez, Ashley
   Gupta, Ram K.
   Gupta, Bipin Kumar
   Ramasamy, Karthik
   Shahabuddin, Mohammad
   Mishra, Sanjay R.
TI Ultrathin porous hierarchically textured NiCo2O4-graphene oxide flexible
   nanosheets for high-performance supercapacitors
SO NEW JOURNAL OF CHEMISTRY
LA English
DT Article
ID HIGH SPECIFIC CAPACITANCE; NITROGEN-DOPED GRAPHENE; ELECTRODE MATERIALS;
   ELECTROCHEMICAL CAPACITORS; NANOSTRUCTURED CO3O4; FACILE SYNTHESIS;
   ENERGY-STORAGE; SOLAR-CELLS; NI FOAM; COMPOSITES
AB The ultimate goal of supercapacitor research industries is to develop devices which could be used as flexible, portable, ultrathin and highly-efficient power sources. However, the bulk NiCo2O4 materials prevent the achievement of high energy density as well as immense rate performance due to the limited electroactive surface area. In this work, we proposed a new breakthrough strategy to develop highly porous hierarchical flexible nanosheets of NiCo2O4-graphene oxide (NiCo2O4-GO) on nickel foam by a facile electrochemical deposition method. The morphogenesis of the NiCo2O4-GO hybrid nanostructure-based electrode exhibits hierarchical porous flexible nanosheet-like structures. The electrochemical properties of these electrodes were investigated by cyclic voltammetry and galvanostatic charge-discharge measurements in 3 M KOH electrolyte. The obtained results exhibit that this new hybrid nanostructure has a specific capacitance of 1078 F g(-1) at a discharge current of 1 mA with great cyclic stability. These excellent capacitive performances of NiCo2O4-GO can be attributed to its hierarchical porous nanosheet-like unique structure. This unique structure provides efficient ion transport that is highly desirable for superior rate capability and excellent cycling stability. Hence, our method provides a promising facile and binder-free nanostructure electrode for next generation high-performance supercapacitor applications.
C1 [Mitchell, Elias; Jimenez, Ashley; Gupta, Ram K.] Pittsburg State Univ, Dept Chem, Pittsburg, KS 66762 USA.
   [Gupta, Bipin Kumar] CSIR, Natl Phys Lab, New Delhi 110012, India.
   [Ramasamy, Karthik] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA.
   [Shahabuddin, Mohammad; Mishra, Sanjay R.] Univ Memphis, Dept Phys, Memphis, TN 38152 USA.
RP Gupta, RK (reprint author), Pittsburg State Univ, Dept Chem, 1701 S Broadway, Pittsburg, KS 66762 USA.
EM ramguptamsu@gmail.com
FU Pittsburg State University; National Science Foundation [EPS-0903806]
FX Authors wish to thank Pittsburg State University for providing financial
   support. This material is based upon work supported by the National
   Science Foundation under Award No. EPS-0903806 and matching support from
   the State of Kansas through the Kansas Board of Regents. Authors also
   wish to thank Integrated Microscopy Center at the University of Memphis
   for providing FE-SEM facility.
NR 63
TC 14
Z9 14
U1 11
U2 90
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 3
BP 2181
EP 2187
DI 10.1039/c4nj02110j
PG 7
WC Chemistry, Multidisciplinary
SC Chemistry
GA CD2HJ
UT WOS:000350896000065
ER

PT J
AU Zhao, JL
   Tomiyasu, H
   Ni, XL
   Zeng, X
   Elsegood, MRJ
   Redshaw, C
   Rahman, S
   Georghiou, PE
   Teat, SJ
   Yamato, T
AF Zhao, Jiang-Lin
   Tomiyasu, Hirotsugu
   Ni, Xin-Long
   Zeng, Xi
   Elsegood, Mark R. J.
   Redshaw, Carl
   Rahman, Shofiur
   Georghiou, Paris E.
   Teat, Simon J.
   Yamato, Takehiko
TI The first study about the relationship between the extractability of
   thiacalix[4]arene derivatives and the position of the coordination
   binding sites
SO ORGANIC & BIOMOLECULAR CHEMISTRY
LA English
DT Article
ID BEARING IMIDAZOLE UNITS; INCLUSION PROPERTIES; DICHROMATE ANION;
   MAGNETITE NANOPARTICLES; EXTRACTION PROPERTIES; CYCLIC POLYETHERS;
   METAL-SALTS; COMPLEXES; TRANSITION; ALKALI
AB Three organic ionophores (2-4) based on the p-tert-butylthiacalix[4] arene backbone, blocked in the 1,3-alternate conformation, bearing two pyridyl coordinating moieties (ortho for 2, meta for 3 and para for 4), have been synthesized and characterized in the solid state. The solvent extraction experiments with the metal ions showed that the ability of these derivatives to complex with Ag+ appeared to be largely dependent on the position of the nitrogen atoms of the pyridyl ring. Two different complexation modes have been confirmed by H-1 NMR titration. Ionophore 2 armed with two pyridyl moieties, complexed with Ag+ cation through N center dot center dot center dot Ag+center dot center dot center dot S interactions; however, ionophore 3 and ionophore 4 complexed with Ag+ through metal-nitrogen (N center dot center dot center dot Ag+) interactions. The DFT computational studies were consistent with the experimental findings. These findings will provide us with an important rule to design an appropriate thiacalix[4] arene ionophore in the future. Another study on the possibility for application of ionophores 2-4 for the treatment of waste water containing Cr(VI) and Cr(III), showed that ionophore 3 was useful in the application of the solvent extraction method in selective treatment of waste water containing Cr(VI) and Cr(III) prior to discharge.
C1 [Zhao, Jiang-Lin; Tomiyasu, Hirotsugu; Yamato, Takehiko] Saga Univ, Fac Sci & Engn, Dept Appl Chem, Saga 8408502, Japan.
   [Ni, Xin-Long; Zeng, Xi] Guizhou Univ, Dept Key Lab Macrocycl & Supramol Chem Guizhou Pr, Guiyang 550025, Guizhou, Peoples R China.
   [Elsegood, Mark R. J.] Univ Loughborough, Dept Chem, Loughborough LE11 3TU, Leics, England.
   [Redshaw, Carl] Univ Hull, Dept Chem, Kingston Upon Hull HU6 7RX, Yorks, England.
   [Rahman, Shofiur; Georghiou, Paris E.] Mem Univ Newfoundland, Dept Chem, St John, NF A1B 3X7, Canada.
   [Teat, Simon J.] Berkeley Lab, ALS, Berkeley, CA 94720 USA.
RP Yamato, T (reprint author), Saga Univ, Fac Sci & Engn, Dept Appl Chem, Honjo Machi 1, Saga 8408502, Japan.
EM yamatot@cc.saga-u.ac.jp
RI Redshaw, Carl/C-5644-2009
OI Redshaw, Carl/0000-0002-2090-1688
FU OTEC at Saga University; International Cooperation Projects of Guizhou
   Province, The Royal Society of Chemistry [20137002]; EPSRC; Office of
   Science, Office of Basic Energy Sciences, of the U.S. Department of
   Energy [DE-AC02-05CH11231]
FX This work was performed under the Cooperative Research Program of
   "Network Joint Research Center for Materials and Devices (Institute for
   Materials Chemistry and Engineering, Kyushu University)". We would like
   to thank the OTEC at Saga University and the International Cooperation
   Projects of Guizhou Province (no. 20137002), The Royal Society of
   Chemistry for financial support and the EPSRC for an overseas travel
   grant to C.R. 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 47
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 1477-0520
EI 1477-0539
J9 ORG BIOMOL CHEM
JI Org. Biomol. Chem.
PY 2015
VL 13
IS 11
BP 3476
EP 3483
DI 10.1039/c4ob02393e
PG 8
WC Chemistry, Organic
SC Chemistry
GA CD4OK
UT WOS:000351062700039
PM 25666118
ER

PT S
AU Aytac, Y
   Olson, BV
   Kim, JK
   Shaner, EA
   Hawkins, SD
   Klem, JF
   Flatte, ME
   Boggess, TF
AF Aytac, Y.
   Olson, B. V.
   Kim, J. K.
   Shaner, E. A.
   Hawkins, S. D.
   Klem, J. F.
   Flatte, M. E.
   Boggess, T. F.
BE Razeghi, M
   Tournie, E
   Brown, GJ
TI Temperature dependent carrier lifetime measurements of InAs/InAsSb T2SLs
SO QUANTUM SENSING AND NANOPHOTONIC DEVICES XII
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Quantum Sensing and Nanophotonic Devices XII
CY FEB 08-12, 2015
CL San Francisco, CA
SP SPIE
DE InAs/InAsSb; Lifetime; T2SLs
ID SUPERLATTICES
AB Temperature dependent measurements of carrier recombination rates using a time-resolved pump-probe technique are reported for mid-wave infrared InAs/InAsSb type-2 superlattices (T2SLs). By engineering the layer widths and alloy compositions a 16 K band-gap of similar to 235 +/- 10meV was achieved for four doped and five undoped T2SLs. Carrier lifetimes were determined by fitting lifetime models of Shockley-Read-Hall (SRH), radiative, and Auger recombination processes simultaneously to the temperature and excess carrier density dependent data. The contribution of each recombination process at a given temperature is identified and the total lifetime is determined over a range of excess carrier densities. The minority carrier and Auger lifetimes were observed to increase with increasing antimony content and decreasing layer thickness for the undoped T2SLs. It is hypothesized that a reduction in SRH recombination centers or a shift in the SRH defect energy relative to the T2SL band edges is the cause of this increase in the SRH minority carrier lifetime. The lower Auger coefficients are attributed to a reduced number of final Auger states in the SL samples with greater antimony content. An Auger limited minority carrier lifetime is observed for the doped T2SLs, and it is found to be a factor of ten shorter than for undoped T2SLs. The Auger rates for all the InAs/InAsSb T2SLs were significantly larger than those previously reported for InAs/GaSb T2SLs.
C1 [Aytac, Y.; Flatte, M. E.; Boggess, T. F.] Univ Iowa, Dept Phys & Astron, Iowa City, IA 52242 USA.
   [Aytac, Y.; Flatte, M. E.; Boggess, T. F.] Univ Iowa, Opt Sci & Technol Ctr, Iowa City, IA 52242 USA.
   [Olson, B. V.; Kim, J. K.; Shaner, E. A.; Hawkins, S. D.; Klem, J. F.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Aytac, Y (reprint author), Univ Iowa, Dept Phys & Astron, Iowa City, IA 52242 USA.
EM yigit-aytac@uiowa.edu; benolso@sandia.gov
NR 18
TC 1
Z9 1
U1 4
U2 20
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-460-8
J9 PROC SPIE
PY 2015
VL 9370
AR 93700J
DI 10.1117/12.2077753
PG 8
WC Engineering, Electrical & Electronic; Optics; Physics, Applied
SC Engineering; Optics; Physics
GA BC1NA
UT WOS:000350275500011
ER

PT S
AU Haglund, RF
   Weiss, SM
   Appavoo, K
AF Haglund, Richard F., Jr.
   Weiss, Sharon M.
   Appavoo, Kannatassen
BE Razeghi, M
   Tournie, E
   Brown, GJ
TI Photonic and plasmonic modulators based on optical switching in VO2
SO QUANTUM SENSING AND NANOPHOTONIC DEVICES XII
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Quantum Sensing and Nanophotonic Devices XII
CY FEB 08-12, 2015
CL San Francisco, CA
SP SPIE
DE Vanadium dioxide; silicon; insulator-to-metal transition; gold plasmon
   resonance; hybrid ring resonator; heterodimer nanomodulator; electron
   beam lithography; ultrafast phase transition
ID PULSED-LASER DEPOSITION; METAL-INSULATOR TRANSITIONS; DIOXIDE
   THIN-FILMS; PHASE-TRANSITION; ACTIVE PLASMONICS; SILICON; SEMICONDUCTOR;
   NANOPARTICLES; NANOANTENNA; TEMPERATURE
AB Researchers all over the world are competing in a technology-driven quest to develop the next generation of ultrasmall, low-power photonic and plasmonic devices. One route to this objective involves hybrid structures that incorporate a phase-changing material into the structure, creating a nanocomposite material in which the optical response of a plasmonic or photonic structure is modulated by a change in phase, crystallinity or dielectric function induced by thermal, optical or electrical stimulus. Vanadium dioxide (VO2) has been considered as a potential electro-optic switching material for electronic and photonic applications ever since its semiconductor-to-metal transition (SMT) was first described half a century ago. This review describes the application of vanadium dioxide as the switching element in (i) a hybrid silicon ring resonator and (ii) a polarization-sensitive, multifunctional plasmonic modulator in the form of a nanoscale heterodimer. As is now widely known, the SMT in VO2 is also accompanied by a structural phase transition (SPT) from the M1 (monoclinic) to a rutile (tetragonal, R) crystalline form that was believed to prevent a fast recovery after switching. However, recent research has shown that this picture is oversimplified, and that there is a monoclinic metallic state that enables true ultrafast switching. That understanding, in turn, is leading to new concepts in developing hybrid nanocomposites that incorporate VO2 in silicon photonics and plasmonic modulators, enabling the construction of ultrafast optical switches, modulators and memory elements.
C1 [Haglund, Richard F., Jr.] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA.
   [Weiss, Sharon M.] Vanderbilt Univ, Dept Elect & Comp Sci, Nashville, TN 37235 USA.
   [Appavoo, Kannatassen] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11793 USA.
RP Haglund, RF (reprint author), Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA.
NR 60
TC 0
Z9 0
U1 3
U2 30
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-460-8
J9 PROC SPIE
PY 2015
VL 9370
AR 93701C
DI 10.1117/12.2083422
PG 12
WC Engineering, Electrical & Electronic; Optics; Physics, Applied
SC Engineering; Optics; Physics
GA BC1NA
UT WOS:000350275500037
ER

PT S
AU Mitrofanov, O
   Dominec, F
   Kuzel, P
   Reno, JL
   Brener, I
   Chung, UC
   Elissalde, C
   Maglione, M
   Mounaix, P
AF Mitrofanov, Oleg
   Dominec, Filip
   Kuzel, Petr
   Reno, John L.
   Brener, Igal
   Chung, U-Chan
   Elissalde, Cathy
   Maglione, Mario
   Mounaix, Patrick
BE Razeghi, M
   Tournie, E
   Brown, GJ
TI Magnetic dipole and electric dipole resonances in TiO2 microspheres at
   terahertz frequencies
SO QUANTUM SENSING AND NANOPHOTONIC DEVICES XII
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Quantum Sensing and Nanophotonic Devices XII
CY FEB 08-12, 2015
CL San Francisco, CA
SP SPIE
DE Terahertz; metamaterials; dielectric resonator; near-field imaging; Mie
   mode; TiO2 micro-sphere; Fano line-shape; THz spectroscopy
AB In a non-magnetic dielectric sphere of high-permittivity (epsilon > 20), effective magnetic response occurs as a result of the 1st Mie mode, known as the magnetic dipole resonance. This resonance produces a similar effect as split ring resonators, making it possible to use dielectric spheres as metamaterial components. In the terahertz (THz) part of the spectrum, where dielectrics with epsilon similar to 100 can be found, all-dielectric metamaterials can potentially reduce absorption and provide isotropic and polarization-independent properties. In this contribution, we discuss TiO2 micro-spheres, similar to 1/10 of the wavelength in diameter. Such spheres are expected to support the magnetic and electric dipole resonances. To detect these resonances in a single TiO2 microsphere we use THz near-field microscopy with the sub-wavelength size aperture probe. This method allows detection of Mie resonances in single sub-wavelength spheres. Fano-type line-shape is observed in the near-field amplitude and phase spectra. The narrow line-width of the magnetic resonance and the sub-wavelength size of the TiO2 microspheres make them excellent candidates for realizing low-loss THz metamaterials.
C1 [Mitrofanov, Oleg] UCL, Dept Elect & Elect Engn, London WC1E 7JE, England.
   [Mitrofanov, Oleg; Reno, John L.; Brener, Igal] Sandia Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA.
   [Dominec, Filip; Kuzel, Petr] Acad Sci Czech Republic, Prague 18221, Czech Republic.
   [Reno, John L.; Brener, Igal] Sandia Natl Labs, Albuquerque, NM 87185 USA.
   [Chung, U-Chan; Elissalde, Cathy; Maglione, Mario] Univ Bordeaux, CNRS, ICMCB, UPR 9048, F-33600 Pessac, France.
   [Mounaix, Patrick] Univ Bordeaux, CNRS, UMR 5798, LOMA, F-33405 Talence, France.
RP Mitrofanov, O (reprint author), UCL, Dept Elect & Elect Engn, London WC1E 7JE, England.
EM o.mitrofanov@ucl.ac.uk
RI Kuzel, Petr/G-6006-2014; Mitrofanov, Oleg/C-1938-2008
OI Mitrofanov, Oleg/0000-0003-3510-2675
NR 5
TC 0
Z9 0
U1 4
U2 24
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-460-8
J9 PROC SPIE
PY 2015
VL 9370
AR 937005
DI 10.1117/12.2079734
PG 6
WC Engineering, Electrical & Electronic; Optics; Physics, Applied
SC Engineering; Optics; Physics
GA BC1NA
UT WOS:000350275500002
ER

PT S
AU Phillips, MC
   Taubman, MS
   Kriesel, J
AF Phillips, Mark C.
   Taubman, Matthew S.
   Kriesel, Jason
BE Razeghi, M
   Tournie, E
   Brown, GJ
TI Use of external cavity quantum cascade laser compliance voltage in
   real-time trace gas sensing of multiple chemicals
SO QUANTUM SENSING AND NANOPHOTONIC DEVICES XII
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Quantum Sensing and Nanophotonic Devices XII
CY FEB 08-12, 2015
CL San Francisco, CA
SP SPIE
DE Infrared spectroscopy; quantum cascade laser; tunable laser; gas sensing
ID ATMOSPHERIC AMMONIA MEASUREMENTS; OPEN-PATH; SPECTROSCOPY; SENSOR;
   SPECTROMETER; CALIBRATION; EMISSION
AB We describe a prototype trace gas sensor designed for real-time detection of multiple chemicals. The sensor uses an external cavity quantum cascade laser (ECQCL) swept over its tuning range of 940-1075 cm-1 (9.30-10.7 mu m) at a 10 Hz repetition rate. The sensor was designed for operation in multiple modes, including gas sensing within a multi-pass Heriott cell and intracavity absorption sensing using the ECQCL compliance voltage. In addition, the ECQCL compliance voltage was used to reduce effects of long-term drifts in the ECQCL output power. The sensor was characterized for noise, drift, and detection of chemicals including ammonia, methanol, ethanol, isopropanol, Freon-134a, Freon-152a, and diisopropyl methylphosphonate (DIMP). We also present use of the sensor for mobile detection of ammonia downwind of cattle facilities, in which concentrations were recorded at 1-s intervals.
C1 [Phillips, Mark C.; Taubman, Matthew S.] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Kriesel, Jason] OKSI, Torrance, CA 90502 USA.
RP Phillips, MC (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA.
NR 29
TC 2
Z9 2
U1 0
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 978-1-62841-460-8
J9 PROC SPIE
PY 2015
VL 9370
AR 93700Z
DI 10.1117/12.2080852
PG 14
WC Engineering, Electrical & Electronic; Optics; Physics, Applied
SC Engineering; Optics; Physics
GA BC1NA
UT WOS:000350275500024
ER

PT J
AU Li, WB
   Klein, W
   Blanchardon, E
   Puncher, M
   Leggett, RW
   Oeh, U
   Breustedt, B
   Nosske, D
   Lopez, MA
AF Li, W. B.
   Klein, W.
   Blanchardon, E.
   Puncher, M.
   Leggett, R. W.
   Oeh, U.
   Breustedt, B.
   Nosske, D.
   Lopez, M. A.
TI Parameter uncertainty analysis of a biokinetic model of caesium
SO RADIATION PROTECTION DOSIMETRY
LA English
DT Article
ID ICRPS DOSE COEFFICIENTS; INTERNAL DOSIMETRY; TRACT MODEL; RELIABILITY;
   ZIRCONIUM; PREDICTIONS; EXPOSURE; MEMBERS; HUMANS
AB Parameter uncertainties for the biokinetic model of caesium (Cs) developed by Leggett et al. were inventoried and evaluated. The methods of parameter uncertainty analysis were used to assess the uncertainties of model predictions with the assumptions of model parameter uncertainties and distributions. Furthermore, the importance of individual model parameters was assessed by means of sensitivity analysis. The calculated uncertainties of model predictions were compared with human data of Cs measured in blood and in the whole body. It was found that propagating the derived uncertainties in model parameter values reproduced the range of bioassay data observed in human subjects at different times after intake. The maximum ranges, expressed as uncertainty factors (UFs) (defined as a square root of ratio between 97.5th and 2.5th percentiles) of blood clearance, whole-body retention and urinary excretion of Cs predicted at earlier time after intake were, respectively: 1.5, 1.0 and 2.5 at the first day; 1.8, 1.1 and 2.4 at Day 10 and 1.8, 2.0 and 1.8 at Day 100; for the late times (1000 d) after intake, the UFs were increased to 43, 24 and 31, respectively. The model parameters of transfer rates between kidneys and blood, muscle and blood and the rate of transfer from kidneys to urinary bladder content are most influential to the blood clearance and to the whole-body retention of Cs. For the urinary excretion, the parameters of transfer rates from urinary bladder content to urine and from kidneys to urinary bladder content impact mostly. The implication and effect on the estimated equivalent and effective doses of the larger uncertainty of 43 in whole-body retention in the later time, say, after Day 500 will be explored in a successive work in the framework of EURADOS.
C1 [Li, W. B.; Oeh, U.] German Res Ctr Environm Hlth GmbH, Helmholtz Zentrum Munchen, HMGU Res Unit Med Radiat Phys & Diagnost, D-85764 Neuherberg, Germany.
   [Klein, W.] Karlsruhe Inst Technol, KIT Inst Nucl Waste Disposal, D-76344 Eggenstein Leopoldshafen, Germany.
   [Blanchardon, E.] PRP HOM SDI LEDI, IRSN Internal Dose Assessment Lab, F-92262 Fontenay Aux Roses, France.
   [Puncher, M.] Publ Hlth England, Ctr Radiat Chem & Environm Hazards, PHE Dept Toxicol, Didcot OX11 0RQ, Oxon, England.
   [Leggett, R. W.] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA.
   [Breustedt, B.] Karlsruhe Inst Technol, KIT Safety Management, D-76344 Eggenstein Leopoldshafen, Germany.
   [Nosske, D.] BfS Dept Radiat Protect & Hlth, D-85764 Oberschleissheim, Germany.
   [Lopez, M. A.] CIEMAT Dosimetria Interna, Dept Medio Ambiente, Madrid 28040, Spain.
RP Li, WB (reprint author), German Res Ctr Environm Hlth GmbH, Helmholtz Zentrum Munchen, HMGU Res Unit Med Radiat Phys & Diagnost, D-85764 Neuherberg, Germany.
EM wli@helmholtz-muenchen.de
FU EURADOS e.V.; German Federal Ministry of Education and Research (BMBF)
   [NUK002B, 02NUK015B]
FX This work was supported by the EURADOS e.V. (www.eurados.org) and was
   partially supported by the German Federal Ministry of Education and
   Research (BMBF) with contract number NUK002B (KVSFI) and 02NUK015B (KVSF
   II).
NR 47
TC 5
Z9 5
U1 1
U2 5
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 0144-8420
EI 1742-3406
J9 RADIAT PROT DOSIM
JI Radiat. Prot. Dosim.
PD JAN
PY 2015
VL 163
IS 1
BP 37
EP 57
DI 10.1093/rpd/ncu055
PG 21
WC Environmental Sciences; Public, Environmental & Occupational Health;
   Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical
   Imaging
SC Environmental Sciences & Ecology; Public, Environmental & Occupational
   Health; Nuclear Science & Technology; Radiology, Nuclear Medicine &
   Medical Imaging
GA CC1QK
UT WOS:000350116300005
PM 24743755
ER

PT J
AU Chen, Y
   Jakeman, J
   Gittelson, C
   Xiu, DB
AF Chen, Yi
   Jakeman, John
   Gittelson, Claude
   Xiu, Dongbin
TI LOCAL POLYNOMIAL CHAOS EXPANSION FOR LINEAR DIFFERENTIAL EQUATIONS WITH
   HIGH DIMENSIONAL RANDOM INPUTS
SO SIAM JOURNAL ON SCIENTIFIC COMPUTING
LA English
DT Article
DE generalized polynomial chaos; domain decomposition; stochastic
   differential equation; uncertainty quantification
ID FINITE-ELEMENTS; EPISTEMIC UNCERTAINTY; NUMERICAL APPROACH; COLLOCATION
   METHOD; ELLIPTIC PROBLEMS; DIFFUSION; QUANTIFICATION; DECOMPOSITION;
   SCHEMES
AB In this paper we present a localized polynomial chaos expansion for partial differential equations (PDE) with random inputs. In particular, we focus on time independent linear stochastic problems with high dimensional random inputs, where the traditional polynomial chaos methods, and most of the existing methods, incur prohibitively high simulation cost. The local polynomial chaos method employs a domain decomposition technique to approximate the stochastic solution locally. In each subdomain, a subdomain problem is solved independently and, more importantly, in a much lower dimensional random space. In a postprocesing stage, accurate samples of the original stochastic problems are obtained from the samples of the local solutions by enforcing the correct stochastic structure of the random inputs and the coupling conditions at the interfaces of the subdomains. Overall, the method is able to solve stochastic PDEs in very large dimensions by solving a collection of low dimensional local problems and can be highly efficient. In this paper we present the general mathematical framework of the methodology and use numerical examples to demonstrate the properties of the method.
C1 [Chen, Yi] Purdue Univ, Dept Math, W Lafayette, IN 47907 USA.
   [Jakeman, John] Sandia Natl Labs, Albuquerque, NM 87185 USA.
   [Gittelson, Claude] ETH, CH-8092 Zurich, Switzerland.
   [Xiu, Dongbin] Univ Utah, Dept Math & Sci Comp & Imaging Inst, Salt Lake City, UT 84112 USA.
RP Xiu, DB (reprint author), Univ Utah, Dept Math & Sci Comp & Imaging Inst, Salt Lake City, UT 84112 USA.
EM chen411@purdue.edu; jdjakem@sandia.gov;
   claude.gittelson@sam.math.ethz.ch; dongbin.xiu@utah.edu
FU AFOSR; DOE; NSF; U.S. Department of Energy, Office of Science, Office of
   Advanced Scientific Computing Research, Applied Mathematics program;
   U.S. Department of Energy National Nuclear Security Administration
   [DE-AC04-94AL85000]
FX This work was partly supported by AFOSR, DOE, and NSF.; This author's
   work was supported by the U.S. Department of Energy, Office of Science,
   Office of Advanced Scientific Computing Research, Applied Mathematics
   program. 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 National
   Nuclear Security Administration under contract DE-AC04-94AL85000.
NR 40
TC 5
Z9 5
U1 0
U2 1
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 1
BP A79
EP A102
DI 10.1137/140970100
PG 24
WC Mathematics, Applied
SC Mathematics
GA CD6PA
UT WOS:000351210200004
ER

PT J
AU Osei-Kuffuor, D
   Li, RP
   Saad, Y
AF Osei-Kuffuor, Daniel
   Li, Ruipeng
   Saad, Yousef
TI MATRIX REORDERING USING MULTILEVEL GRAPH COARSENING FOR ILU
   PRECONDITIONING
SO SIAM JOURNAL ON SCIENTIFIC COMPUTING
LA English
DT Article
DE incomplete factorization preconditioners; algebraic preconditioners; ILU
   preconditioners; sparse matrix reordering; multilevel graph coarsening
ID INCOMPLETE LU FACTORIZATIONS; DEGREE ORDERING ALGORITHM; SMOOTHED
   AGGREGATION; COMPATIBLE RELAXATION; NONSYMMETRIC PROBLEMS; CONJUGATE
   GRADIENTS; HELMHOLTZ-EQUATION; ITERATIVE SOLUTION; ELLIPTIC PROBLEMS;
   SPARSE MATRICES
AB Incomplete LU factorization (ILU) techniques are a well-known class of preconditioners, often used in conjunction with Krylov accelerators for the iterative solution of linear systems of equations. However, for certain problems, ILU factorizations can yield factors that are unstable and in some cases quite dense. Reordering techniques based on permuting the matrix prior to performing the factorization have been shown to improve the quality of the factorization, and the resulting preconditioner. In this paper, we examine the effect of reordering techniques based on multilevel graph coarsening ideas on one-level ILU factorizations, such as the level-based ILU(k) or the dual threshold ILUT algorithms. We consider an aggregation-based coarsening idea that implements two main coarsening frameworks-a top-down approach, and a bottom-up approach-each utilizing one of two different strategies to select the next-level coarse graph. Numerical results are presented to support our findings.
C1 [Osei-Kuffuor, Daniel] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94551 USA.
   [Li, Ruipeng; Saad, Yousef] Univ Minnesota, Dept Comp Sci & Engn, Minneapolis, MN 55455 USA.
RP Osei-Kuffuor, D (reprint author), Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, L-561, Livermore, CA 94551 USA.
EM oseikuffuor1@llnl.gov; rli@cs.umn.edu; saad@cs.umn.edu
FU U.S. Department of Energy by Lawrence Livermore National Laboratory
   [DE-AC52-07NA27344]; NSF [NSF/DMS-1216366]; Minnesota Supercomputer
   Institute
FX The work was performed under the auspices of the U.S. Department of
   Energy by Lawrence Livermore National Laboratory under contract
   DE-AC52-07NA27344.; Work supported by NSF under grant NSF/DMS-1216366
   and by the Minnesota Supercomputer Institute.
NR 75
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 1064-8275
EI 1095-7197
J9 SIAM J SCI COMPUT
JI SIAM J. Sci. Comput.
PY 2015
VL 37
IS 1
BP A391
EP A419
DI 10.1137/130936610
PG 29
WC Mathematics, Applied
SC Mathematics
GA CD6PA
UT WOS:000351210200017
ER

PT J
AU Tumblin, R
   Ahrens, P
   Hartse, S
   Robey, RW
AF Tumblin, Rebecka
   Ahrens, Peter
   Hartse, Sara
   Robey, Robert W.
TI PARALLEL COMPACT HASH ALGORITHMS FOR COMPUTATIONAL MESHES
SO SIAM JOURNAL ON SCIENTIFIC COMPUTING
LA English
DT Article
DE hashing; compact hash; parallel computing; AMR; GPU; cell-based adoptive
   mesh refinement
ID UNIVERSAL CLASSES; SCATTER STORAGE; FLUID-DYNAMICS; REFINEMENT;
   EQUATIONS; CODE
AB We employ compact hashing and the discrete properties of computational meshes to optimize spatial operations in scientific computing applications. Our target is to develop highly parallel compact hashing methods suitable for the fine-grained parallelism of GPU and MIC architectures that will scale to the next generation of computing systems. As a model, we apply spatial hashing methods to the problem of determining neighbor elements in adaptive mesh refinement (AMR) schemes. By applying memory savings techniques, we extend the perfect spatial hash algorithm to a compact hash by compressing the resulting sparse data structures. Using compact hashing and specific memory optimizations, we increase the range of problems that can benefit from our ideal O(n) algorithms. The spatial hash methods are tested and compared across a variety of architectures on both a randomly generated sample mesh and an existing cell-based AMR shallow-water hydrodynamics scheme. We demonstrate consistent speed-up and increased performance across every device tested and explore the ubiquitous application of spatial hashing in scientific computing.
C1 [Tumblin, Rebecka; Ahrens, Peter; Hartse, Sara; Robey, Robert W.] Los Alamos Natl Lab, Eulerian Applicat Grp XCP 2, Los Alamos, NM 87545 USA.
   [Tumblin, Rebecka] Univ Oregon, Inst Theoret Sci, Eugene, OR 97403 USA.
   [Ahrens, Peter] Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94709 USA.
   [Hartse, Sara] Brown Univ, Dept Comp Sci, Providence, RI 02912 USA.
RP Tumblin, R (reprint author), Los Alamos Natl Lab, Eulerian Applicat Grp XCP 2, Los Alamos, NM 87545 USA.
EM rtumblin@uoregon.edu; ptrahrens@gmail.com; sara.hartse@gmail.com;
   brobey@lanl.gov
FU Los Alamos National Laboratory Director's Office; National Nuclear
   Security Administration of the U.S. Department of Energy
   [DE-AC52-06NA25396]
FX This work was partially supported by the Los Alamos National Laboratory
   Director's Office. Los Alamos National Laboratory is operated by Los
   Alamos National Security, LLC, for the National Nuclear Security
   Administration of the U.S. Department of Energy under contract
   DE-AC52-06NA25396.
NR 26
TC 0
Z9 0
U1 2
U2 6
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 1
BP C31
EP C53
DI 10.1137/13093371X
PG 23
WC Mathematics, Applied
SC Mathematics
GA CD6PA
UT WOS:000351210200030
ER

PT S
AU Agranovsky, A
   Camp, D
   Joy, KI
   Childs, H
AF Agranovsky, Alexy
   Camp, David
   Joy, Kenneth I.
   Childs, Hank
BE Kao, DL
   Hao, MC
   Livingston, MA
   Wischgoll, T
TI Subsampling-Based Compression and Flow Visualization
SO VISUALIZATION AND DATA ANALYSIS 2015
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT 22nd Annual IS and T/SPIE Conference on Visualization and Data Analysis
   (VDA)
CY FEB 09-11, 2015
CL San Francisco, CA
SP Soc Imaging Sci & Technol, SPIE, Kitware Inc
DE In Situ; Sub-Sampling; Compression; Adaptive Budget; Flow Visualization
ID QUERY-DRIVEN VISUALIZATION; TIME-VARYING DATA; 2D VECTOR-FIELDS
AB As computational capabilities increasingly outpace disk speeds on leading supercomputers, scientists will, in turn, be increasingly unable to save their simulation data at its native resolution. One solution to this problem is to compress these data sets as they are generated and visualize the compressed results afterwards. We explore this approach, specifically subsampling velocity data and the resulting errors for particle advection-based flow visualization. We compare three techniques: random selection of subsamples, selection at regular locations corresponding to multi-resolution reduction, and introduce a novel technique for informed selection of subsamples. Furthermore, we explore an adaptive system which exchanges the subsampling budget over parallel tasks, to ensure that subsampling occurs at the highest rate in the areas that need it most. We perform supercomputing runs to measure the effectiveness of the selection and adaptation techniques. Overall, we find that adaptation is very effective, and, among selection techniques, our informed selection provides the most accurate results, followed by the multi-resolution selection, and with the worst accuracy coming from random subsamples.
C1 [Agranovsky, Alexy; Joy, Kenneth I.] Univ Calif Davis, Davis, CA 95616 USA.
   [Agranovsky, Alexy; Camp, David; Childs, Hank] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
   [Childs, Hank] Univ Oregon, Eugene, OR 97403 USA.
RP Agranovsky, A (reprint author), Univ Calif Davis, 1 Shields Ave, Davis, CA 95616 USA.
EM aagranovsky@ucdavis.edu; dcamp@lbl.gov; kijoy@ucdavis.edu;
   hchilds@uoregon.edu
NR 26
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 978-1-62841-487-5
J9 PROC SPIE
PY 2015
VL 9397
AR 93970J
DI 10.1117/12.2083251
PG 14
WC Computer Science, Theory & Methods; Engineering, Electrical &
   Electronic; Optics
SC Computer Science; Engineering; Optics
GA BC1NC
UT WOS:000350276200018
ER

PT S
AU Nugent, P
   Cao, Y
   Kasliwal, M
AF Nugent, Peter
   Cao, Yi
   Kasliwal, Mansi
BE Kao, DL
   Hao, MC
   Livingston, MA
   Wischgoll, T
TI The Palomar Transient Factory
SO VISUALIZATION AND DATA ANALYSIS 2015
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT 22nd Annual IS and T/SPIE Conference on Visualization and Data Analysis
   (VDA)
CY FEB 09-11, 2015
CL San Francisco, CA
SP Soc Imaging Sci & Technol, SPIE, Kitware Inc
DE Image Processing; Transient Detection; Machine Learning; Workflows
ID DISCOVERY; REDSHIFT
AB Astrophysics is transforming from a data-starved to a data-swamped discipline, fundamentally changing the nature of scientific inquiry and discovery. New technologies are enabling the detection, transmission, and storage of data of hitherto unimaginable quantity and quality across the electromagnetic, gravity and particle spectra. The observational data obtained during this decade alone will supersede everything accumulated over the preceding four thousand years of astronomy. Currently there are 4 large-scale photometric and spectroscopic surveys underway, each generating and/or utilizing hundreds of terabytes of data per year. Some will focus on the static universe while others will greatly expand our knowledge of transient phenomena. Maximizing the science from these programs requires integrating the processing pipeline with high-performance computing resources. These are coupled to large astrophysics databases while making use of machine learning algorithms with near real-time turnaround. Here we present an overview of one of these programs, the Palomar Transient Factory (PTF). We will cover the processing and discovery pipeline we developed at LBNL and NERSC for it and several of the great discoveries made during the 4 years of observations with PTF.
C1 [Nugent, Peter] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Cosmol Ctr, Berkeley, CA 94720 USA.
   [Nugent, Peter] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA.
   [Cao, Yi; Kasliwal, Mansi] CALTECH, Dept Astron, Pasadena, CA 91125 USA.
   [Kasliwal, Mansi] Carnegie Inst Sci, Observ, Pasadena, CA 91101 USA.
RP Nugent, P (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Cosmol Ctr, 1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM penugent@LBL.gov
NR 9
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 978-1-62841-487-5
J9 PROC SPIE
PY 2015
VL 9397
AR 939702
DI 10.1117/12.2085383
PG 7
WC Computer Science, Theory & Methods; Engineering, Electrical &
   Electronic; Optics
SC Computer Science; Engineering; Optics
GA BC1NC
UT WOS:000350276200002
ER

PT J
AU Billinge, SJL
   Miao, JW
AF Billinge, Simon J. L.
   Miao, Jianwei
TI Celebrating the past, looking to the future
SO ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
LA English
DT Editorial Material
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.
   [Miao, Jianwei] Univ Calif Los Angeles, Dept Phys & Astron, Los Angeles, CA 90095 USA.
   [Miao, Jianwei] Univ Calif Los Angeles, Calif NanoSyst Inst, Los Angeles, CA 90095 USA.
RP Billinge, SJL (reprint author), Columbia Univ, Dept Appl Phys & Appl Math, 200 Mudd,500 W 120th St, New York, NY 10027 USA.
NR 1
TC 4
Z9 4
U1 2
U2 9
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0108-7673
EI 1600-5724
J9 ACTA CRYSTALLOGR A
JI Acta Crystallogr. Sect. A
PD JAN
PY 2015
VL 71
BP 1
EP 2
DI 10.1107/S2053273314027685
PN 1
PG 2
WC Chemistry, Multidisciplinary; Crystallography
SC Chemistry; Crystallography
GA CC7KB
UT WOS:000350545100001
PM 25537382
ER

PT J
AU Ramadhar, TR
   Zheng, SL
   Chen, YS
   Clardy, J
AF Ramadhar, Timothy R.
   Zheng, Shao-Liang
   Chen, Yu-Sheng
   Clardy, Jon
TI Analysis of rapidly synthesized guest-filled porous complexes with
   synchrotron radiation: practical guidelines for the crystalline sponge
   method
SO ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
LA English
DT Article
ID X-RAY-STRUCTURE; SINGLE-CRYSTAL; SUPRAMOLECULAR SOLIDS;
   1,3-DIMETHYLCYCLOBUTADIENE; CONFINEMENT; MATRIX; CRYSTALLOGRAPHY
AB A detailed set of synthetic and crystallographic guidelines for the crystalline sponge method based upon the analysis of expediently synthesized crystal sponges using third-generation synchrotron radiation are reported. The procedure for the synthesis of the zinc-based metal-organic framework used in initial crystal sponge reports has been modified to yield competent crystals in 3 days instead of 2 weeks. These crystal sponges were tested on some small molecules, with two being unexpectedly difficult cases for analysis with in-house diffractometers in regard to data quality and proper space-group determination. These issues were easily resolved by the use of synchrotron radiation using data-collection times of less than an hour. One of these guests induced a single-crystal-to-single-crystal transformation to create a larger unit cell with over 500 non-H atoms in the asymmetric unit. This led to a non-trivial refinement scenario that afforded the best Flack x absolute stereochemical determination parameter to date for these systems. The structures did not require the use of PLATON/SQUEEZE or other solvent-masking programs, and are the highest-quality crystalline sponge systems reported to date where the results are strongly supported by the data. A set of guidelines for the entire crystallographic process were developed through these studies. In particular, the refinement guidelines include strategies to refine the host framework, locate guests and determine occupancies, discussion of the proper use of geometric and anisotropic displacement parameter restraints and constraints, and whether to perform solvent squeezing/masking. The single-crystal-to-single-crystal transformation process for the crystal sponges is also discussed. The presented general guidelines will be invaluable for researchers interested in using the crystalline sponge method at in-house diffraction or synchrotron facilities, will facilitate the collection and analysis of reliable high-quality data, and will allow construction of chemically and physically sensible models for guest structural determination.
C1 [Ramadhar, Timothy R.; Clardy, Jon] Harvard Univ, Sch Med, Dept Biol Chem & Mol Pharmacol, Boston, MA 02115 USA.
   [Zheng, Shao-Liang] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA.
   [Chen, Yu-Sheng] Univ Chicago, Adv Photon Source, ChemMatCARS, Ctr Adv Radiat Sources,Argonne Natl Lab, Argonne, IL 60439 USA.
RP Clardy, J (reprint author), Harvard Univ, Sch Med, Dept Biol Chem & Mol Pharmacol, 240 Longwood Ave, Boston, MA 02115 USA.
EM jon_clardy@hms.harvard.edu
OI Ramadhar, Timothy/0000-0002-7063-5445
FU National Institutes of Health [R01-GM086258, U19-AI109673,
   F32-GM108415]; Divisions of Chemistry (CHE) and Materials Research
   (DMR), National Science Foundation [NSF/CHE-1346572]; US DOE
   [DE-AC02-06CH11357]
FX We are grateful for financial support through the National Institutes of
   Health (R01-GM086258 and U19-AI109673 to JC and F32-GM108415 to TRR).
   ChemMatCARS Sector 15 is principally supported by the Divisions of
   Chemistry (CHE) and Materials Research (DMR), National Science
   Foundation, under grant No. NSF/CHE-1346572. Use of the Advanced Photon
   Source, an Office of Science User Facility operated for the US
   Department of Energy (DOE) Office of Science by Argonne National
   Laboratory, was supported by the US DOE under Contract No.
   DE-AC02-06CH11357. We thank Dr Christine Beemelmanns for preliminary
   studies on the synthesis of the MOF complexes. Finally, we thank both
   reviewers for their helpful insights and discussion during the
   peer-review process for this manuscript.
NR 43
TC 22
Z9 22
U1 3
U2 32
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0108-7673
EI 1600-5724
J9 ACTA CRYSTALLOGR A
JI Acta Crystallogr. Sect. A
PD JAN
PY 2015
VL 71
BP 46
EP 58
DI 10.1107/S2053273314019573
PN 1
PG 13
WC Chemistry, Multidisciplinary; Crystallography
SC Chemistry; Crystallography
GA CC7KB
UT WOS:000350545100007
PM 25537388
ER

PT J
AU Grzonka, D
   Kilian, K
   Ritman, J
   Sefzick, T
   Oelert, W
   Diermaier, M
   Widmann, E
   Zmeskal, J
   Glowacz, B
   Moskal, P
   Zielinski, M
   Wolke, M
   Nadel-Turonski, P
   Carmignotto, M
   Horn, T
   Mkrtchyan, H
   Asaturyan, A
   Mkrtchyan, A
   Tadevosyan, V
   Zhamkochyan, S
   Malbrunot-Ettenauer, S
   Eyrich, W
   Hauenstein, F
   Zink, A
AF Grzonka, D.
   Kilian, K.
   Ritman, J.
   Sefzick, T.
   Oelert, W.
   Diermaier, M.
   Widmann, E.
   Zmeskal, J.
   Glowacz, B.
   Moskal, P.
   Zielinski, M.
   Wolke, M.
   Nadel-Turonski, P.
   Carmignotto, M.
   Horn, T.
   Mkrtchyan, H.
   Asaturyan, A.
   Mkrtchyan, A.
   Tadevosyan, V.
   Zhamkochyan, S.
   Malbrunot-Ettenauer, S.
   Eyrich, W.
   Hauenstein, F.
   Zink, A.
TI SEARCH FOR POLARIZATION EFFECTS IN THE ANTIPROTON PRODUCTION PROCESS
SO ACTA PHYSICA POLONICA B
LA English
DT Article
ID COULOMB-NUCLEAR INTERFERENCE; PP ELASTIC-SCATTERING; P(P)OVER-BAR
   INTERACTION; PROTON; BEAMS; REGION; GEV/C; FACILITY
AB For the production of a polarized antiproton beam, various methods have been suggested including the possibility that antiprotons may be produced polarized which will be checked experimentally. The polarization of antiprotons produced under typical conditions for antiproton beam preparation will be measured at the CERN/PS. If the production process creates some polarization, a polarized antiproton beam could be prepared by a rather simple modification of the antiproton beam facility. The detection setup and the expected experimental conditions are described.
C1 [Grzonka, D.; Kilian, K.; Ritman, J.; Sefzick, T.] Forschungszentrum Julich, Inst Kernphys, D-52425 Julich, Germany.
   [Oelert, W.] Johannes Gutenberg Univ Mainz, D-55099 Mainz, Germany.
   [Diermaier, M.; Widmann, E.; Zmeskal, J.] Stefan Meyer Inst Subatomare Phys, A-1090 Vienna, Austria.
   [Glowacz, B.; Moskal, P.; Zielinski, M.] Jagiellonian Univ, Inst Phys, PL-30348 Krakow, Poland.
   [Wolke, M.] Uppsala Univ, Dept Phys & Astron, S-75120 Uppsala, Sweden.
   [Nadel-Turonski, P.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA.
   [Carmignotto, M.; Horn, T.] Catholic Univ Amer, Dept Phys, Washington, DC 20064 USA.
   [Mkrtchyan, H.; Asaturyan, A.; Mkrtchyan, A.; Tadevosyan, V.; Zhamkochyan, S.] AI Alikhanyan Sci Lab, Yerevan 0036, Armenia.
   [Malbrunot-Ettenauer, S.] CERN, Dept Phys, CH-1211 Genve 23, Switzerland.
   [Eyrich, W.; Hauenstein, F.; Zink, A.] Univ Erlangen Nurnberg, D-91058 Erlangen, Germany.
RP Grzonka, D (reprint author), Forschungszentrum Julich, Inst Kernphys, D-52425 Julich, Germany.
RI Widmann, Eberhard/G-2545-2011; Zielinski, Marcin/B-6768-2014; Moskal,
   Pawel/S-9151-2016
OI Widmann, Eberhard/0000-0003-0486-6023; Zielinski,
   Marcin/0000-0002-9540-9911; Moskal, Pawel/0000-0002-4229-3548
FU Polish National Science Centre [2011/03/N/ST2/02653]; Polish Ministry of
   Science and Higher Education [393/E-338/STYP/8/2013]; DAAD Exchange
   Programme (PPP-Polen)
FX This work was supported partially by the Polish National Science Centre
   through the Grant No. 2011/03/N/ST2/02653, and by the Polish Ministry of
   Science and Higher Education through grant No. 393/E-338/STYP/8/2013,
   and by DAAD Exchange Programme 2015 (PPP-Polen).
NR 33
TC 1
Z9 1
U1 0
U2 0
PU WYDAWNICTWO UNIWERSYTETU JAGIELLONSKIEGO
PI KRAKOW
PA UL GRODZKA 26, KRAKOW, 31044, POLAND
SN 0587-4254
EI 1509-5770
J9 ACTA PHYS POL B
JI Acta Phys. Pol. B
PD JAN
PY 2015
VL 46
IS 1
BP 191
EP 201
DI 10.5506/APhysPolB.46.191
PG 11
WC Physics, Multidisciplinary
SC Physics
GA CC5QR
UT WOS:000350416900025
ER

PT J
AU Damin, CA
   Nguyen, VHT
   Niyibizi, AS
   Smith, EA
AF Damin, Craig A.
   Nguyen, Vy H. T.
   Niyibizi, Auguste S.
   Smith, Emily A.
TI Application of scanning angle Raman spectroscopy for determining the
   location of buried polymer interfaces with tens of nanometer precision
SO ANALYST
LA English
DT Article
ID TOTAL INTERNAL-REFLECTION; HOMOGENEOUS MOLECULAR PROFILES; OPTICAL
   WAVE-GUIDES; THIN-FILM; DEPTH RESOLUTION; INTEGRATED-OPTICS; MICROSCOPY;
   SCATTERING; INTERFEROMETRY; THICKNESS
AB Near-infrared scanning angle (SA) Raman spectroscopy was utilized to determine the interface location in bilayer films (a stack of two polymer layers) of polystyrene (PS) and polycarbonate (PC). Finite-difference-time- domain (FDTD) calculations of the sum square electric field (SSEF) for films with total bilayer thicknesses of 1200-3600 nm were used to construct models for simultaneously measuring the film thickness and the location of the buried interface between the PS and PC layers. Samples with total thicknesses of 1320, 1890, 2300, and 2750 nm and varying PS/PC interface locations were analyzed using SA Raman spectroscopy. Comparing SA Raman spectroscopy and optical profilometry measurements, the average percent difference in the total bilayer thickness was 2.0% for films less than similar to 2300 nm thick. The average percent difference in the thickness of the PS layer, which reflects the interface location, was 2.5% when the PS layer was less than similar to 1800 nm. SA Raman spectroscopy has been shown to be a viable, non-destructive method capable of determining the total bilayer thickness and buried interface location for bilayer samples consisting of thin polymer films with comparable indices of refraction.
C1 [Damin, Craig A.; Nguyen, Vy H. T.; Niyibizi, Auguste S.; Smith, Emily A.] US DOE, Ames Lab, Ames, IA 50011 USA.
   [Damin, Craig A.; Nguyen, Vy H. T.; Smith, Emily A.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA.
RP Smith, EA (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA.
EM esmith1@iastate.edu
OI Smith, Emily/0000-0001-7438-7808
FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of
   Chemical Sciences, Geosciences, and Biosciences through Ames Laboratory;
   U.S. Department of Energy by Iowa State University [DE-AC02-07CH11358]
FX This research is supported by the U.S. Department of Energy, Office of
   Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and
   Biosciences through Ames Laboratory. The Ames Laboratory is operated for
   the U.S. Department of Energy by Iowa State University under Contract
   No. DE-AC02-07CH11358. The authors thank Wyman Martinek for his
   assistance with the optical profilometry measurements.
NR 50
TC 1
Z9 1
U1 0
U2 9
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 6
BP 1955
EP 1964
DI 10.1039/c4an02240h
PG 10
WC Chemistry, Analytical
SC Chemistry
GA CC7UH
UT WOS:000350573400029
PM 25669718
ER

PT J
AU Hasegawa, H
   Sonnerup, BUO
   Eriksson, S
   Nakamura, TKM
   Kawano, H
AF Hasegawa, H.
   Sonnerup, B. U. Oe.
   Eriksson, S.
   Nakamura, T. K. M.
   Kawano, H.
TI Dual-spacecraft reconstruction of a three-dimensional magnetic flux rope
   at the Earth's magnetopause
SO ANNALES GEOPHYSICAE
LA English
DT Article
DE Magnetospheric physics; magnetopause cusp and boundary layers; space
   plasma physics; magnetic reconnection; instruments and techniques
ID LATITUDE BOUNDARY-LAYER; CLUSTER OBSERVATIONS; TRANSFER EVENTS; FIELD
   TOPOLOGY; NULL POINTS; SOLAR-WIND; X-LINE; RECONNECTION; PLASMA;
   MAGNETOMETER
AB We present the first results of a data analysis method, developed by Sonnerup and Hasegawa (2011), for reconstructing three-dimensional (3-D), magnetohydrostatic structures from data taken as two closely spaced satellites traverse the structures. The method is applied to a magnetic flux transfer event (FTE), which was encountered on 27 June 2007 by at least three (TH-C, TH-D, and TH-E) of the five THEMIS probes near the subsolar magnetopause. The FTE was sandwiched between two oppositely directed reconnection jets under a southward interplanetary magnetic field condition, consistent with its generation by multiple X-line reconnection. The recovered 3-D field indicates that a magnetic flux rope with a diameter of similar to 3000 km was embedded in the magnetopause. The FTE flux rope had a significant 3-D structure, because the 3-D field reconstructed from the data from TH-C and TH-D (separated by similar to 390 km) better predicts magnetic field variations actually measured along the TH-E path than does the 2-D Grad-Shafranov reconstruction using the data from TH-C (which was closer to TH-E than TH-D and was at similar to 1250 km from TH-E). Such a 3D nature suggests that the field lines reconnected at the two X-lines on both sides of the flux rope are entangled in a complicated way through their interaction with each other. The generation process of the observed 3-D flux rope is discussed on the basis of the reconstruction results and the pitch-angle distribution of electrons observed in and around the FTE.
C1 [Hasegawa, H.] Japan Aerosp Explorat Agcy, Inst Space & Astronaut Sci, Sagamihara, Kanagawa 2298510, Japan.
   [Sonnerup, B. U. Oe.] Dartmouth Coll, Thayer Sch Engn, Hanover, NH 03755 USA.
   [Eriksson, S.] Univ Colorado, Atmospher & Space Phys Lab, Boulder, CO 80309 USA.
   [Nakamura, T. K. M.] Los Alamos Natl Lab, Computat Phys Div X, Los Alamos, NM USA.
   [Kawano, H.] Kyushu Univ, Int Ctr Space Weather Sci & Educ, Fukuoka 812, Japan.
RP Hasegawa, H (reprint author), Japan Aerosp Explorat Agcy, Inst Space & Astronaut Sci, 3-1-1 Yoshinodai, Sagamihara, Kanagawa 2298510, Japan.
EM hase@stp.isas.jaxa.jp
RI Hasegawa, Hiroshi/A-1192-2007; 
OI Hasegawa, Hiroshi/0000-0002-1172-021X; Eriksson,
   Stefan/0000-0002-5619-1577
FU JSPS [24740337]; NASA [NNX14AC38G]
FX The authors thank the THEMIS team for successful management and
   operation of the mission and for allowing our use of the data from the
   ESA and FGM instruments. Work by H. Hasegawa at JAXA was supported by
   JSPS Grant-in-Aid for Scientific Research KAKENHI grant no. 24740337.
   Work at Dartmouth College was partially supported by NASA grant
   NNX14AC38G.
NR 65
TC 3
Z9 3
U1 2
U2 9
PU COPERNICUS GESELLSCHAFT MBH
PI GOTTINGEN
PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY
SN 0992-7689
EI 1432-0576
J9 ANN GEOPHYS-GERMANY
JI Ann. Geophys.
PY 2015
VL 33
IS 2
BP 169
EP 184
DI 10.5194/angeo-33-169-2015
PG 16
WC Astronomy & Astrophysics; Geosciences, Multidisciplinary; Meteorology &
   Atmospheric Sciences
SC Astronomy & Astrophysics; Geology; Meteorology & Atmospheric Sciences
GA CC7OY
UT WOS:000350559000002
ER

PT J
AU Warren, JM
   Jensen, AM
   Medlyn, BE
   Norby, RJ
   Tissue, DT
AF Warren, Jeffrey M.
   Jensen, Anna M.
   Medlyn, Belinda E.
   Norby, Richard J.
   Tissue, David T.
TI Carbon dioxide stimulation of photosynthesis in Liquidambar styraciflua
   is not sustained during a 12-year field experiment
SO AOB PLANTS
LA English
DT Article
DE Acclimation; down-regulation; free-air CO2 enrichment; nitrogen
   limitation; sweetgum
ID AIR CO2 ENRICHMENT; ELEVATED ATMOSPHERIC CO2; PROGRESSIVE NITROGEN
   LIMITATION; PINUS-TAEDA; TEMPERATE FOREST; LOBLOLLY-PINE; STOMATAL
   CONDUCTANCE; USE EFFICIENCY; LEAF PHOTOSYNTHESIS; DECIDUOUS FOREST
AB Elevated atmospheric CO2 (eCO(2)) often increases photosynthetic CO2 assimilation (A) in field studies of temperate tree species. However, there is evidence that A may decline through time due to biochemical and morphological acclimation, and environmental constraints. Indeed, at the free-air CO2 enrichment (FACE) study in Oak Ridge, Tennessee, A was increased in 12-year-old sweetgum trees following 2 years of similar to 40 % enhancement of CO2. A was re-assessed a decade later to determine if the initial enhancement of photosynthesis by eCO(2) was sustained through time. Measurements were conducted at prevailing CO2 and temperature on detached, re-hydrated branches using a portable gas exchange system. Photosynthetic CO2 response curves (A versus the CO2 concentration in the intercellular air space (Ci); or A-Ci curves) were contrasted with earlier measurements using leaf photosynthesis model equations. Relationships between light-saturated photosynthesis (Asat), maximum electron transport rate (Jmax), maximum Rubisco activity (Vcmax), chlorophyll content and foliar nitrogen (N) were assessed. In 1999, Asat for eCO(2) treatmentswas 15.4+ 0.8 mmol m 22 s 21, 22 % higher than aCO(2) treatments (P, 0.01). By 2009, Asat declined to,50 % of 1999 values, and there was no longer a significant effect of eCO(2) (Asat similar to 6.9 or 5.7+ 0.7 mmol m 22 s 21 for eCO(2) or aCO(2), respectively). In 1999, there was no treatment effect on area-based foliar N; however, by 2008, N content in eCO(2) foliage was 17 % less than that in aCO(2) foliage. Photosynthetic N-use efficiency (Asat : N) was greater in eCO(2) in 1999 resulting in greater Asat despite similar N content, but the enhanced efficiency in eCO(2) trees was lost as foliar N declined to sub-optimal levels. There was no treatment difference in the declining linear relationships between Jmax or Vcmax with declining N, or in the ratio of Jmax : Vcmax through time. Results suggest that the initial enhancement of photosynthesis to elevated CO2 will not be sustained through time if N becomes limited.
C1 [Warren, Jeffrey M.; Jensen, Anna M.; Norby, Richard J.] Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN 37831 USA.
   [Warren, Jeffrey M.; Jensen, Anna M.; Norby, Richard J.] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA.
   [Medlyn, Belinda E.] Macquarie Univ, Sch Biol Sci, Sydney, NSW 2019, Australia.
   [Tissue, David T.] Univ Western Sydney, Hawkesbury Inst Environm, Richmond, NSW 2753, Australia.
RP Warren, JM (reprint author), Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN 37831 USA.
EM warrenjm@ornl.gov
RI Warren, Jeffrey/B-9375-2012; Norby, Richard/C-1773-2012
OI Warren, Jeffrey/0000-0002-0680-4697; Norby, Richard/0000-0002-0238-9828
FU UT-Battelle, LLC [DE-AC05-00OR22725]; US Department of Energy
FX The authors appreciate fieldwork and facility maintenance from Joanne
   Childs (arbornaut), Cassandra Bruno, Jeff Riggs and Danny Sluss, and
   data from Colleen Iversen and Carla Gunderson. This manuscript has been
   authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with
   the US Department of Energy. The United States Government retains and
   the publisher, by accepting the article for publication, acknowledges
   that the United States Government retains a nonexclusive, paid-up,
   irrevocable, world-wide license to publish or reproduce the published
   form of this manuscript, or allow others to do so, for United States
   Government purposes. The Department of Energy will provide public access
   to these results of federally sponsored research in accordance with the
   DOE Public Access Plan
   (http://energy.gov/downloads/doe-public-access-plan).
NR 76
TC 7
Z9 8
U1 13
U2 54
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 2041-2851
J9 AOB PLANTS
JI Aob Plants
PY 2015
VL 7
AR plu074
DI 10.1093/aobpla/plu074
PG 13
WC Plant Sciences
SC Plant Sciences
GA CC7OT
UT WOS:000350558500001
ER

PT J
AU Anderson-Cook, CM
AF Anderson-Cook, Christine M.
TI Opportunities to empower statisticians in emerging areas
SO APPLIED STOCHASTIC MODELS IN BUSINESS AND INDUSTRY
LA English
DT Article
DE Statistical engineering; meta-analysis; multiple data sources; resource
   allocation; decision making
ID COMPLEX-SYSTEMS; RELIABILITY; OPTIMIZATION; CALIBRATION
AB Statistics has long played an important role in impacting the practices of business and industry. As data collection strategies become more automated and first-principles scientific modeling with computer codes becomes more sophisticated, statistics has the opportunity to evolve and further contribute to the bottom line. Thinking about statistics as a set of tools to be applied piecemeal to a complex problem can be limiting. The emerging discussion about statistical engineering (as proposed by Roger Hoerl and Ronald Snee in Quality Progress, 2010) provides a framework for formalizing the role of statistics in a broader set of applications. Expanding how we think about data collection through resource allocation with multiple possible data types; combining data with first principles models of underlying science and engineering phenomena; and focusing on the multiple facets of the decision-making processall represent opportunities to expand the impact and influence of statistics. Statisticians have the opportunity to embrace these new opportunities to expand our sphere of influence and make broader contributions. Examples from collaborative efforts with subject matter experts at Los Alamos National Laboratory are presented to illustrate these emerging areas. Copyright (c) 2014 John Wiley & Sons, Ltd.
C1 Los Alamos Natl Lab, Stat Sci Grp, Los Alamos, NM 87545 USA.
RP Anderson-Cook, CM (reprint author), Los Alamos Natl Lab, Stat Sci Grp, Los Alamos, NM 87545 USA.
EM c-and-cook@lanl.gov
NR 34
TC 1
Z9 1
U1 0
U2 4
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1524-1904
EI 1526-4025
J9 APPL STOCH MODEL BUS
JI Appl. Stoch. Models. Bus. Ind.
PD JAN-FEB
PY 2015
VL 31
IS 1
SI SI
BP 3
EP 11
DI 10.1002/asmb.2067
PG 9
WC Operations Research & Management Science; Mathematics, Interdisciplinary
   Applications; Statistics & Probability
SC Operations Research & Management Science; Mathematics
GA CC6BX
UT WOS:000350450700002
ER

PT J
AU Anderson-Cook, CM
AF Anderson-Cook, Christine M.
TI Rejoinder to 'Opportunities to empower statisticians in emerging areas'
SO APPLIED STOCHASTIC MODELS IN BUSINESS AND INDUSTRY
LA English
DT Editorial Material
DE statistical engineering; meta-analysis; multiple data sources
C1 Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Anderson-Cook, CM (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
EM c-and-cook@lanl.gov
NR 0
TC 0
Z9 0
U1 0
U2 1
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1524-1904
EI 1526-4025
J9 APPL STOCH MODEL BUS
JI Appl. Stoch. Models. Bus. Ind.
PD JAN-FEB
PY 2015
VL 31
IS 1
SI SI
BP 15
EP 15
DI 10.1002/asmb.2070
PG 1
WC Operations Research & Management Science; Mathematics, Interdisciplinary
   Applications; Statistics & Probability
SC Operations Research & Management Science; Mathematics
GA CC6BX
UT WOS:000350450700004
ER

PT J
AU Chu, HH
   Yen, CW
   Hayden, SC
AF Chu, Hunghao
   Yen, Chun-Wan
   Hayden, Steven C.
TI Fabrication of Biosensing Surfaces Using Adhesive Polydopamine
SO BIOTECHNOLOGY PROGRESS
LA English
DT Article
DE biosensing; functional surface coating; SERS; polydopamine; gold
   nanoparticles
ID MUSSEL-INSPIRED POLYDOPAMINE; MULTIFUNCTIONAL COATINGS; GOLD
   NANOPARTICLES; VERSATILE PLATFORM; GRAPHENE SHEETS; DOPAMINE; SCAFFOLD;
   POLYMERIZATION; HYBRID
AB Dopamine can be induced to polymerize on a variety of substrates, providing a robust and bioinspired surface coating that can be used to tune substrate surface properties and to sequester other species at the interface. We first exploit the facile nature of this surface modification procedure to generate an array of polydopamine that, in conjunction with fluorescent tags, provides the ability to detect multiple protein targets simultaneously and with great specificity. We then demonstrate the use of polydopamine as a matrix to confine gold nanoparticles at the surface of glass and graphene substrates. The nanoparticles (NPs) are used to template further gold nanoparticle growth in situ at the interface; subsequent calcination to remove the polydopamine matrix and sinter the NPs generates a highly active surface enhanced Raman scattering surface that allows for sensitive molecular detection. These varied uses in surface modification/biosensing demonstrate the utility of polydopamine as a functional surface modification for control of physical and electronic properties at the interface. (c) 2014 American Institute of Chemical Engineers Biotechnol. Prog., 31:299-306, 2015
C1 [Chu, Hunghao] Childrens Hosp, Dept Anesthesiol, Boston, MA 02115 USA.
   [Chu, Hunghao] MIT, Koch Inst Integrat Canc Res, Cambridge, MA 02139 USA.
   [Yen, Chun-Wan] MIT, Inst Med Engn & Sci, Cambridge, MA 02139 USA.
   [Hayden, Steven C.] Los Alamos Natl Lab, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA.
RP Chu, HH (reprint author), Childrens Hosp, Dept Anesthesiol, 300 Longwood Ave, Boston, MA 02115 USA.
EM hunghao.chu@childrens.harvard.edu
NR 38
TC 2
Z9 2
U1 8
U2 77
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 8756-7938
EI 1520-6033
J9 BIOTECHNOL PROGR
JI Biotechnol. Prog.
PD JAN-FEB
PY 2015
VL 31
IS 1
BP 299
EP 306
DI 10.1002/btpr.1991
PG 8
WC Biotechnology & Applied Microbiology; Food Science & Technology
SC Biotechnology & Applied Microbiology; Food Science & Technology
GA CC3KR
UT WOS:000350247900034
PM 25219782
ER

PT J
AU Kuhl, AL
AF Kuhl, A. L.
TI On the structure of self-similar detonation waves in TNT charges
SO COMBUSTION EXPLOSION AND SHOCK WAVES
LA English
DT Article
DE detonation waves in TNT; phase-plane method; similarity solution; CJ
   conditions; species concentrations
ID SIMILAR BLAST WAVES
AB A phase-plane method is proposed to model flow fields bounded by constant-velocity detonation waves propagating in TNT charges. Similarity transformations are used to formulate the problem in the phase plane of non-dimensional sound speed Z versus non-dimensional velocity F. The formulation results in two coupled ordinary differential equations that are solved simultaneously. The solution corresponds to an integral curve Z(F) in the phase plane, starting at the Chapman-Jouguet (CJ) point and terminating at the singularity A, which is the sonic point within the wave. The system is closed by computing thermodynamic variables along the expansion isentrope passing through the CJ point, forming, in effect, the complete equation of state of the thermodynamic system. The CJ condition and isentropic states are computed by the Cheetah thermodynamic code. Solutions are developed for planar, cylindrical, and spherical detonations. Species profiles are also computed; carbon graphite is found to be the predominant component (a parts per thousand 10 mol/kg). The similarity solution is used to initialize a 1D gas-dynamic simulation that predicts the initial expansion of the detonation products and the formation of a blast wave in air. Such simulations provide an insight into the thermodynamic states and species concentrations that create the initial optical emissions from TNT fireballs.
C1 Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Kuhl, AL (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
EM kuhl2@llnl.gov
FU U.S. Department of Energy by Lawrence Livermore National Laboratory
   [DE-AC52-07NA27344]; Department of Homeland Security ST
   [HSHQPM-10-X-00070]
FX This work was performed under the auspices of the U.S. Department of
   Energy by Lawrence Livermore National Laboratory (Contract No.
   DE-AC52-07NA27344) and the Department of Homeland Security S&T (Contract
   No. HSHQPM-10-X-00070). Their support is gratefully appreciated.
NR 18
TC 0
Z9 0
U1 4
U2 7
PU MAIK NAUKA/INTERPERIODICA/SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA
SN 0010-5082
EI 1573-8345
J9 COMBUST EXPLO SHOCK+
JI Combust. Explos.
PD JAN
PY 2015
VL 51
IS 1
BP 72
EP 79
DI 10.1134/S0010508215010074
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary;
   Engineering, Chemical; Materials Science, Multidisciplinary
SC Thermodynamics; Energy & Fuels; Engineering; Materials Science
GA CC4VW
UT WOS:000350353700007
ER

PT J
AU Giannopoulos, DP
   Wilson-Konderka, C
   Gagnon, KJ
   Teat, SJ
   Escuer, A
   Metallinos, C
   Stamatatos, TC
AF Giannopoulos, Dimosthenis P.
   Wilson-Konderka, Cody
   Gagnon, Kevin J.
   Teat, Simon J.
   Escuer, Albert
   Metallinos, Costa
   Stamatatos, Theocharis C.
TI Synthesis and first use of pyridine-2,6-diylbis(pyrazine-2-ylmethanone)
   in metal cluster chemistry: a {(Mn3Na2)-Na-III} complex with an ideal
   trigonal bipyramidal geometry
SO DALTON TRANSACTIONS
LA English
DT Article
ID SINGLE-MOLECULE MAGNETS; OXYGEN-EVOLVING COMPLEX; CENTERED MANGANESE
   COMPLEXES; HIGH-SPIN MOLECULES; CRYSTAL-STRUCTURES; DI-2-PYRIDYL KETONE;
   HIGH-NUCLEARITY; PHOTOSYSTEM-II; CHAIN MAGNET; CU-II
AB The successful organic synthesis of a new dipyrazole/pyridine-dicarbonyl organic molecule, namely pyridine-2,6-diylbis(pyrazine-2-ylmethanone) [(pz)CO(py)CO(pz)], followed by its employment in Mn coordination chemistry has yielded the neutral cluster compound [Mn3Na2O(N-3)(3)(L)(3)] (1), where L2- is the (pz) C-(CH2COCH3)(O-)(py)C(CH2COCH3)(O-)(pz)dianion. The latter group was formed in situ, presumably by the nucleophilic attack of the carbanion -CH2COCH3 to the carbonyl carbon atoms of (pz) CO(py) CO( pz), in the presence of Mnn+ ions under basic conditions and in solvent Me2CO. Complex 1 possesses an almost ideal trigonal bipyramidal topology, with the two Na+ ions occupying the apical positions and the three Mn-III ions residing in the equatorial trigonal plane. The bridging ligation about the metal ions is provided by a mu(3)-O-2-ion and six mu-OR-groups from the L-2-ligand, while peripheral ligation is completed by three terminal azido groups and the pyridine N and carbonyl O atoms of L2-. Magnetic susceptibility studies revealed the presence of predominant antiferromagnetic exchange interactions between the paramagnetic Mn-III centres; the use of an anisotropic, equilateral Mn-3(III) triangle model allowed us to fit the magnetic data and obtain the best-fit parameters: J = -10.8 cm(-1), D = -5.3 cm(-1), and g = 1.99. The combined results demonstrate the rich chemical reactivity of carbonyl groups and the ability of poly-ketone ligands to stabilize cluster compounds with unprecedented structural motifs and interesting architectures.
C1 [Giannopoulos, Dimosthenis P.; Wilson-Konderka, Cody; Metallinos, Costa; Stamatatos, Theocharis C.] Brock Univ, Dept Chem, St Catharines, ON L2S 3A1, Canada.
   [Gagnon, Kevin J.; Teat, Simon J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
   [Escuer, Albert] Univ Barcelona, Dept Quim Inorgan, E-08028 Barcelona, Spain.
RP Stamatatos, TC (reprint author), Brock Univ, Dept Chem, St Catharines, ON L2S 3A1, Canada.
EM tstamatatos@brocku.ca
RI Escuer, Albert/L-4706-2014
OI Escuer, Albert/0000-0002-6274-6866
FU Brock University; NSERC; CICYT [CTQ2009-07264]; Excellence in Research
   ICREA-Academia Award; Office of Science, Office of Basic Energy Sciences
   of the U.S. Department of Energy [DE-AC02-05CH11231]
FX This work was supported by Brock University and NSERC Discovery Grant
   (Th.C.S and C.M), the CICYT (project CTQ2009-07264) and Excellence in
   Research ICREA-Academia Award (to A.E). The Advance 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. C.W.-K. would like to thank Prof. Tomas Hudlicky for
   assistance with the purification of L-2 and (pz)CO(py)CO(pz).
NR 78
TC 0
Z9 0
U1 1
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 9
BP 4318
EP 4327
DI 10.1039/c4dt03666b
PG 10
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CB9ZI
UT WOS:000349993400048
PM 25639266
ER

PT J
AU Reu, PL
   Sweatt, W
   Miller, T
   Fleming, D
AF Reu, P. L.
   Sweatt, W.
   Miller, T.
   Fleming, D.
TI Camera System Resolution and its Influence on Digital Image Correlation
SO EXPERIMENTAL MECHANICS
LA English
DT Article
DE Digital image correlation; Uncertainty quantification; Optical
   measurements; Full-field measurement; Lens resolution
ID INTENSITY PATTERN NOISE; ERRORS; STRAIN; INTERPOLATION
AB Digital image correlation (DIC) uses images from a camera and lens system to make quantitative measurements of the shape, displacement, and strain of test objects. This increasingly popular method has had little research on the influence of the imaging system resolution on the DIC results. This paper investigates the entire imaging system and studies how both the camera and lens resolution influence the DIC results as a function of the system Modulation Transfer Function (MTF). It will show that when making spatial resolution decisions (including speckle size) the resolution limiting component should be considered. A consequence of the loss of spatial resolution is that the DIC uncertainties will be increased. This is demonstrated using both synthetic and experimental images with varying resolution. The loss of image resolution and DIC accuracy can be compensated for by increasing the subset size, or better, by increasing the speckle size. The speckle-size and spatial resolution are now a function of the lens resolution rather than the more typical assumption of the pixel size. The paper will demonstrate the tradeoffs associated with limited lens resolution.
C1 [Reu, P. L.; Sweatt, W.; Miller, T.; Fleming, D.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Reu, PL (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM plreu@sandia.gov
FU United States Department of Energy's National Nuclear Security
   Administration [DE-AC04-94AL85000]
FX Sandia is a multiprogram laboratory operated by Sandia Corporation, a
   Lockheed Martin Company, for the United States Department of Energy's
   National Nuclear Security Administration under contract No.
   DE-AC04-94AL85000.
NR 19
TC 6
Z9 6
U1 3
U2 15
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 0014-4851
EI 1741-2765
J9 EXP MECH
JI Exp. Mech.
PD JAN
PY 2015
VL 55
IS 1
SI SI
BP 9
EP 25
DI 10.1007/s11340-014-9886-y
PG 17
WC Materials Science, Multidisciplinary; Mechanics; Materials Science,
   Characterization & Testing
SC Materials Science; Mechanics
GA CC3LX
UT WOS:000350251700002
ER

PT J
AU Lin, YZ
   Huang, LJ
AF Lin, Youzuo
   Huang, Lianjie
TI Acoustic- and elastic-waveform inversion using a modified
   total-variation regularization scheme
SO GEOPHYSICAL JOURNAL INTERNATIONAL
LA English
DT Article
DE Numerical solutions; Inverse theory; Numerical approximations and
   analysis; Non-linear differential equations; Body waves; Seismic
   tomography; Computational seismology
ID IMAGE-RECONSTRUCTION; SEISMIC DATA; TIME; INFORMATION; RESTORATION;
   TOMOGRAPHY; ALGORITHMS
AB Subsurface velocities within the Earth often contain piecewise-constant structures with sharp interfaces. Acoustic-and elastic-waveform inversion (AEWI) usually produces smoothed inversion results of subsurface geophysical properties. We develop novel AEWI methods using a modified total-variation regularization scheme to preserve sharp interfaces in piecewise-constant structures and improve the accuracy of compressional-and shear wave velocity inversion. We use an alternating-minimization algorithm to solve the minimization problem of our new waveform inversion methods. We decouple the original optimization problem into two simple subproblems: a standard waveform inversion subproblem with the Tikhonov regularization and a standard L-2-TV subproblem. We solve these two subproblems separately using the non-linear conjugate-gradient and split-Bregman iterative methods. The computational costs of our new waveform inversion methods using the modified total-variation regularization scheme are comparable to those of conventional waveform inversion approaches. Our numerical examples using synthetic seismic reflection data show that our new methods not only preserve sharp interfaces of subsurface structures, but also significantly improve the accuracy of compressional-and shear wave velocity inversion.
C1 [Lin, Youzuo; Huang, Lianjie] Los Alamos Natl Lab, Geophys Grp, Los Alamos, NM 87545 USA.
RP Lin, YZ (reprint author), Los Alamos Natl Lab, Geophys Grp, MS D452, Los Alamos, NM 87545 USA.
EM ylin@lanl.gov
FU U.S. Department of Energy [DE-AC52-06NA25396]
FX This work was supported the U.S. Department of Energy through contract
   DE-AC52-06NA25396 to Los Alamos National Laboratory (LANL). The
   computation was performed on supercomputers provided by LANL's
   Institutional Computing Program. We thank Dr John Queen of Hi-Q
   Geophysical Inc. for providing us with a velocity model of the Brady's
   EGS field. We thank Antoine Guitton and an anonymous reviewer for their
   valuable comments.
NR 40
TC 6
Z9 6
U1 1
U2 6
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 0956-540X
EI 1365-246X
J9 GEOPHYS J INT
JI Geophys. J. Int.
PD JAN
PY 2015
VL 200
IS 1
BP 489
EP 502
DI 10.1093/gji/ggu393
PG 14
WC Geochemistry & Geophysics
SC Geochemistry & Geophysics
GA CC0QU
UT WOS:000350041600035
ER

PT J
AU Elliott, J
   Muller, C
   Deryng, D
   Chryssanthacopoulos, J
   Boote, KJ
   Buchner, M
   Foster, I
   Glotter, M
   Heinke, J
   Iizumi, T
   Izaurralde, RC
   Mueller, ND
   Ray, DK
   Rosenzweig, C
   Ruane, AC
   Sheffield, J
AF Elliott, J.
   Mueller, C.
   Deryng, D.
   Chryssanthacopoulos, J.
   Boote, K. J.
   Buechner, M.
   Foster, I.
   Glotter, M.
   Heinke, J.
   Iizumi, T.
   Izaurralde, R. C.
   Mueller, N. D.
   Ray, D. K.
   Rosenzweig, C.
   Ruane, A. C.
   Sheffield, J.
TI The Global Gridded Crop Model Intercomparison: data and modeling
   protocols for Phase 1 (v1.0)
SO GEOSCIENTIFIC MODEL DEVELOPMENT
LA English
DT Article
ID LAND-SURFACE MODEL; CLIMATE-CHANGE; SYSTEMS SIMULATION; HIGH-RESOLUTION;
   WATER; CARBON; YIELD; AGRICULTURE; PATTERNS; GROWTH
AB We present protocols and input data for Phase 1 of the Global Gridded Crop Model Intercomparison, a project of the Agricultural Model Intercomparison and Improvement Project (AgMIP). The project includes global simulations of yields, phenologies, and many land-surface fluxes using 12-15 modeling groups for many crops, climate forcing data sets, and scenarios over the historical period from 1948 to 2012. The primary outcomes of the project include (1) a detailed comparison of the major differences and similarities among global models commonly used for large-scale climate impact assessment, (2) an evaluation of model and ensemble hindcasting skill, (3) quantification of key uncertainties from climate input data, model choice, and other sources, and (4) a multi-model analysis of the agricultural impacts of large-scale climate extremes from the historical record.
C1 [Elliott, J.; Foster, I.] Univ Chicago, Chicago, IL 60637 USA.
   [Elliott, J.; Foster, I.] Argonne Natl Lab, Computat Inst, Chicago, IL USA.
   [Mueller, C.; Buechner, M.; Heinke, J.] Potsdam Inst Climate Impact Res, Potsdam, Germany.
   [Deryng, D.] Univ E Anglia, Tyndall Ctr, Norwich NR4 7TJ, Norfolk, England.
   [Chryssanthacopoulos, J.] Columbia Univ, Ctr Climate Syst Res, New York, NY USA.
   [Boote, K. J.] Univ Florida, Dept Agron, Gainesville, FL 32611 USA.
   [Glotter, M.] Univ Chicago, Dept Geophys Sci, Chicago, IL 60637 USA.
   [Heinke, J.] Int Livestock Res Inst, Nairobi, Kenya.
   [Iizumi, T.] Natl Inst Agroenvironm Sci, Tsukuba, Ibaraki 305, Japan.
   [Izaurralde, R. C.] Univ Maryland, Dept Geog Sci, College Pk, MD 20742 USA.
   [Mueller, N. D.] Harvard Univ, Ctr Environm, Cambridge, MA 02138 USA.
   [Ray, D. K.] Univ Minnesota, Inst Environm, St Paul, MN 55108 USA.
   [Rosenzweig, C.; Ruane, A. C.] NASA, Goddard Inst Space Studies, New York, NY 10025 USA.
   [Sheffield, J.] Princeton Univ, Dept Civil & Environm Engn, Princeton, NJ 08544 USA.
   [Heinke, J.] CSIRO, St Lucia, Qld 4067, Australia.
RP Elliott, J (reprint author), Univ Chicago, Chicago, IL 60637 USA.
EM jelliott@ci.uchicago.edu; cmueller@pik-potsdam.de
RI Deryng, Delphine/F-7417-2010; Mueller, Christoph/E-4812-2016
OI Deryng, Delphine/0000-0001-6214-7241; Boote,
   Kenneth/0000-0002-1358-5496; Mueller, Christoph/0000-0002-9491-3550
FU National Science Foundation [SBE-0951576, GEO-1215910]; KULUNDA project
   [01LL0905L]; FACCE MACSUR project through the German Federal Ministry of
   Education and Research (BMBF) [031A103B]
FX J. Elliott acknowledges financial support from the National Science
   Foundation under grants SBE-0951576 and GEO-1215910. C. Muller
   acknowledges financial support from the KULUNDA project (01LL0905L) and
   the FACCE MACSUR project (031A103B) funded through the German Federal
   Ministry of Education and Research (BMBF). Computing and data resources
   provided through the University of Chicago Research Computing Center.
NR 58
TC 21
Z9 21
U1 5
U2 34
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 2
BP 261
EP 277
DI 10.5194/gmd-8-261-2015
PG 17
WC Geosciences, Multidisciplinary
SC Geology
GA CC7OM
UT WOS:000350557800008
ER

PT J
AU Berg, LK
   Shrivastava, M
   Easter, RC
   Fast, JD
   Chapman, EG
   Liu, Y
   Ferrare, RA
AF Berg, L. K.
   Shrivastava, M.
   Easter, R. C.
   Fast, J. D.
   Chapman, E. G.
   Liu, Y.
   Ferrare, R. A.
TI A new WRF-Chem treatment for studying regional-scale impacts of cloud
   processes on aerosol and trace gases in parameterized cumuli
SO GEOSCIENTIFIC MODEL DEVELOPMENT
LA English
DT Article
ID MODELING ORGANIC AEROSOLS; BASIS-SET APPROACH; CONVECTIVE
   PARAMETERIZATION; RADIATIVE IMPACT; CLIMATE SIMULATIONS;
   NUMERICAL-MODEL; BOUNDARY-LAYER; AIR-QUALITY; WEATHER; PRECIPITATION
AB A new treatment of cloud effects on aerosol and trace gases within parameterized shallow and deep convection, and aerosol effects on cloud droplet number, has been implemented in the Weather Research and Forecasting model coupled with Chemistry (WRF-Chem) version 3.2.1 that can be used to better understand the aerosol life cycle over regional to synoptic scales. The modifications to the model include treatment of the cloud droplet number mixing ratio; key cloud microphysical and macrophysical parameters (including the updraft fractional area, updraft and downdraft mass fluxes, and entrainment) averaged over the population of shallow clouds, or a single deep convective cloud; and vertical transport, activation/resuspension, aqueous chemistry, and wet removal of aerosol and trace gases in warm clouds. These changes have been implemented in both the WRF-Chem chemistry packages as well as the Kain Fritsch (KF) cumulus parameterization that has been modified to better represent shallow convective clouds. Testing of the modified WRF-Chem has been completed using observations from the Cumulus Humilis Aerosol Processing Study (CHAPS). The simulation results are used to investigate the impact of cloud aerosol interactions on regional-scale transport of black carbon (BC), organic aerosol (OA), and sulfate aerosol. Based on the simulations presented here, changes in the columnintegrated BC can be as large as 50% when cloud aerosol interactions are considered (due largely to wet removal), or as large as +40 % for sulfate under non-precipitating conditions due to sulfate production in the parameterized clouds. The modifications to WRF-Chem are found to account for changes in the cloud droplet number concentration (CDNC) and changes in the chemical composition of cloud droplet residuals in a way that is consistent with observations collected during CHAPS. Efforts are currently underway to port the changes described here to the latest version of WRFChem, and it is anticipated that they will be included in a future public release of WRF-Chem.
C1 [Berg, L. K.; Shrivastava, M.; Easter, R. C.; Fast, J. D.; Chapman, E. G.; Liu, Y.] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Ferrare, R. A.] NASA, Langley Res Ctr, Hampton, VA 23665 USA.
RP Berg, LK (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM larry.berg@pnnl.gov
RI Berg, Larry/A-7468-2016
OI Berg, Larry/0000-0002-3362-9492
FU Office of Science of the US Department of Energy as part of the
   Atmospheric System Research (ASR) program; NASA Science Mission
   Directorate; Department of Energy ASR program; NASA CALIPSO project; 
   [DE-AC06-76RLO 1830]
FX This research was supported by the Office of Science of the US
   Department of Energy as part of the Atmospheric System Research (ASR)
   program. The Pacific Northwest National Laboratory is operated by
   Battelle Memorial Institute under contract DE-AC06-76RLO 1830. The
   funding for the B200 and HSRL operations came from the NASA Science
   Mission Directorate, the Department of Energy ASR program, and the NASA
   CALIPSO project. The authors would also like to thank the NASA Langley
   King Air B-200 and DOE G-1 flight crews for their outstanding work in
   supporting these flights and measurements. J. Ogren of NOAA and E.
   Andrews of the Cooperative Institute for Research in Environmental
   Sciences (CIRES) deployed the CVI during CHAPS. Data from the AMS were
   collected by Y.-N. Lee of Brookhaven National Laboratory (BNL), M. L.
   Alexander of the Pacific Northwest National Laboratory and J. Jayne of
   Aerodyne. Size distribution data were provided by G. Senum of BNL. G.
   Grell (NOAA) and R. Leung (PNNL) provided feedback on various aspects of
   the manuscript. We also thank three anonymous reviewers for valuable
   feedback on the manuscript.
NR 80
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U1 1
U2 27
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 2
BP 409
EP 429
DI 10.5194/gmd-8-409-2015
PG 21
WC Geosciences, Multidisciplinary
SC Geology
GA CC7OM
UT WOS:000350557800015
ER

PT J
AU Tang, J
   Huang, YR
   Nguyen, DH
   Costes, SV
   Snijders, AM
   Mao, JH
AF Tang, Jonathan
   Huang, Yurong
   Nguyen, David H.
   Costes, Sylvain V.
   Snijders, Antoine M.
   Mao, Jian-Hua
TI Genetic Background Modulates lncRNA-Coordinated Tissue Response to Low
   Dose Ionizing Radiation
SO INTERNATIONAL JOURNAL OF GENOMICS
LA English
DT Article
ID ATOMIC-BOMB SURVIVORS; BREAST-CANCER RISK; NONCODING RNAS; CHILDHOOD;
   METASTASIS
AB Long noncoding RNAs (lncRNAs) are emerging as key regulators of diverse cell functions and processes. However, the relevance of lncRNAs in the cell and tissue response to ionizing radiation has not yet been characterized. Here we used microarray profiling to determine lncRNA and mRNA expression in mammary glands of BALB/c and SPRET/EiJ mice after low-dose ionizing radiation (LDIR) exposure. We found that unirradiated mammary tissues of these strains differed significantly in baseline expressions of 290 lncRNAs. LDIR exposure (10 cGy) induced a significant change in the expression of many lncRNAs. The vast majority of lncRNAs identified to be differentially expressed after LDIR in either BALB/c or SPRET/EiJ had a significantly correlated expression pattern with at least one LDIR responsive mRNA. Functional analysis revealed that the response to LDIR in BALB/c mice is highly dynamic with enrichment for genes involved in tissue injury, inflammatory responses, and mammary gland development at 2, 4, and 8 weeks after LDIR, respectively. Our study demonstrates that genetic background strongly influences the expression of lncRNAs and their response to radiation and that lncRNAs may coordinate the tissue response to LDIR exposure via regulation of coding mRNAs.
C1 [Tang, Jonathan; Huang, Yurong; Nguyen, David H.; Costes, Sylvain V.; Snijders, Antoine M.; Mao, Jian-Hua] Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA.
RP Snijders, AM (reprint author), Lawrence Berkeley Natl Lab, Div Life Sci, 1 Cyclotron Rd MS977, Berkeley, CA 94720 USA.
EM amsnijders@lbl.gov; jhmao@lbl.gov
FU Office of Science, Office of Biological and Environmental Research, of
   the U.S. Department of Energy [DE-AC02-05CH11231]
FX This work was supported by Low Dose SFA Program of the Director, Office
   of Science, Office of Biological and Environmental Research, of the U.S.
   Department of Energy under Contract no. DE-AC02-05CH11231.
NR 22
TC 0
Z9 0
U1 2
U2 6
PU HINDAWI PUBLISHING CORP
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 2314-436X
EI 2314-4378
J9 INT J GENOMICS
JI Int. J. Genomics
PY 2015
AR 461038
DI 10.1155/2015/461038
PG 7
WC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology;
   Genetics & Heredity
SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology;
   Genetics & Heredity
GA CC4XY
UT WOS:000350360700001
ER

PT J
AU Krishnan, PSSR
   Aguiar, JA
   Ramasse, QM
   Kepaptsoglou, DM
   Liang, WI
   Chu, YH
   Browning, ND
   Munroe, P
   Nagarajan, V
AF Krishnan, P. S. Sankara Rama
   Aguiar, Jeffery A.
   Ramasse, Q. M.
   Kepaptsoglou, D. M.
   Liang, W. -I.
   Chu, Y. -H.
   Browning, N. D.
   Munroe, P.
   Nagarajan, V.
TI Mapping strain modulated electronic structure perturbations in mixed
   phase bismuth ferrite thin films
SO JOURNAL OF MATERIALS CHEMISTRY C
LA English
DT Article
ID TRANSITION-METALS; OXIDATION-STATES; FINE-STRUCTURES; BIFEO3;
   SPECTROSCOPY; INTERFACES; POLARIZATION; MINERALS; OXIDES; FE
AB Strain engineering of epitaxial ferroelectrics has emerged as a powerful method to tailor the electromechanical response of these materials, although the effect of strain at the atomic scale and the interplay between lattice displacements and electronic structure changes are not yet fully understood. Here, using a combination of scanning transmission electron microscopy (STEM) and density functional theory (DFT), we systematically probe the role of epitaxial strain in mixed phase bismuth ferrite thin films. Electron energy loss O K and Fe L-2,L-3 edge spectra acquired across the rhombohedral (R)-tetragonal (T) phase boundary reveal progressive, and systematic, changes in electronic structure going from one phase to the other. The comparison of the acquired spectra with theoretical simulations using DFT suggests a breakage in the structural symmetry across the boundary due to the simultaneous presence of increasing epitaxial strain and off-axial symmetry in the T phase. This implies that the imposed epitaxial strain plays a significant role in not only changing the crystal-field geometry, but also the bonding environment surrounding the central iron cation at the interface thus providing new insights and a possible link to understand how the imposed strain could perturb magnetic ordering in the T phase BFO.
C1 [Krishnan, P. S. Sankara Rama; Munroe, P.; Nagarajan, V.] Univ New S Wales, Sch Mat Sci & Engn, Sydney, NSW 2052, Australia.
   [Aguiar, Jeffery A.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA.
   [Aguiar, Jeffery A.] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Ramasse, Q. M.; Kepaptsoglou, D. M.] SuperSTEM Lab, Daresbury WA4 4AD, England.
   [Liang, W. -I.; Chu, Y. -H.] Natl Chiao Tung Univ, Dept Mat Sci & Engn, Hsinchu 30010, Taiwan.
   [Browning, N. D.] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA.
RP Nagarajan, V (reprint author), Univ New S Wales, Sch Mat Sci & Engn, Sydney, NSW 2052, Australia.
EM nagarajan@unsw.edu.au
RI valanoor, nagarajan/B-4159-2012; Munroe, Paul/I-9313-2016; Ying-Hao,
   Chu/A-4204-2008; 
OI Munroe, Paul/0000-0002-5091-2513; Ying-Hao, Chu/0000-0002-3435-9084;
   Browning, Nigel/0000-0003-0491-251X; Aguiar, Jeffery/0000-0001-6101-4762
FU ARC; U. K. Engineering and Physical Sciences Research Council (EPSRC);
   Center for Materials at Irradiation and Mechanical Extremes (CMIME), an
   Energy Frontier Research Center - U. S. Department of Energy, Office of
   Science, Office of Basic Energy Sciences [2008LANL1026]; Chemical
   Imaging Initiative; Laboratory Directed Research and Development Program
   at Pacific Northwest National Laboratory (PNNL); U. S. Department of
   Energy (DOE) [DE-AC05-76RL01830]
FX PSS thanks Adam Sikorski (ACMM, University of Sydney) for assistance
   provided during the cross-sectional specimen preparation. This work at
   The University of New South Wales was supported by an ARC Discovery
   project. The authors acknowledge access to the UNSW node of the
   Australian Microscopy & Microanalysis Research Facility (AMMRF). The
   SuperSTEM Laboratory is the U. K. National Facility for
   Aberration-Corrected Scanning Transmission Electron Microscopy,
   supported by the U. K. Engineering and Physical Sciences Research
   Council (EPSRC). Our sincere acknowledgement also goes to Prof. Nicola
   Spaldin and Dr Alison Hatt for generously sharing the structure files
   for the T' and R' phases. JAA acknowledges support from the Center for
   Materials at Irradiation and Mechanical Extremes (CMIME), an Energy
   Frontier Research Center funded by the U. S. Department of Energy,
   Office of Science, Office of Basic Energy Sciences under Award Number
   2008LANL1026 to utilize high performance computing facilities at Los
   Alamos National Laboratory. NB acknowledges support from by the Chemical
   Imaging Initiative; under the Laboratory Directed Research and
   Development Program at Pacific Northwest National Laboratory (PNNL), a
   multi-program national laboratory operated by Battelle for the U. S.
   Department of Energy (DOE) under Contract DE-AC05-76RL01830.
NR 61
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U1 5
U2 46
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 8
BP 1835
EP 1845
DI 10.1039/c4tc02064b
PG 11
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CB6SZ
UT WOS:000349758300029
ER

PT J
AU Bulaevskaya, V
   Wharton, S
   Clifton, A
   Qualley, G
   Miller, WO
AF Bulaevskaya, V.
   Wharton, S.
   Clifton, A.
   Qualley, G.
   Miller, W. O.
TI Wind power curve modeling in complex terrain using statistical models
   (vol 7, 013103, 2015)
SO JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY
LA English
DT Correction
C1 [Bulaevskaya, V.; Wharton, S.; Miller, W. O.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
   [Clifton, A.] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Qualley, G.] Infigen Energy, Dallas, TX 75206 USA.
RP Bulaevskaya, V (reprint author), Lawrence Livermore Natl Lab, POB 808,L-211, Livermore, CA 94551 USA.
EM verab@llnl.gov
NR 1
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U1 0
U2 2
PU AMER INST PHYSICS
PI MELVILLE
PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA
SN 1941-7012
J9 J RENEW SUSTAIN ENER
JI J. Renew. Sustain. Energy
PD JAN
PY 2015
VL 7
IS 1
AR 019901
DI 10.1063/1.4906780
PG 1
WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels
SC Science & Technology - Other Topics; Energy & Fuels
GA CC7LJ
UT WOS:000350548700042
ER

PT J
AU Bulaevskaya, V
   Wharton, S
   Clifton, A
   Qualley, G
   Miller, WO
AF Bulaevskaya, V.
   Wharton, S.
   Clifton, A.
   Qualley, G.
   Miller, W. O.
TI Wind power curve modeling in complex terrain using statistical models
SO JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY
LA English
DT Article
ID TURBINE POWER; ATMOSPHERIC STABILITY; SPEED
AB The simplest power curves model wind power only as a function of the wind speed at the turbine hub height. While the latter is an essential predictor of power output, wind speed information in other parts of the vertical profile, as well as additional atmospheric variables, are also important determinants of power. The goal of this work was to determine the gain in predictive ability afforded by adding wind speed information at other heights, as well as other atmospheric variables, to the power prediction model. Using data from a wind farm with a moderately complex terrain in the Altamont Pass region in California, we trained three statistical models-a neural network, a random forest and a Gaussian process model-to predict power output from various sets of aforementioned predictors. The comparison of these predictions to the observed power data revealed that considerable improvements in prediction accuracy can be achieved both through the addition of predictors other than the hub-height wind speed and the use of statistical models. To our knowledge, the use of the Gaussian process model in this context is new, in contrast to neural networks and random forests. The advantage of this model over the other two models is that it provides a much more natural way to estimate the uncertainty associated with its predictions. In addition, this study presents one of the most comprehensive analyses to date of the relative importance of various wind power curve inputs. (C) 2015 AIP Publishing LLC.
C1 [Bulaevskaya, V.; Wharton, S.; Miller, W. O.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
   [Clifton, A.] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Qualley, G.] Infigen Energy, Dallas, TX 75206 USA.
RP Bulaevskaya, V (reprint author), Lawrence Livermore Natl Lab, POB 808,L-211, Livermore, CA 94551 USA.
EM verab@llnl.gov
FU U.S. Department of Energy by Lawrence Livermore National Laboratory
   [DE-AC52-07NA27344]; LLNL Laboratory Directed Research and Development
   (LDRD) [12-ER-069]
FX This work was performed under the auspices of the U.S. Department of
   Energy by Lawrence Livermore National Laboratory under the Contract No.
   DE-AC52-07NA27344 and funded by the LLNL Laboratory Directed Research
   and Development (LDRD) Grant No. 12-ER-069. The authors are extremely
   grateful for Infigen Energy's partnership, including data sharing,
   intellectual input and field campaign assistance. The authors would also
   like to thank Cary Gellner, Maureen Alai, and John Van Fossen (LLNL) for
   building the solar panel/battery arrays, Jennifer Newman (Univ. of
   Oklahoma) for assistance in the lidar deployments, and Matthew Simpson,
   Donald Lucas, Gardar Johannesson (LLNL) and the anonymous reviewers for
   valuable comments on an earlier version of this manuscript.
NR 61
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U1 1
U2 11
PU AMER INST PHYSICS
PI MELVILLE
PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA
SN 1941-7012
J9 J RENEW SUSTAIN ENER
JI J. Renew. Sustain. Energy
PD JAN
PY 2015
VL 7
IS 1
AR 013103
DI 10.1063/1.4904430
PG 24
WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels
SC Science & Technology - Other Topics; Energy & Fuels
GA CC7LJ
UT WOS:000350548700009
ER

PT J
AU Gonzalez, DL
   Angus, MP
   Tetteh, IK
   Bello, GA
   Padmanabhan, K
   Pendse, SV
   Srinivas, S
   Yu, J
   Semazzi, F
   Kumar, V
   Samatova, NF
AF Gonzalez, D. L., II
   Angus, M. P.
   Tetteh, I. K.
   Bello, G. A.
   Padmanabhan, K.
   Pendse, S. V.
   Srinivas, S.
   Yu, J.
   Semazzi, F.
   Kumar, V.
   Samatova, N. F.
TI On the data-driven inference of modulatory networks in climate science:
   an application to West African rainfall
SO NONLINEAR PROCESSES IN GEOPHYSICS
LA English
DT Article
ID TROPICAL ATLANTIC; INDIAN-OCEAN; VARIABILITY; SAHEL; DYNAMICS;
   ASSOCIATION; IMPACTS; SYSTEMS; REGION; LASSO
AB Decades of hypothesis-driven and/or first-principles research have been applied towards the discovery and explanation of the mechanisms that drive climate phenomena, such as western African Sahel summer rainfall variability. Although connections between various climate factors have been theorized, not all of the key relationships are fully understood. We propose a data-driven approach to identify candidate players in this climate system, which can help explain underlying mechanisms and/or even suggest new relationships, to facilitate building a more comprehensive and predictive model of the modulatory relationships influencing a climate phenomenon of interest. We applied coupled heterogeneous association rule mining (CHARM), Lasso multivariate regression, and dynamic Bayesian networks to find relationships within a complex system, and explored means with which to obtain a consensus result from the application of such varied methodologies. Using this fusion of approaches, we identified relationships among climate factors that modulate Sahel rainfall. These relationships fall into two categories: well-known associations from prior climate knowledge, such as the relationship with the El Nino-Southern Oscillation (ENSO) and putative links, such as North Atlantic Oscillation, that invite further research.
C1 [Gonzalez, D. L., II; Angus, M. P.; Tetteh, I. K.; Bello, G. A.; Padmanabhan, K.; Pendse, S. V.; Srinivas, S.; Yu, J.; Semazzi, F.; Samatova, N. F.] N Carolina State Univ, Raleigh, NC 27695 USA.
   [Gonzalez, D. L., II; Bello, G. A.; Padmanabhan, K.; Pendse, S. V.; Srinivas, S.; Samatova, N. F.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
   [Kumar, V.] Univ Minnesota, Minneapolis, MN 55455 USA.
RP Samatova, NF (reprint author), N Carolina State Univ, Raleigh, NC 27695 USA.
EM samatova@csc.ncsu.edu
FU US Department of Energy, Office of Science, the Office of Advanced
   Scientific Computing Research (SDAVI Institute); US National Science
   Foundation (Expeditions in Computing program); US D.O.E.
   [DEAC05-00OR22725]
FX This work was supported in part by the US Department of Energy, Office
   of Science, the Office of Advanced Scientific Computing Research (SDAVI
   Institute), and the US National Science Foundation (Expeditions in
   Computing program). Oak Ridge National Laboratory is managed by
   UT-Battelle for the LLC US D.O.E. under contract no. DEAC05-00OR22725.
   Any opinions, findings, and conclusions or recommendations expressed in
   this material are those of the authors and do not necessarily reflect
   the views of the National Science Foundation.
NR 48
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U1 3
U2 9
PU COPERNICUS GESELLSCHAFT MBH
PI GOTTINGEN
PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY
SN 1023-5809
J9 NONLINEAR PROC GEOPH
JI Nonlinear Process Geophys.
PY 2015
VL 22
IS 1
BP 33
EP 46
DI 10.5194/npg-22-33-2015
PG 14
WC Geochemistry & Geophysics; Meteorology & Atmospheric Sciences
SC Geochemistry & Geophysics; Meteorology & Atmospheric Sciences
GA CC7NU
UT WOS:000350555800003
ER

PT J
AU Kuzkin, V
   Krivtsov, A
   Jones, R
   Zimmerman, J
AF Kuzkin, V. A.
   Krivtsov, A. M.
   Jones, R. E.
   Zimmerman, J. A.
TI Material frame representation of equivalent stress tensor for discrete
   solids
SO PHYSICAL MESOMECHANICS
LA English
DT Article
DE Cauchy stress tensor; material frame formulation; molecular dynamics
ID MOLECULAR-DYNAMICS; SIMULATIONS; CRYSTALS; STATE
AB In this paper, we derive expressions for equivalent Cauchy and Piola stress tensors that can be applied to discrete solids and are exact for the case of homogeneous deformation. The main principles used for this derivation are material frame formulation, long wave approximation and decomposition of particle motion into continuum and thermal parts. Equivalent Cauchy and Piola stress tensors for discrete solids are expressed in terms of averaged interparticle distances and forces. No assumptions about interparticle forces are used in the derivation, thereby ensuring our expressions are valid irrespective of the choice of interatomic potential used to model the discrete solid. The derived expressions are used for calculation of the local Cauchy stress in several test problems. The results are compared with prediction of the classical continuum definition (force per unit area) as well as existing discrete formulations (Hardy, Lucy, and Heinz-Paul-Binder stress tensors). It is shown that in the case of homogeneous deformations and finite temperatures the proposed expression leads to the same values of stresses as classical continuum definition. Hardy and Lucy stress tensors give the same result only if the stress is averaged over a sufficiently large volume. Thus, given the lack of sensitivity to averaging volume size, the derived expressions can be used as benchmarks for calculation of stresses in discrete solids.
C1 [Kuzkin, V. A.; Krivtsov, A. M.] Russian Acad Sci, Inst Problems Mech Engn, St Petersburg 199178, Russia.
   [Kuzkin, V. A.; Krivtsov, A. M.] St Petersburg State Polytech Univ, St Petersburg 195251, Russia.
   [Jones, R. E.; Zimmerman, J. A.] Sandia Natl Labs, Livermore, CA 94551 USA.
RP Kuzkin, V (reprint author), Russian Acad Sci, Inst Problems Mech Engn, St Petersburg 199178, Russia.
EM kuzkinva@gmail.com
RI Krivtsov, Anton-Irzhi/P-3013-2016; Kuzkin, Vitaliy /E-9407-2017
OI Kuzkin, Vitaliy /0000-0003-0484-0106
FU Sandia National Laboratories; RSCF [14-11-00599]
FX The authors are deeply grateful to Prof. William Graham Hoover for the
   fruitful discussions of the present paper. This work was financially
   supported by Sandia National Laboratories and RSCF (grant No.
   14-11-00599).
NR 37
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U1 2
U2 8
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1029-9599
EI 1990-5424
J9 PHYS MESOMECH
JI Phys. Mesomech.
PD JAN
PY 2015
VL 18
IS 1
BP 13
EP 23
DI 10.1134/S1029959915010038
PG 11
WC Mechanics; Materials Science, Characterization & Testing
SC Mechanics; Materials Science
GA CC6PK
UT WOS:000350487800003
ER

PT J
AU Carino, EV
   Diesendruck, CE
   Moore, JS
   Curtiss, LA
   Assary, RS
   Brushett, FR
AF Carino, Emily V.
   Diesendruck, Charles E.
   Moore, Jeffrey S.
   Curtiss, Larry A.
   Assary, Rajeev S.
   Brushett, Fikile R.
TI BF3-promoted electrochemical properties of quinoxaline in propylene
   carbonate
SO RSC ADVANCES
LA English
DT Article
ID DENSITY-FUNCTIONAL THEORY; REDOX FLOW BATTERY; RESEARCH-AND-DEVELOPMENT;
   SOLVATION FREE-ENERGIES; LI-ION CELLS; DI-N-OXIDES; OXIDATION
   POTENTIALS; LIPF6-BASED ELECTROLYTES; DECOMPOSITION REACTIONS; REDUCTION
   POTENTIALS
AB Electrochemical and density functional studies demonstrate that coordination of electrolyte constituents to quinoxalines modulates their electrochemical properties. Quinoxalines are shown to be electrochemically inactive in most electrolytes in propylene carbonate, yet the predicted reduction potential is shown to match computational estimates in acetonitrile. We find that in the presence of LiBF4 and trace water, an adduct is formed between quinoxaline and the Lewis acid BF3, which then displays electrochemical activity at 1-1.5 V higher than prior observations of quinoxaline electrochemistry in non-aqueous media. Direct synthesis and testing of a bis-BF3 quinoxaline complex further validates the assignment of the electrochemically active species, presenting up to a similar to 26-fold improvement in charging capacity, demonstrating the advantages of this adduct over unmodified quinoxaline in LiBF4-based electrolyte. The use of Lewis acids to effectively "turn on" the electrochemical activity of organic molecules may lead to the development of new active material classes for energy storage applications.
C1 [Carino, Emily V.; Diesendruck, Charles E.; Moore, Jeffrey S.; Curtiss, Larry A.; Assary, Rajeev S.; Brushett, Fikile R.] Joint Ctr Energy Storage Res, Argonne, IL 60439 USA.
   [Carino, Emily V.; Brushett, Fikile R.] MIT, Dept Chem Engn, Cambridge, MA 02139 USA.
   [Diesendruck, Charles E.; Moore, Jeffrey S.] Univ Illinois, Dept Chem, Urbana, IL 61801 USA.
   [Curtiss, Larry A.; Assary, Rajeev S.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA.
RP Assary, RS (reprint author), Joint Ctr Energy Storage Res, Argonne, IL 60439 USA.
EM assary@anl.gov; brushett@mit.edu
RI Surendran Assary, Rajeev/E-6833-2012; 
OI Surendran Assary, Rajeev/0000-0002-9571-3307; Diesendruck,
   Charles/0000-0001-5576-1366
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]
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 gratefully
   acknowledge the computing resources provided on "Blues," a 320-node
   computing cluster operated by the Laboratory Computing Resource Center
   at Argonne National Laboratory. Use of the Center for Nanoscale
   Materials was supported by the U. S. Department of Energy, Office of
   Science, Office of Basic Energy Sciences, under Contract no.
   DE-AC02-06CH11357.
NR 44
TC 9
Z9 9
U1 2
U2 17
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 24
BP 18822
EP 18831
DI 10.1039/c5ra00137d
PG 10
WC Chemistry, Multidisciplinary
SC Chemistry
GA CC0BE
UT WOS:000349999200079
ER

PT J
AU Yi, D
   Yang, L
   Xie, SJ
   Saxena, A
AF Yi, Ding
   Yang, Liu
   Xie, Shijie
   Saxena, Avadh
TI Stability of hydrogenated graphene: a first-principles study
SO RSC ADVANCES
LA English
DT Article
ID REVERSIBLE HYDROGENATION; BILAYER GRAPHENE; NANORIBBONS; GRAPHONE;
   GRAPHANE
AB In order to explain the disagreement between present theoretical and experimental investigations on the stability of hydrogenated graphene, we have systematically studied hydrogenated graphene with different configurations from the consideration of single-side and double-side adsorption using first-principles calculations. Both binding energy and formation energy are calculated to characterize the stability of the system. It is found that single-side hydrogenated graphene is always unstable. However, for double-side hydrogenation, some configurations are stable due to the increased carbon-carbon sp(3) hybridization compared to single-side hydrogenation. Furthermore, it is found that the system is energetically favorable when an equal number of hydrogen atoms are adsorbed on each side of the graphene.
C1 [Yi, Ding; Yang, Liu; Xie, Shijie] Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Jinan 250100, Peoples R China.
   [Saxena, Avadh] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
RP Xie, SJ (reprint author), Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Jinan 250100, Peoples R China.
EM xsj@sdu.edu.cn
FU National Natural Science Foundation of the People's Republic of China
   [11174181, 21161160445]; 111 project [B13029]; U.S. Department of Energy
FX The authors thank Prof. Nujiang Tang of Nanjing University and Dr Qian
   Feng of Fujian Normal University for the useful discussions and
   suggestions. This work was financially supported by the National Natural
   Science Foundation of the People's Republic of China (Grant no. 11174181
   and no. 21161160445) and 111 project B13029. This work was also
   supported in part by the U.S. Department of Energy.
NR 32
TC 6
Z9 7
U1 11
U2 37
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 26
BP 20617
EP 20622
DI 10.1039/c5ra00004a
PG 6
WC Chemistry, Multidisciplinary
SC Chemistry
GA CC3BW
UT WOS:000350220400100
ER

PT J
AU Kumar, R
   Lokitz, BS
   Sides, SW
   Chen, JH
   Heller, WT
   Ankner, JF
   Browning, JF
   Kilbey, SM
   Sumpter, BG
AF Kumar, Rajeev
   Lokitz, Bradley S.
   Sides, Scott W.
   Chen, Jihua
   Heller, William T.
   Ankner, John F.
   Browning, James F.
   Kilbey, S. Michael, II
   Sumpter, Bobby G.
TI Microphase separation in thin films of lamellar forming polydisperse
   di-block copolymers
SO RSC ADVANCES
LA English
DT Article
ID ABA TRIBLOCK COPOLYMERS; CARLO PHASE-DIAGRAM; DIBLOCK COPOLYMERS;
   CONFORMATIONAL ASYMMETRY; NEUTRON REFLECTIVITY; X-RAY; MELTS;
   MORPHOLOGY; POLYMERS; TRANSITION
AB Despite the ubiquity of polydispersity in chain lengths of di-block copolymers, its effects on microphase separation in thin films have eluded a clear understanding. In this work, we have studied effects of polydispersity on the microphase separation in thin films of lamellar forming di-block copolymers using self-consistent field theory (SCFT) and neutron reflectivity experiments. Di-block copolymers containing a polydisperse block of poly(glycidylmethacrylate) (PGMA) connected to a near-monodisperse block poly(2-vinyl-4,4-dimethyl-d(6) azlactone) (PVDMA-d(6)) are considered in this work. Effects of chain length polydispersity, film thickness, substrate-monomer and monomer-monomer interactions on the microphase segregation are studied using SCFT. The theoretical study reveals that in comparison to a film created with monodisperse di-block copolymers, an increase in polydispersity tends to decrease the number of lamellar strata that can be packed in a film of given thickness. This is a direct consequence of an increase in lamellar domain spacing with an increase in polydispersity index. Furthermore, it is shown that polydispersity induces conformational asymmetry and an increase in the polydispersity index leads to an increase in the effective Kuhn segment length of the polydisperse blocks. It is shown that the conformational asymmetry effects, which are entropic in origin and of increasing importance as film thickness decreases, drive the polydisperse blocks to the middle of the films despite favorable substrate interactions. These predictions are verified by results from neutron reflectivity experiments on thin films made from moderately polydisperse PGMA-PVDMA-d(6) di-block copolymer deposited on silicon substrates. Finally, results from SCFT are used to predict neutron reflectivity profiles, providing a facile and robust route to obtain useful physical insights into the structure of polydisperse diblock copolymers at interfaces.
C1 [Kumar, Rajeev; Sumpter, Bobby G.] Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37831 USA.
   [Kumar, Rajeev; Lokitz, Bradley S.; Chen, Jihua; Sumpter, Bobby G.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
   [Sides, Scott W.] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Heller, William T.; Ankner, John F.; Browning, James F.] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA.
   [Kilbey, S. Michael, II] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.
RP Kumar, R (reprint author), Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37831 USA.
EM kumarr@ornl.gov
RI Chen, Jihua/F-1417-2011; Sumpter, Bobby/C-9459-2013; Kumar,
   Rajeev/Q-2255-2015; Lokitz, Bradley/Q-2430-2015; Browning,
   James/C-9841-2016
OI Chen, Jihua/0000-0001-6879-5936; Sumpter, Bobby/0000-0001-6341-0355;
   Ankner, John/0000-0002-6737-5718; Kumar, Rajeev/0000-0001-9494-3488;
   Lokitz, Bradley/0000-0002-1229-6078; Browning, James/0000-0001-8379-259X
FU Oak Ridge National Laboratory (ORNL) by the Scientific User Facilities
   Division, Office of Basic Energy Sciences; U.S. Department of Energy;
   National Science Foundation [1133320]; Laboratory Directed Research and
   Development (LDRD) at ORNL; Scientific User Facilities Division, Office
   of Basic Energy Sciences, US Department of Energy; Office of Science of
   the U.S. Department of Energy [DE-AC05-00OR22725]
FX This research was conducted in part at the Center for Nanophase
   Materials Sciences (CNMS), which is sponsored at Oak Ridge National
   Laboratory (ORNL) by the Scientific User Facilities Division, Office of
   Basic Energy Sciences, U.S. Department of Energy. SMKII acknowledges
   support from the National Science Foundation (Award no. 1133320). This
   work was supported by Laboratory Directed Research and Development
   (LDRD) at ORNL. 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. The computations were
   performed using the resources of the CNMS and Oak Ridge Leadership
   Computing Facility at ORNL, which is supported by the Office of Science
   of the U.S. Department of Energy under Contract no. DE-AC05-00OR22725.
NR 49
TC 5
Z9 5
U1 10
U2 42
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 27
BP 21336
EP 21348
DI 10.1039/c5ra00974j
PG 13
WC Chemistry, Multidisciplinary
SC Chemistry
GA CC3CH
UT WOS:000350221600090
ER

PT J
AU Cahill, JF
   Fei, H
   Cohen, SM
   Prather, KA
AF Cahill, J. F.
   Fei, H.
   Cohen, S. M.
   Prather, K. A.
TI Characterization of core-shell MOF particles by depth profiling
   experiments using on-line single particle mass spectrometry
SO ANALYST
LA English
DT Article
ID METAL-ORGANIC FRAMEWORKS; COORDINATION POLYMER CRYSTALS; POSTSYNTHETIC
   LIGAND; FUNCTIONALIZATION; NANOPARTICLES; NANOSCALE;
   DESORPTION/IONIZATION; FABRICATION; MORPHOLOGY; AMMONIUM
AB Materials with core-shell structures have distinct properties that lend themselves to a variety of potential applications. Characterization of small particle core-shell materials presents a unique analytical challenge. Herein, single particles of solid-state materials with core-shell structures were measured using on-line aerosol time-of-flight mass spectrometry (ATOFMS). Laser 'depth profiling' experiments verified the core-shell nature of two known core-shell particle configurations (< 2 mu m diameter) that possessed inverted, complimentary core-shell compositions (ZrO2@SiO2 versus SiO2@ZrO2). The average peak area ratios of Si and Zr ions were calculated to definitively show their core-shell composition. These ratio curves acted as a calibrant for an uncharacterized sample - a metal-organic framework (MOF) material surround by silica (UiO-66(Zr)@SiO2; UiO = University of Oslo). ATOFMS depth profiling was used to show that these particles did indeed exhibit a core-shell architecture. The results presented here show that ATOFMS can provide unique insights into core-shell solid-state materials with particle diameters between 0.2-3 mu m.
C1 [Cahill, J. F.] Oak Ridge Natl Lab, Div Chem Sci, Organ & Biol Mass Spectrometry Grp, Oak Ridge, TN 37831 USA.
   [Fei, H.; Cohen, S. M.; Prather, K. A.] Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA.
   [Prather, K. A.] Univ Calif San Diego, Scripps Inst Oceanog, La Jolla, CA 92093 USA.
RP Prather, KA (reprint author), Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA.
EM kprather@ucsd.edu
RI Fei, Honghan/D-6124-2015; Fei, Honghan/G-3445-2011
OI Cahill, John/0000-0002-9866-4010; Fei, Honghan/0000-0003-1353-9921
FU National Science Foundation, Division of Materials Research
   [DMR-1262226]
FX The funding for this work was provided by a grant from the National
   Science Foundation, Division of Materials Research (DMR-1262226).
NR 37
TC 1
Z9 1
U1 12
U2 118
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 5
BP 1510
EP 1515
DI 10.1039/c4an01913j
PG 6
WC Chemistry, Analytical
SC Chemistry
GA CB7VS
UT WOS:000349837200018
PM 25587577
ER

PT J
AU Wang, M
   Xu, B
   Cao, J
   Tie, X
   Wang, H
   Zhang, R
   Qian, Y
   Rasch, PJ
   Zhao, S
   Wu, G
   Zhao, H
   Joswiak, DR
   Li, J
   Xie, Y
AF Wang, M.
   Xu, B.
   Cao, J.
   Tie, X.
   Wang, H.
   Zhang, R.
   Qian, Y.
   Rasch, P. J.
   Zhao, S.
   Wu, G.
   Zhao, H.
   Joswiak, D. R.
   Li, J.
   Xie, Y.
TI Carbonaceous aerosols recorded in a southeastern Tibetan glacier:
   analysis of temporal variations and model estimates of sources and
   radiative forcing
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID LIGHT-ABSORBING IMPURITIES; ATMOSPHERIC BROWN CLOUDS; BLACK-CARBON;
   ORGANIC-CARBON; ARCTIC SNOW; HYDROLOGICAL CYCLE; OPTICAL-PROPERTIES;
   SPECTRAL ALBEDO; SULFUR-DIOXIDE; RURAL INDIA
AB High temporal resolution measurements of black carbon (BC) and organic carbon (OC) covering the time period of 1956-2006 in an ice core over the southeastern Tibetan Plateau show a distinct seasonal dependence of BC and OC with higher respective concentrations but a lower OC / BC ratio in the non-monsoon season than during the summer monsoon. We use a global aerosol-climate model, in which BC emitted from different source regions can be explicitly tracked, to quantify BC source-receptor relationships between four Asian source regions and the southeastern Tibetan Plateau as a receptor. The model results show that South Asia has the largest contribution to the presentday (1996-2005) mean BC deposition at the ice-core drilling site during the non-monsoon season (October to May) (81 %) and all year round (74 %), followed by East Asia (14% to the non-monsoon mean and 21% to the annual mean). The ice-core record also indicates stable and relatively low BC and OC deposition fluxes from the late 1950s to 1980, followed by an overall increase to recent years. This trend is consistent with the BC and OC emission inventories and the fuel consumption of South Asia (as the primary contributor to annual mean BC deposition). Moreover, the increasing trend of the OC / BC ratio since the early 1990s indicates a growing contribution of coal combustion and/or biomass burning to the emissions. The estimated radiative forcing induced by BC and OC impurities in snow has increased since 1980, suggesting an increasing potential influence of carbonaceous aerosols on the Tibetan glacier melting and the availability of water resources in the surrounding regions. Our study indicates that more attention to OC is merited because of its non-negligible light absorption and the recent rapid increases evident in the ice-core record.
C1 [Wang, M.; Xu, B.; Wu, G.; Zhao, H.; Joswiak, D. R.; Li, J.; Xie, Y.] Chinese Acad Sci, Inst Tibetan Plateau Res, Key Lab Tibetan Environm Changes & Land Surface P, Beijing 100101, Peoples R China.
   [Wang, M.; Wang, H.; Zhang, R.; Qian, Y.; Rasch, P. J.] PNNL, Atmospher Sci & Global Change Div, Richland, WA 99352 USA.
   [Cao, J.; Tie, X.; Zhao, S.] Chinese Acad Sci, Inst Earth Environm, State Key Lab Loess & Quaternary Geol, Beijing 100085, Peoples R China.
   [Tie, X.] Natl Ctr Atmospher Res, Boulder, CO 80303 USA.
   [Zhang, R.] Lanzhou Univ, Coll Atmospher Sci, Key Lab Semiarid Climate Change, Minist Educ, Lanzhou 730000, Gansu, Peoples R China.
RP Wang, M (reprint author), Chinese Acad Sci, Inst Tibetan Plateau Res, Key Lab Tibetan Environm Changes & Land Surface P, Beijing 100101, Peoples R China.
EM wangmo@itpcas.ac.cn
RI qian, yun/E-1845-2011; Wang, Hailong/B-8061-2010; Cao, Junji/D-3259-2014
OI Wang, Hailong/0000-0002-1994-4402; Cao, Junji/0000-0003-1000-7241
FU China National Funds for Distinguished Young Scientists; National
   Natural Science Foundation of China [41125003, 41101063, 2009CB723901];
   US Department of Energy (DOE), Office of Science, Biological and
   Environmental Research as part of the Earth System Modeling program;
   China Scholarship Fund; DOE by Battelle Memorial Institute
   [DE-AC05-76RLO1830]; National Science Foundation
FX This work was supported by the China National Funds for Distinguished
   Young Scientists and the National Natural Science Foundation of China,
   including 41125003, 41101063, and 2009CB723901. H. Wang, Y. Qian and P.
   J. Rasch were supported by the US Department of Energy (DOE), Office of
   Science, Biological and Environmental Research as part of the Earth
   System Modeling program. R. Zhang acknowledges support from the China
   Scholarship Fund. PNNL is operated for DOE by Battelle Memorial
   Institute under contract DE-AC05-76RLO1830. The National Center for
   Atmospheric Research is sponsored by the National Science Foundation. We
   thank Z. Guo and S. Yang for providing the observations of snow.
NR 85
TC 13
Z9 17
U1 6
U2 37
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 3
BP 1191
EP 1204
DI 10.5194/acp-15-1191-2015
PG 14
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CB7IF
UT WOS:000349799500004
ER

PT J
AU Lowe, D
   Archer-Nicholls, S
   Morgan, W
   Allan, J
   Utembe, S
   Ouyang, B
   Aruffo, E
   Le Breton, M
   Zaveri, RA
   Di Carlo, P
   Percival, C
   Coe, H
   Jones, R
   McFiggans, G
AF Lowe, D.
   Archer-Nicholls, S.
   Morgan, W.
   Allan, J.
   Utembe, S.
   Ouyang, B.
   Aruffo, E.
   Le Breton, M.
   Zaveri, R. A.
   Di Carlo, P.
   Percival, C.
   Coe, H.
   Jones, R.
   McFiggans, G.
TI WRF-Chem model predictions of the regional impacts of N2O5 heterogeneous
   processes on night-time chemistry over north-western Europe
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID INTERMEDIATES CRI MECHANISM; SECONDARY ORGANIC AEROSOL; SIZE
   DISTRIBUTIONS; ATMOSPHERIC CHEMISTRY; MASS-SPECTROMETER; O-X; NITRATE;
   PARAMETERIZATION; NO3; REANALYSIS
AB Chemical modelling studies have been conducted over north-western Europe in summer conditions, showing that night-time dinitrogen pentoxide (N2O5) heterogeneous reactive uptake is important regionally in modulating particulate nitrate and has a modest influence on oxidative chemistry. Results from Weather Research and Forecasting model with Chemistry (WRF-Chem) model simulations, run with a detailed volatile organic compound (VOC) gas-phase chemistry scheme and the Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) sectional aerosol scheme, were compared with a series of airborne gas and particulate measurements made over the UK in July 2010. Modelled mixing ratios of key gas-phase species were reasonably accurate (correlations with measurements of 0.7-0.9 for NO2 and O-3). However modelled loadings of particulate species were less accurate (correlation with measurements for particulate sulfate and ammonium were between 0.0 and 0.6). Sulfate mass loadings were particularly low (modelled means of 0.5-0.7 mu gkg(air)(-1), compared with measurements of 1.0-1.5 mu gkg(air)(-1)). Two flights from the campaign were used as test cases - one with low relative humidity (RH) (60-70 %), the other with high RH (80-90 %). N2O5 heterogeneous chemistry was found to not be important in the low-RH test case; but in the high-RH test case it had a strong effect and significantly improved the agreement between modelled and measured NO3 and N2O5. When the model failed to capture atmospheric RH correctly, the modelled NO3 and N2O5 mixing ratios for these flights differed significantly from the measurements. This demonstrates that, for regional modelling which involves heterogeneous processes, it is essential to capture the ambient temperature and water vapour profiles.
   The night-time NO3 oxidation of VOCs across the whole region was found to be 100-300 times slower than the day-time OH oxidation of these compounds. The difference in contribution was less for alkenes (x80) and comparable for dimethylsulfide (DMS). However the suppression of NO3 mixing ratios across the domain by N2O5 heterogeneous chemistry has only a very slight, negative, influence on this oxidative capacity. The influence on regional particulate nitrate mass loadings is stronger. Night-time N2O5 heterogeneous chemistry maintains the production of particulate nitrate within polluted regions: when this process is taken into consideration, the daytime peak (for the 95th percentile) of PM10 nitrate mass loadings remains around 5.6 mu gkg(air)(-1), but the night-time minimum increases from 3.5 to 4.6 mu gkg(air)(-1). The sustaining of higher particulate mass loadings through the night by this process improves model skill at matching measured aerosol nitrate diurnal cycles and will negatively impact on regional air quality, requiring this process to be included in regional models.
C1 [Lowe, D.; Archer-Nicholls, S.; Morgan, W.; Allan, J.; Le Breton, M.; Percival, C.; Coe, H.; McFiggans, G.] Univ Manchester, Sch Earth Atmospher & Environm Sci, Manchester, Lancs, England.
   [Allan, J.] Univ Manchester, Natl Ctr Atmospher Sci, Manchester, Lancs, England.
   [Utembe, S.] Univ Melbourne, Sch Earth Sci, Melbourne, Vic 3010, Australia.
   [Ouyang, B.; Jones, R.] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England.
   [Aruffo, E.; Di Carlo, P.] Univ Aquila, Dipartimento Fis, CETEMPS, I-67100 Laquila, Italy.
   [Zaveri, R. A.] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA.
RP McFiggans, G (reprint author), Univ Manchester, Sch Earth Atmospher & Environm Sci, Manchester, Lancs, England.
EM g.mcfiggans@manchester.ac.uk
RI McFiggans, Gordon/B-8689-2011; Di Carlo, Piero/C-1657-2016; Utembe,
   Steven/C-4713-2016; Zaveri, Rahul/G-4076-2014; Morgan,
   William/D-1690-2011; Di Carlo, Piero/Q-4450-2016; Allan,
   James/B-1160-2010; 
OI McFiggans, Gordon/0000-0002-3423-7896; Di Carlo,
   Piero/0000-0003-4971-4509; Utembe, Steven/0000-0002-2741-3142; Zaveri,
   Rahul/0000-0001-9874-8807; Di Carlo, Piero/0000-0003-4971-4509; Allan,
   James/0000-0001-6492-4876; percival, carl/0000-0003-2525-160X; Coe,
   Hugh/0000-0002-3264-1713
FU NERC RONOCO project [NE/F004656/1]; NERC quota studentship
FX We would like to acknowledge the efforts of the whole RONOCO team during
   and after the project. Airborne data were obtained using the BAe 146-301
   Atmospheric Research Aircraft (ARA) flown by Directflight Ltd and
   managed by the Facility for Airborne Atmospheric Measurements (FAAM),
   which is a joint entity of the Natural Environment Research Council
   (NERC) and the Met Office. The NERC National Centre for Atmospheric
   Science (NCAS) Atmospheric Measurement Facility (AMF) supported the
   maintenance of the cToF-AMS. NCAS also supported the development of the
   data interpretation methods employed here through its Composition
   Directorate. This work was supported by the NERC RONOCO project
   NE/F004656/1. S. Archer-Nicholls was supported by a NERC quota
   studentship. Model runs were carried out on the High-End Computing
   Terascale Resources (HECToR) British national supercomputer.
NR 71
TC 3
Z9 3
U1 4
U2 39
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 3
BP 1385
EP 1409
DI 10.5194/acp-15-1385-2015
PG 25
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CB7IF
UT WOS:000349799500016
ER

PT J
AU Shi, X
   Liu, X
   Zhang, K
AF Shi, X.
   Liu, X.
   Zhang, K.
TI Effects of pre-existing ice crystals on cirrus clouds and comparison
   between different ice nucleation parameterizations with the Community
   Atmosphere Model (CAM5)
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID TROPICAL TROPOPAUSE LAYER; MICROWAVE IMAGER SSM/I; LIQUID WATER;
   MICROPHYSICS SCHEME; AQUEOUS-SOLUTIONS; VERSION-3 CAM3; CLIMATE MODEL;
   AEROSOLS; NUCLEI; SENSITIVITY
AB In order to improve the treatment of ice nucleation in a more realistic manner in the Community Atmosphere Model version 5.3 (CAM5.3), the effects of pre-existing ice crystals on ice nucleation in cirrus clouds are considered. In addition, by considering the in-cloud variability in ice saturation ratio, homogeneous nucleation takes place spatially only in a portion of the cirrus cloud rather than in the whole area of the cirrus cloud. Compared to observations, the ice number concentrations and the probability distributions of ice number concentration are both improved with the updated treatment. The pre-existing ice crystals significantly reduce ice number concentrations in cirrus clouds, especially at mid- to high latitudes in the upper troposphere (by a factor of similar to 10). Furthermore, the contribution of heterogeneous ice nucleation to cirrus ice crystal number increases considerably.
   Besides the default ice nucleation parameterization of Liu and Penner (2005, hereafter LP) in CAM5.3, two other ice nucleation parameterizations of Barahona and Nenes (2009, hereafter BN) and Karcher et al. (2006, hereafter KL) are implemented in CAM5.3 for the comparison. In-cloud ice crystal number concentration, percentage contribution from heterogeneous ice nucleation to total ice crystal number, and pre-existing ice effects simulated by the three ice nucleation parameterizations have similar patterns in the simulations with present-day aerosol emissions. However, the change (present-day minus pre-industrial times) in global annual mean column ice number concentration from the KL parameterization (3.24 x 10(6) m(-2)) is less than that from the LP (8.46 x 10(6) m(-2)) and BN (5.62 x 10(6) m(-2)) parameterizations. As a result, the experiment using the KL parameterization predicts a much smaller anthropogenic aerosol long-wave indirect forcing (0.24 W m(-2)) than that using the LP (0.46 W m(-2)) and BN (0.39W m(-2)) parameterizations.
C1 [Shi, X.; Liu, X.] Univ Wyoming, Dept Atmospher Sci, Laramie, WY 82071 USA.
   [Shi, X.] Hebei Key Lab Meteorol & Ecoenvironm, Shijiazhuang, Peoples R China.
   [Shi, X.] Hebei Climate Ctr, Shijiazhuang, Peoples R China.
   [Zhang, K.] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA.
RP Liu, X (reprint author), Univ Wyoming, Dept Atmospher Sci, Laramie, WY 82071 USA.
EM xliu6@uwyo.edu
RI Liu, Xiaohong/E-9304-2011; Zhang, Kai/F-8415-2010
OI Liu, Xiaohong/0000-0002-3994-5955; Zhang, Kai/0000-0003-0457-6368
FU Office of Science of US Department of Energy as part of the Earth System
   Modeling Program; National Natural Science Foundation of China
   [41205071]; NCAR's Computational and Information Systems Laboratory; DOE
   by Battelle Memorial Institute [DE-AC05-76RL01830]
FX X. Liu and K. Zhang were supported by the Office of Science of US
   Department of Energy as part of the Earth System Modeling Program. X.
   Shi would like to acknowledge the support from the National Natural
   Science Foundation of China (grant no. 41205071). We would like to
   acknowledge the use of computational resources (ark:/85065/d7wd3xhc) at
   the NCAR-Wyoming Supercomputing Center provided by the National Science
   Foundation and the State of Wyoming, and supported by NCAR's
   Computational and Information Systems Laboratory. PNNL is a multiprogram
   laboratory operated for DOE by Battelle Memorial Institute under
   contract DE-AC05-76RL01830.
NR 85
TC 6
Z9 6
U1 1
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 3
BP 1503
EP 1520
DI 10.5194/acp-15-1503-2015
PG 18
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CB7IF
UT WOS:000349799500024
ER

PT J
AU Le Page, Y
   Morton, D
   Bond-Lamberty, B
   Pereira, JMC
   Hurtt, G
AF Le Page, Y.
   Morton, D.
   Bond-Lamberty, B.
   Pereira, J. M. C.
   Hurtt, G.
TI HESFIRE: a global fire model to explore the role of anthropogenic and
   weather drivers
SO BIOGEOSCIENCES
LA English
DT Article
ID BURNED AREA; FOREST-FIRES; VEGETATION MODEL; EARTH SYSTEM; EMISSIONS;
   CLIMATE; DEFORESTATION; SENSITIVITY; DYNAMICS; PATTERNS
AB Vegetation fires are a major driver of ecosystem dynamics and greenhouse gas emissions. Anticipating potential changes in fire activity and their impacts relies first on a realistic model of fire activity (e.g., fire incidence and interannual variability) and second on a model accounting for fire impacts (e.g., mortality and emissions). In this paper, we focus on our understanding of fire activity and describe a new fire model, HESFIRE (Human-Earth System FIRE), which integrates the influence of weather, vegetation characteristics, and human activities on fires in a stand-alone framework. It was developed with a particular emphasis on allowing fires to spread over consecutive days given their major contribution to burned areas in many ecosystems. A subset of the model parameters was calibrated through an optimization procedure using observation data to enhance our knowledge of regional drivers of fire activity and improve the performance of the model on a global scale. Modeled fire activity showed reasonable agreement with observations of burned area, fire seasonality, and interannual variability in many regions, including for spatial and temporal domains not included in the optimization procedure. Significant discrepancies are investigated, most notably regarding fires in boreal regions and in xeric ecosystems and also fire size distribution. The sensitivity of fire activity to model parameters is analyzed to explore the dominance of specific drivers across regions and ecosystems. The characteristics of HESFIRE and the outcome of its evaluation provide insights into the influence of anthropogenic activities and weather, and their interactions, on fire activity.
C1 [Le Page, Y.; Bond-Lamberty, B.] Univ Maryland, Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD 20740 USA.
   [Morton, D.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA.
   [Pereira, J. M. C.] Univ Lisbon, Inst Super Agron, Ctr Estudos Florestais, P-1349017 Lisbon, Portugal.
   [Hurtt, G.] Univ Maryland, Dept Geog Sci, College Pk, MD 20740 USA.
RP Le Page, Y (reprint author), Univ Maryland, Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD 20740 USA.
EM yannick.lepage@pnnl.gov
RI Pereira, Jose/I-1283-2014; Bond-Lamberty, Ben/C-6058-2008; Morton,
   Douglas/D-5044-2012
OI Pereira, Jose/0000-0003-2583-3669; Bond-Lamberty,
   Ben/0000-0001-9525-4633; 
FU NASA Terrestrial Ecology and Inter-Disciplinary Studies programs; Office
   of Science of the U.S. Department of Energy; DOE [DE-AC05-76RL01830]
FX The authors are grateful for research support provided by the NASA
   Terrestrial Ecology and Inter-Disciplinary Studies programs. The authors
   also wish to express appreciation to the Integrated Assessment Research
   Program in the Office of Science of the U.S. Department of Energy for
   partially funding this research. The Pacific Northwest National
   Laboratory is operated for DOE by Battelle Memorial Institute under
   contract DE-AC05-76RL01830. The views and opinions expressed in this
   paper are those of the authors alone.
NR 60
TC 4
Z9 5
U1 3
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 3
BP 887
EP 903
DI 10.5194/bg-12-887-2015
PG 17
WC Ecology; Geosciences, Multidisciplinary
SC Environmental Sciences & Ecology; Geology
GA CB7FU
UT WOS:000349793100019
ER

PT J
AU Wei, H
   Yang, HB
   Ciesielski, PN
   Donohoe, BS
   McCann, MC
   Murphy, AS
   Peer, WA
   Ding, SY
   Himmel, ME
   Tucker, MP
AF Wei, Hui
   Yang, Haibing
   Ciesielski, Peter N.
   Donohoe, Bryon S.
   McCann, Maureen C.
   Murphy, Angus S.
   Peer, Wendy A.
   Ding, Shi-You
   Himmel, Michael E.
   Tucker, Melvin P.
TI Transgenic ferritin overproduction enhances thermochemical pretreatments
   in Arabidopsis
SO BIOMASS & BIOENERGY
LA English
DT Article
DE Ferritin; Iron accumulation; Transgenic Arabidopsis; Biomass
   saccharification; Dilute acid pretreatment; Prussian blue staining
ID IRON HOMEOSTASIS ALTERATION; DILUTE-ACID PRETREATMENT; STEAM EXPLOSION;
   BINDING-PROTEIN; CORN STOVER; ACCUMULATION; BIOMASS; PLANTS; GENE;
   TEMPERATURE
AB Reducing the severity of thermochemical pretreatment by incorporating iron ions as cocatalysts has been shown to enhance the sugar yield from dilute acid pretreatments and enzymatic saccharification. However, current approach of soaking iron containing acid solutions onto milled biomass prior to pretreatment is time-consuming and subject to diffusion limitations. Here, we overexpressed soybean ferritin protein intracellularly in Arabidopsis plants (referred to as FerIN) under the control of the 35S promoter for the purpose of accumulating iron ions in Arabidopsis plants. The transgenic Arabidopsis plants accumulated iron during growth under both normal and iron-augmented watering conditions. Prussian blue staining showed punctuate staining of iron predominantly on the interior surfaces of cell lumen in FerIN plants. The harvested transgenic biomass showed enhanced pretreatability, in that it released 13-19% more glucose and xylose than empty vector control plants. The data indicated a positive correlation between iron concentration and sugar release during pretreatment of transgenic biomass. (C) 2014 Elsevier Ltd. All rights reserved.
C1 [Wei, Hui; Ciesielski, Peter N.; Donohoe, Bryon S.; Ding, Shi-You; Himmel, Michael E.] Natl Renewable Energy Lab, Biosci Ctr, Golden, CO 80401 USA.
   [Yang, Haibing; Murphy, Angus S.; Peer, Wendy A.] Purdue Univ, Dept Hort & Landscape Architecture, W Lafayette, IN 47907 USA.
   [McCann, Maureen C.] Purdue Univ, Dept Biol Sci, W Lafayette, IN 47907 USA.
   [Peer, Wendy A.] Univ Maryland, Dept Cellular & Mol Biosci, College Pk, MD 20742 USA.
   [Ding, Shi-You] Michigan State Univ, Dept Plant Biol, E Lansing, MI 48824 USA.
   [Tucker, Melvin P.] Natl Renewable Energy Lab, Natl Bioenergy Ctr, Golden, CO 80401 USA.
RP Wei, H (reprint author), Natl Renewable Energy Lab, Biosci Ctr, 15013 Denver W Pkwy, Golden, CO 80401 USA.
EM Hui.Wei@nrel.gov; Melvin.Tucker@nrel.gov
RI Peer, Wendy/H-2970-2013
OI Peer, Wendy/0000-0003-0046-7324
FU Center for Direct Catalytic Conversion of Biomass to Biofuels (C3Bio);
   U.S. Department of Energy, Office of Science, Office of Basic Energy
   Sciences [DE-SC0000997]; U.S. Department of Energy [DE-AC36-08-GO28308]
FX This work was supported by the Center for Direct Catalytic Conversion of
   Biomass to Biofuels (C3Bio), an Energy Frontier Research Center funded
   by the U.S. Department of Energy, Office of Science, Office of Basic
   Energy Sciences under Award Number DE-SC0000997. The National Renewable
   Energy Laboratory (NREL) is operated for the U.S. Department of Energy
   under Contract No. DE-AC36-08-GO28308. We thank Manjunatha Narayana
   Murthy, Troy Paddock and Xing-Ron Wu for the helpful discussions.
   Technical support from Zhenyu Wang and Fan Chen at The Samuel Roberts
   Noble Foundation is appreciated.
NR 40
TC 5
Z9 5
U1 7
U2 16
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 0961-9534
EI 1873-2909
J9 BIOMASS BIOENERG
JI Biomass Bioenerg.
PD JAN
PY 2015
VL 72
BP 55
EP 64
DI 10.1016/j.biombioe.2014.11.022
PG 10
WC Agricultural Engineering; Biotechnology & Applied Microbiology; Energy &
   Fuels
SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels
GA CB6FY
UT WOS:000349724100007
ER

PT J
AU Jardine, K
   Yanez-Serrano, AM
   Williams, J
   Kunert, N
   Jardine, A
   Taylor, T
   Abrell, L
   Artaxo, P
   Guenther, A
   Hewitt, CN
   House, E
   Florentino, AP
   Manzi, A
   Higuchi, N
   Kesselmeier, J
   Behrendt, T
   Veres, PR
   Derstroff, B
   Fuentes, JD
   Martin, ST
   Andreae, MO
AF Jardine, K.
   Yanez-Serrano, A. M.
   Williams, J.
   Kunert, N.
   Jardine, A.
   Taylor, T.
   Abrell, L.
   Artaxo, P.
   Guenther, A.
   Hewitt, C. N.
   House, E.
   Florentino, A. P.
   Manzi, A.
   Higuchi, N.
   Kesselmeier, J.
   Behrendt, T.
   Veres, P. R.
   Derstroff, B.
   Fuentes, J. D.
   Martin, S. T.
   Andreae, M. O.
TI Dimethyl sulfide in the Amazon rain forest
SO GLOBAL BIOGEOCHEMICAL CYCLES
LA English
DT Article
DE dimethyl sulfide; DMS; Amazon
ID VOLATILE SULFUR-COMPOUNDS; CARBONYL SULFIDE; TROPICAL FORESTS; MICROBIAL
   DECOMPOSITION; OCEANIC PHYTOPLANKTON; OXIDATION-PRODUCTS; ATMOSPHERIC
   SULFUR; EMISSIONS; AEROSOL; SOILS
AB Surface-to-atmosphere emissions of dimethyl sulfide (DMS) may impact global climate through the formation of gaseous sulfuric acid, which can yield secondary sulfate aerosols and contribute to new particle formation. While oceans are generally considered the dominant sources of DMS, a shortage of ecosystem observations prevents an accurate analysis of terrestrial DMS sources. Using mass spectrometry, we quantified ambient DMS mixing ratios within and above a primary rainforest ecosystem in the central Amazon Basin in real-time (2010-2011) and at high vertical resolution (2013-2014). Elevated but highly variable DMS mixing ratios were observed within the canopy, showing clear evidence of a net ecosystem source to the atmosphere during both day and night in both the dry and wet seasons. Periods of high DMS mixing ratios lasting up to 8h (up to 160parts per trillion (ppt)) often occurred within the canopy and near the surface during many evenings and nights. Daytime gradients showed mixing ratios (up to 80ppt) peaking near the top of the canopy as well as near the ground following a rain event. The spatial and temporal distribution of DMS suggests that ambient levels and their potential climatic impacts are dominated by local soil and plant emissions. A soil source was confirmed by measurements of DMS emission fluxes from Amazon soils as a function of temperature and soil moisture. Furthermore, light- and temperature-dependent DMS emissions were measured from seven tropical tree species. Our study has important implications for understanding terrestrial DMS sources and their role in coupled land-atmosphere climate feedbacks.
C1 [Jardine, K.] Lawrence Berkeley Natl Lab, Div Earth Sci, Climate Sci Dept, Berkeley, CA 94720 USA.
   [Yanez-Serrano, A. M.; Jardine, A.; Florentino, A. P.; Manzi, A.; Higuchi, N.] Natl Inst Amazon Res, Manaus, Amazonas, Brazil.
   [Williams, J.; Kesselmeier, J.; Behrendt, T.; Veres, P. R.; Derstroff, B.; Andreae, M. O.] Max Planck Inst Chem, Atmospher Chem Dept, D-55128 Mainz, Germany.
   [Williams, J.; Kesselmeier, J.; Behrendt, T.; Veres, P. R.; Derstroff, B.; Andreae, M. O.] Max Planck Inst Chem, Biogeochem Dept, D-55128 Mainz, Germany.
   [Kunert, N.] Max Planck Inst Biogeochem, D-07745 Jena, Germany.
   [Taylor, T.] Univ Arizona, Dept Ecol & Evolut Biol, Tucson, AZ 85721 USA.
   [Abrell, L.] Univ Arizona, Dept Chem, Tucson, AZ 85721 USA.
   [Abrell, L.] Univ Arizona, Dept Biochem, Tucson, AZ 85721 USA.
   [Abrell, L.] Univ Arizona, Dept Soil & Environm Sci, Tucson, AZ 85721 USA.
   [Abrell, L.] Univ Arizona, Dept Water & Environm Sci, Tucson, AZ 85721 USA.
   [Artaxo, P.] Univ Sao Paulo, Inst Phys, Sao Paulo, Brazil.
   [Guenther, A.] Pacific Northwest Natl Lab, Richland, WA USA.
   [Hewitt, C. N.; House, E.] Univ Lancaster, Lancaster Environm Ctr, Lancaster, England.
   [Fuentes, J. D.] Penn State Univ, Dept Meteorol, Coll Earth & Mineral Sci, University Pk, PA 16802 USA.
   [Martin, S. T.] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA.
   [Martin, S. T.] Harvard Univ, Dept Earth & Planetary Sci, Cambridge, MA 02138 USA.
RP Jardine, K (reprint author), Lawrence Berkeley Natl Lab, Div Earth Sci, Climate Sci Dept, Berkeley, CA 94720 USA.
EM kjjardine@lbl.gov
RI Veres, Patrick/E-7441-2010; Martin, Scot/G-1094-2015; Kesselmeier,
   Jurgen/E-2389-2016; Artaxo, Paulo/E-8874-2010; Andreae,
   Meinrat/B-1068-2008; Jardine, Kolby/N-2802-2013
OI Abrell, Leif/0000-0003-2490-1180; Veres, Patrick/0000-0001-7539-353X;
   Martin, Scot/0000-0002-8996-7554; Kesselmeier,
   Jurgen/0000-0002-4446-534X; YANEZ SERRANO, ANA
   MARIA/0000-0001-6408-5961; Kunert, Norbert/0000-0002-5602-6221; Artaxo,
   Paulo/0000-0001-7754-3036; Andreae, Meinrat/0000-0003-1968-7925;
   Jardine, Kolby/0000-0001-8491-9310
FU Office of Science, Office of Biological and Environmental Research of
   the U.S. Department of Energy, Terrestrial Ecosystem Science Program
   [DE-AC02-05CH11231]; U.S. National Science Foundation through the
   AMAZON-PIRE (Partnerships for International Research and Education)
   award [0730305]; DFG [HALOPROC 763]; NERC CLAIRE-UK; German Max Planck
   Society; Fundacao de Amparo a Pesquisa do Estado de Sao Paulo
   FAPESP-AEROCLIMA 08/58100-2 [FAPESP-AEROCLIMA 08/58100-2]
FX The data used in this manuscript are available for free download at
   www.archive.arm.gov. After logging in, registered users can find the
   data link under the "Get special data" submenu. 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
   DE-AC02-05CH11231 as part of their Terrestrial Ecosystem Science
   Program. Additional funding for this project came from the U.S. National
   Science Foundation through the AMAZON-PIRE (Partnerships for
   International Research and Education) award (0730305), DFG project
   HALOPROC 763, the NERC CLAIRE-UK project, and the German Max Planck
   Society. This work was also supported by Fundacao de Amparo a Pesquisa
   do Estado de Sao Paulo (FAPESP-AEROCLIMA 08/58100-2). We would like to
   thank several individuals at the Instituto Nacional de Pesquisas da
   Amazonia (INPA) in Manaus, Brazil, for logistics support including Veber
   Moura, Roberta Pereira de Souza, and Erika Schloemp. Finally, we kindly
   acknowledge Cor Becker for assistance in soil sampling from Suriname.
NR 60
TC 10
Z9 10
U1 4
U2 31
PU AMER GEOPHYSICAL UNION
PI WASHINGTON
PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA
SN 0886-6236
EI 1944-9224
J9 GLOBAL BIOGEOCHEM CY
JI Glob. Biogeochem. Cycle
PD JAN
PY 2015
VL 29
IS 1
BP 19
EP 32
DI 10.1002/2014GB004969
PG 14
WC Environmental Sciences; Geosciences, Multidisciplinary; Meteorology &
   Atmospheric Sciences
SC Environmental Sciences & Ecology; Geology; Meteorology & Atmospheric
   Sciences
GA CB8QB
UT WOS:000349894600002
ER

PT J
AU Berdnikov, VV
   Somov, SV
   Pentchev, L
   Zihlmann, B
AF Berdnikov, V. V.
   Somov, S. V.
   Pentchev, L.
   Zihlmann, B.
TI A drift detector system with anode and cathode readout in the GlueX
   experiment
SO INSTRUMENTS AND EXPERIMENTAL TECHNIQUES
LA English
DT Article
AB A drift detector system designed to detect charged particle tracks in the GlueX experiment dedicated to study the nature of confinement is described. The key design features of the drift chambers associated with the requirement of a minimum material budget in the path of secondary particles are presented. The spatial resolution and the detection efficiency have been measured with cosmic rays using the automatic data acquisition system.
C1 [Berdnikov, V. V.; Somov, S. V.] Natl Res Nucl Univ, Moscow Engn Phys Inst, Moscow 115409, Russia.
   [Pentchev, L.; Zihlmann, B.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA.
RP Berdnikov, VV (reprint author), Natl Res Nucl Univ, Moscow Engn Phys Inst, Kashirskoe Sh 31, Moscow 115409, Russia.
EM vvberdnikov@gmail.com
FU Jefferson Science Associated, LLC; U.S. DOE [DE-AC05-06OR23177]
FX This work was performed by the National Research Nuclear University,
   Moscow Engineering Physics Institute, in collaboration with the Thomas
   Jefferson Accelerator Facility as a part of the GlueX experiment under
   financial support of the Jefferson Science Associated, LLC, which
   operates the Thomas Jefferson Accelerator Facility for the United States
   Department of Energy (U.S. DOE contract no. DE-AC05-06OR23177).
NR 2
TC 4
Z9 4
U1 1
U2 3
PU MAIK NAUKA/INTERPERIODICA/SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA
SN 0020-4412
EI 1608-3180
J9 INSTRUM EXP TECH+
JI Instrum. Exp. Tech.
PD JAN
PY 2015
VL 58
IS 1
BP 25
EP 29
DI 10.1134/S0020441215010030
PG 5
WC Engineering, Multidisciplinary; Instruments & Instrumentation
SC Engineering; Instruments & Instrumentation
GA CB8NP
UT WOS:000349887200004
ER

PT S
AU Server, WL
   Nanstad, RK
AF Server, W. L.
   Nanstad, R. K.
BE Soneda, N
TI Reactor pressure vessel (RPV) design and fabrication: the case of the
   USA
SO IRRADIATION EMBRITTLEMENT OF REACTOR PRESSURE VESSELS (RPVS) IN NUCLEAR
   POWER PLANTS
SE Woodhead Publishing Series in Energy
LA English
DT Article; Book Chapter
DE reactor pressure vessel (RPV) design; reactor pressure vessel (RPV)
   fabrication; ASME Code
AB The general design following the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code and fabrication processes used in the USA for nuclear reactor pressure vessels (RPVs) are described. Also, several RPVs in countries other than the USA were designed and fabricated in the USA using the processes described here. Detailed knowledge of the design and fabrication information is necessary to assure long-term structural integrity and safe operation of the RPVs.
C1 [Server, W. L.] ATI Consulting, Black Mt, NC 28711 USA.
   [Nanstad, R. K.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
RP Server, WL (reprint author), ATI Consulting, 6 Laurel Branch Dr,POB 879, Black Mt, NC 28711 USA.
EM williamser@aol.com; nanstadrk@ornl.gov
NR 4
TC 1
Z9 1
U1 1
U2 4
PU WOODHEAD PUBL LTD
PI CAMBRIDGE
PA ABINGTON HALL ABINGTON, CAMBRIDGE CB1 6AH, CAMBS, ENGLAND
SN 2044-9364
BN 978-0-85709-647-0; 978-1-84569-967-3
J9 WOODHEAD PUBL SER EN
PY 2015
IS 26
BP 3
EP 25
DI 10.1533/9780857096470.1.3
PG 23
WC Materials Science, Multidisciplinary; Nuclear Science & Technology
SC Materials Science; Nuclear Science & Technology
GA BC0EG
UT WOS:000348986000002
ER

PT S
AU Server, WL
   Nanstad, RK
AF Server, W. L.
   Nanstad, R. K.
BE Soneda, N
TI Integrity and embrittlement management of reactor pressure vessels
   (RPVs) in light-water reactors
SO IRRADIATION EMBRITTLEMENT OF REACTOR PRESSURE VESSELS (RPVS) IN NUCLEAR
   POWER PLANTS
SE Woodhead Publishing Series in Energy
LA English
DT Article; Book Chapter
DE radiation embrittlement; pressurized thermal shock; fracture toughness;
   pressure-temperature limit curves; structural integrity
AB Validation of the current and continued integrity approaches for the reactor pressure vessel (RPV) has been shown through the many years of safe operation of light-water reactor vessels. There have not been any vessel failures, and this fact is primarily due to proper embrittlement management programs and structural integrity assessment methods. Additionally, there have been several large-scale experiments performed to further validate the integrity of RPVs. This chapter is focused on the embrittlement and integrity management approaches used in different countries that are operating nuclear power plants.
C1 [Server, W. L.] ATI Consulting, Black Mt, NC 28711 USA.
   [Nanstad, R. K.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
RP Server, WL (reprint author), ATI Consulting, 6 Laurel Branch Dr,POB 879, Black Mt, NC 28711 USA.
EM williamser@aol.com; nanstadrk@ornl.gov
NR 29
TC 0
Z9 0
U1 0
U2 1
PU WOODHEAD PUBL LTD
PI CAMBRIDGE
PA ABINGTON HALL ABINGTON, CAMBRIDGE CB1 6AH, CAMBS, ENGLAND
SN 2044-9364
BN 978-0-85709-647-0; 978-1-84569-967-3
J9 WOODHEAD PUBL SER EN
PY 2015
IS 26
BP 132
EP 155
DI 10.1533/9780857096470.2.132
PG 24
WC Materials Science, Multidisciplinary; Nuclear Science & Technology
SC Materials Science; Nuclear Science & Technology
GA BC0EG
UT WOS:000348986000007
ER

PT S
AU Nanstad, RK
   Server, WL
   Sokolov, MA
   Brumovsky, M
AF Nanstad, R. K.
   Server, W. L.
   Sokolov, M. A.
   Brumovsky, M.
BE Soneda, N
TI Evaluating the fracture toughness of reactor pressure vessel (RPV)
   materials subject to embrittlement
SO IRRADIATION EMBRITTLEMENT OF REACTOR PRESSURE VESSELS (RPVS) IN NUCLEAR
   POWER PLANTS
SE Woodhead Publishing Series in Energy
LA English
DT Article; Book Chapter
DE fracture toughness; J-integral; master curve; irradiation; crack-arrest;
   embrittlement; Charpy impact; nil-ductility transition (NDT)
   temperature; pressurized water reactor (PWR)
ID MASTER CURVE ANALYSIS; FERRITIC STEELS; RADIATION; SPECIMENS; CHARPY
AB This chapter discusses the fracture toughness of reactor pressure vessel (RPV) materials as a consequence of service in a neutron irradiation environment. Fracture toughness of the materials is directly related to structural integrity of the operating RPV and the materials must be evaluated relative to their radiation sensitivity and effects on overall structural integrity. In radiation-sensitive steel, the fracture toughness is decreased and is the property used to describe the radiation-induced embrittlement. The chapter presents a brief history of the development of fracture mechanics followed by more detailed discussions of different aspects of material fracture toughness under both quasi-static and dynamic loading conditions.
C1 [Nanstad, R. K.; Sokolov, M. A.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
   [Server, W. L.] ATI Consulting, Black Mt, NC 28711 USA.
   [Brumovsky, M.] Nucl Res Inst Rez Plc, Husinec Rez 25068, Czech Republic.
RP Nanstad, RK (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, 1 Bethel Valley Rd,MS 6138, Oak Ridge, TN 37831 USA.
EM nanstadrk@ornl.gov; williamser@aol.com; sokolovm@ornl.gov; bru@ujv.cz
NR 74
TC 0
Z9 0
U1 0
U2 1
PU WOODHEAD PUBL LTD
PI CAMBRIDGE
PA ABINGTON HALL ABINGTON, CAMBRIDGE CB1 6AH, CAMBS, ENGLAND
SN 2044-9364
BN 978-0-85709-647-0; 978-1-84569-967-3
J9 WOODHEAD PUBL SER EN
PY 2015
IS 26
BP 295
EP 332
DI 10.1533/9780857096470.3.295
PG 38
WC Materials Science, Multidisciplinary; Nuclear Science & Technology
SC Materials Science; Nuclear Science & Technology
GA BC0EG
UT WOS:000348986000011
ER

PT J
AU Williams, PT
AF Williams, Paul T.
TI Lower Risk of Alzheimer's Disease Mortality with Exercise, Statin, and
   Fruit Intake
SO JOURNAL OF ALZHEIMERS DISEASE
LA English
DT Article
DE Alzheimer's disease; diet; epidemiology; prevention; prospective cohort
   study; running; statins; walking
ID CORONARY-HEART-DISEASE; MILD COGNITIVE IMPAIRMENT; CLINICAL-TRIAL
   COHORT; MEDITERRANEAN DIET; PHYSICAL-ACTIVITY; VEGETABLE CONSUMPTION;
   REDUCED RISK; VITAMIN-D; DEMENTIA; CHOLESTEROL
AB Background: Whether lifestyle affects Alzheimer's disease (AD) risk remains controversial.
   Objective: Test whether exercise, diet, or statins affect AD mortality in 153,536 participants of the National Runners' and Walkers' Health Studies.
   Methods: Hazard ratios (HR) and 95% confidence intervals (95% CI) were obtained from Cox proportional hazard analyses for AD mortality versus baseline metabolic equivalent (MET) hours/d of exercise energy expenditure (1 MET equals approximately 1 km run), statin use, and fruit intake when adjusted for age, race, gender, education, and exercise mode.
   Results: The National Death Index identified 175 subjects who died with AD listed as an underlying (n = 116) or contributing (n = 59) cause of death during 11.6-year average mortality surveillance. Relative to exercising <1.07 MET-hours/d, AD mortality was 6.0% lower for 1.07 to 1.8 MET-hours/d (HR: 0.94, 95% CI: 0.59 to 1.46, p = 0.79), 24.8% lower for 1.8 to 3.6 MET-hours/d (HR: 0.75, 95% CI: 0.50 to 1.13, p = 0.17), and 40.1% lower for >= 3.6 MET-hours/d (HR: 0.60, 95% CI: 0.37 to 0.97, p = 0.04). Relative to non-use, statin use was associated with 61% lower AD mortality (HR: 0.39, 95% CI: 0.15 to 0.82, p = 0.01), whereas use of other cholesterol-lowering medications was not (HR: 0.78, 95% CI: 0.40 to 1.38, p = 0.42). Relative to <1 piece of fruit/day, consuming 2 to 3 pieces daily was associated with 39.7% lower AD mortality (HR: 0.60, 95% CI: 0.39 to 0.91, p = 0.02) and >= 3 pieces/day with 60.7% lower AD mortality (HR: 0.39, 95% CI: 0.22 to 0.67, p = 0.0004).
   Conclusions: Exercise, statin, and fruit intake were associated with lower risk for AD mortality.
C1 Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA.
RP Williams, PT (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Donner 464,1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM ptwilliams@lbl.gov
FU National Heart, Lung, and Blood Institute [HL094717]
FX This research was supported by grant HL094717 from the National Heart,
   Lung, and Blood Institute and was conducted at the Ernest Orlando
   Lawrence Berkeley National Laboratory (Department of Energy
   DE-AC03-76SF00098 to the University of California). The funders had no
   role in study design, data collection and analysis, decision to publish,
   or preparation of the manuscript. The authors have declared that no
   competing interests exist. PTW had full access to all of the data in the
   study and takes responsibility for the integrity of the data and the
   accuracy of the data analysis.
NR 53
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U1 5
U2 20
PU IOS PRESS
PI AMSTERDAM
PA NIEUWE HEMWEG 6B, 1013 BG AMSTERDAM, NETHERLANDS
SN 1387-2877
EI 1875-8908
J9 J ALZHEIMERS DIS
JI J. Alzheimers Dis.
PY 2015
VL 44
IS 4
BP 1121
EP 1129
DI 10.3233/JAD-141929
PG 9
WC Neurosciences
SC Neurosciences & Neurology
GA CC0BW
UT WOS:000350001000008
PM 25408208
ER

PT J
AU Bridges, JC
   Schwenzer, SP
   Leveille, R
   Westall, F
   Wiens, RC
   Mangold, N
   Bristow, T
   Edwards, P
   Berger, G
AF Bridges, J. C.
   Schwenzer, S. P.
   Leveille, R.
   Westall, F.
   Wiens, R. C.
   Mangold, N.
   Bristow, T.
   Edwards, P.
   Berger, G.
TI Diagenesis and clay mineral formation at Gale Crater, Mars
SO JOURNAL OF GEOPHYSICAL RESEARCH-PLANETS
LA English
DT Article
DE Mars; Mars Science Laboratory; clay; Yellowknife Bay; diagenesis
ID GENERATED HYDROTHERMAL SYSTEMS; ALTERATION ASSEMBLAGES; MARTIAN
   METEORITES; SATURATION STATE; YELLOWKNIFE BAY; NATURAL-WATERS; ORIGIN;
   DISSOLUTION; EVOLUTION; PHYLLOSILICATES
AB The Mars Science Laboratory rover Curiosity found host rocks of basaltic composition and alteration assemblages containing clay minerals at Yellowknife Bay, Gale Crater. On the basis of the observed host rock and alteration minerals, we present results of equilibrium thermochemical modeling of the Sheepbed mudstones of Yellowknife Bay in order to constrain the formation conditions of its secondary mineral assemblage. Building on conclusions from sedimentary observations by the Mars Science Laboratory team, we assume diagenetic, in situ alteration. The modeling shows that the mineral assemblage formed by the reaction of a CO2-poor and oxidizing, dilute aqueous solution (Gale Portage Water) in an open system with the Fe-rich basaltic-composition sedimentary rocks at 10-50 degrees C and water/rock ratio (mass of rock reacted with the starting fluid) of 100-1000, pH of similar to 7.5-12. Model alteration assemblages predominantly contain phyllosilicates (Fe-smectite, chlorite), the bulk composition of a mixture of which is close to that of saponite inferred from Chemistry and Mineralogy data and to that of saponite observed in the nakhlite Martian meteorites and terrestrial analogues. To match the observed clay mineral chemistry, inhomogeneous dissolution dominated by the amorphous phase and olivine is required. We therefore deduce a dissolving composition of approximately 70% amorphous material, with 20% olivine, and 10% whole rock component.
C1 [Bridges, J. C.; Edwards, P.] Univ Leicester, Dept Phys & Astron, Space Res Ctr, Leicester LE1 7RH, Leics, England.
   [Schwenzer, S. P.] Open Univ, Dept Phys Sci, Milton Keynes MK7 6AA, Bucks, England.
   [Leveille, R.] McGill Univ, Dept Earth & Planetary Sci, Montreal, PQ, Canada.
   [Westall, F.] CNRS, Ctr Biophys Mol, Orleans 2, France.
   [Wiens, R. C.] Los Alamos Natl Lab, Los Alamos, NM USA.
   [Mangold, N.] CNRS, UMR6112, LPGN, Nantes, France.
   [Mangold, N.] Univ Nantes, Nantes, France.
   [Bristow, T.] NASA, Ames Res Ctr, Exobiol Branch, Moffett Field, CA 94035 USA.
   [Berger, G.] Univ Toulouse 3, IRAP, CNRS, F-31062 Toulouse, France.
RP Bridges, JC (reprint author), Univ Leicester, Dept Phys & Astron, Space Res Ctr, Leicester LE1 7RH, Leics, England.
EM j.bridges@le.ac.uk
RI BERGER, Gilles/F-7118-2016; 
OI Schwenzer, Susanne Petra/0000-0002-9608-0759
FU UKSA; OU Research Investment Fellowship
FX J.C.B. and S.P.S. are funded by UKSA. S.P.S. was in part funded by an OU
   Research Investment Fellowship. The mineralogical data used for modeling
   from the Mars Science Laboratory mission in this paper are available in
   published articles, referred to in the text [e.g., Vaniman et al.,
   2014].
NR 59
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Z9 12
U1 3
U2 22
PU AMER GEOPHYSICAL UNION
PI WASHINGTON
PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA
SN 2169-9097
EI 2169-9100
J9 J GEOPHYS RES-PLANET
JI J. Geophys. Res.-Planets
PD JAN
PY 2015
VL 120
IS 1
BP 1
EP 19
DI 10.1002/2014JE004757
PG 19
WC Geochemistry & Geophysics
SC Geochemistry & Geophysics
GA CC0WD
UT WOS:000350058500001
ER

PT J
AU Kellerman, AC
   Shprits, YY
   Makarevich, RA
   Spanswick, E
   Donovan, E
   Reeves, G
AF Kellerman, A. C.
   Shprits, Y. Y.
   Makarevich, R. A.
   Spanswick, E.
   Donovan, E.
   Reeves, G.
TI Characterization of the energy-dependent response of riometer absorption
SO JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS
LA English
DT Article
DE cosmic noise absorption; riometer; electron precipitation; radiation
   belts; particle modeling; electron energy
ID AURORAL RADIO ABSORPTION; RADIATION BELT ELECTRONS; IMAGING RIOMETER;
   RELATIVISTIC ELECTRONS; MORNING SECTOR; IONOSPHERIC ABSORPTION; RESONANT
   DIFFUSION; SPIKE EVENTS; COSMIC NOISE; E-REGION
AB Ground-based riometers provide an inexpensive means to continuously remote sense the precipitation of electrons in the dynamic auroral region of Earth's ionosphere. The energy-dependent relationship between riometer absorption and precipitating electrons is thus of great importance for understanding the loss of electrons from the Earth's magnetosphere. In this study, statistical and event-based analyses are applied to determine the energy of electrons to which riometers chiefly respond. Time-lagged correlation analysis of trapped to precipitating fluxes shows that daily averaged absorption best correlates with approximate to 60 keV trapped electron flux at zero-time lag, although large variability is observed across different phases of the solar cycle. High-time resolution statistical cross-correlation analysis between signatures observed by riometer stations, and assuming electron motion due to gradient and curvature drift, results in inferred energies of 10-100 keV, with a clear maximum in occurrence for 40-60 keV electrons. One event is considered in detail utilizing riometer absorption signatures obtained from several stations. The mean inferred energies for the initial rise time and peak of the absorption after correction for electric field effects were approximate to 70 keV and approximate to 60 keV, respectively. The analyses presented provide a means to characterize the energy of electrons to which riometers are responding in both a statistical sense and during the evolution of individual events.
C1 [Kellerman, A. C.; Shprits, Y. Y.] Univ Calif Los Angeles, Dept Earth Planetary & Space Sci, Los Angeles, CA 90095 USA.
   [Shprits, Y. Y.] MIT, Dept Earth Atmospher & Planetary Sci, Cambridge, MA 02139 USA.
   [Shprits, Y. Y.] Skolkovo Inst Sci & Technol, Skolkovo, Moscow Region, Russia.
   [Makarevich, R. A.] Univ Alaska Fairbanks, Inst Geophys, Fairbanks, AK 99775 USA.
   [Makarevich, R. A.] Univ Alaska Fairbanks, Dept Phys, Fairbanks, AK USA.
   [Spanswick, E.; Donovan, E.] Univ Calgary, Dept Phys & Astron, Calgary, AB T2N 1N4, Canada.
   [Reeves, G.] Los Alamos Natl Lab, Space Sci & Applicat Grp, Los Alamos, NM USA.
RP Kellerman, AC (reprint author), Univ Calif Los Angeles, Dept Earth Planetary & Space Sci, Los Angeles, CA 90095 USA.
EM akellerman@igpp.ucla.edu
RI Kellerman, Adam/B-6525-2013; Reeves, Geoffrey/E-8101-2011; 
OI Kellerman, Adam/0000-0002-2315-936X; Reeves,
   Geoffrey/0000-0002-7985-8098; Donovan, Eric/0000-0002-8557-4155
FU NSF CEDAR [AGS-1243183]; UC Lab Fees Research Program [116720]
FX This research was supported by NSF CEDAR grant AGS-1243183 and UC Lab
   Fees Research Program grant 116720. The authors would like to thank
   Reeves et al. [2011] for providing the long-term daily averaged LANL/GEO
   data set. The OMNI data are available at
   ftp://nssdcftp.gsfc.nasa.gov/spacecraft_data/omni/omni2.txt, the
   riometer data are available at
   ftp://aurora.phys.ucalgary.ca/data/riometer/. This work used
   computational and storage services associated with the Hoffman2 Shared
   Cluster provided by UCLA Institute for Digital Research and Education's
   Research Technology Group.
NR 77
TC 1
Z9 1
U1 0
U2 2
PU AMER GEOPHYSICAL UNION
PI WASHINGTON
PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA
SN 2169-9380
EI 2169-9402
J9 J GEOPHYS RES-SPACE
JI J. Geophys. Res-Space Phys.
PD JAN
PY 2015
VL 120
IS 1
BP 615
EP 631
DI 10.1002/2014JA020027
PG 17
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA CB8OX
UT WOS:000349891300040
ER

PT J
AU Venna, SR
   Lartey, M
   Li, T
   Spore, A
   Kumar, S
   Nulwala, HB
   Luebke, DR
   Rosi, NL
   Albenze, E
AF Venna, Surendar R.
   Lartey, Michael
   Li, Tao
   Spore, Alex
   Kumar, Santosh
   Nulwala, Hunaid B.
   Luebke, David R.
   Rosi, Nathaniel L.
   Albenze, Erik
TI Fabrication of MMMs with improved gas separation properties using
   externally-functionalized MOF particles
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID MIXED-MATRIX MEMBRANES; METAL-ORGANIC FRAMEWORKS; CO2/CH4 SEPARATION;
   GLASSY-POLYMERS; PORE-SIZE; ZEOLITE; NANO; PERFORMANCE; COMPOSITES;
   ADSORPTION
AB Mixed matrix membranes (MMM) have the potential to overcome the limitations of traditional polymeric membranes for gas separation by improving both the permeability and selectivity. The most difficult challenge is accessing defect free and optimized MMM membranes. Defects are generally due to incompatible interfaces between the polymer and the filler particle. Herein, we present a new approach to modify and optimize the surface of UiO-66-NH2 based MOF particles to improve its interaction with Matrimid (R) polymer. A series of surface modified UiO-66-NH2 particles were synthesized and characterized using H-1 NMR spectroscopy, mass spectrometry, XPS, and powder X-ray diffraction. MMMs containing surface optimized MOF particles exhibit improved thermal and mechanical properties. Most importantly, the MMMs show significantly enhanced gas separation properties; CO2 permeability was increased by similar to 200% and CO2/N-2 ideal selectivity was increased by similar to 25%. These results confirm the success of the proposed technique to mitigate defective MOF/Matrimid (R) interfaces.
C1 [Venna, Surendar R.; Lartey, Michael; Kumar, Santosh; Nulwala, Hunaid B.; Luebke, David R.; Albenze, Erik] Natl Energy Technol Lab, Pittsburgh, PA 15236 USA.
   [Venna, Surendar R.] W Virginia Univ, Corp Res, Morgantown, WV 26506 USA.
   [Li, Tao; Spore, Alex; Rosi, Nathaniel L.] Univ Pittsburgh, Pittsburgh, PA 15260 USA.
   [Nulwala, Hunaid B.] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA.
   [Albenze, Erik] URS Energy & Construct, Pittsburgh, PA 15236 USA.
   [Lartey, Michael; Kumar, Santosh] Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37831 USA.
RP Albenze, E (reprint author), Natl Energy Technol Lab, Pittsburgh, PA 15236 USA.
EM nrosi@pitt.edu; erik.albenze@netl.doe.gov
OI Nulwala, Hunaid/0000-0001-7481-3723
FU National Energy Technology Laboratory's ongoing research under the RES
   [DE-FE0004000]
FX This technical effort was performed in support of the National Energy
   Technology Laboratory's ongoing research under the RES contract
   DE-FE0004000. The authors would like to thank Dr Brian Adzima and Dr
   Elliot Roth for their input in thermal analysis of membrane using DSC.
NR 50
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U1 26
U2 119
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 9
BP 5014
EP 5022
DI 10.1039/c4ta05225k
PG 9
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CC0AM
UT WOS:000349997000033
ER

PT J
AU Lv, LF
   Chen, Z
   Liu, GK
   Huang, SM
   Pan, YX
AF Lv, Lifen
   Chen, Zhen
   Liu, Guokui
   Huang, Shaoming
   Pan, Yuexiao
TI Optimized photoluminescence of red phosphor K2TiF6:Mn4+ synthesized at
   room temperature and its formation mechanism
SO JOURNAL OF MATERIALS CHEMISTRY C
LA English
DT Article
ID LIGHT-EMITTING-DIODES; OPTICAL-PROPERTIES; HF/KMNO4 SOLUTION; LED
   APPLICATIONS; LUMINESCENCE
AB A red phosphor K2TiF6:Mn4+ (KTFM) has been synthesized by etching Ti(OC4H9)(4) in HF solution with KMnO4 and KF at room temperature for 30 min. The formation mechanism of red phosphor KTFM has been discussed based on detailed experimental results. We studied the influences of synthetic procedure and KMnO4 concentration on the powder color and intensity of phosphor luminescence. The actual doping concentration of Mn4+ in the K2TiF6 (KTF) host lattice of the phosphor has been investigated by measuring the concentration of filtrate through ICP-AES analysis. The results showed that about 32.4 mol% of Mn elements was doped into KTF crystals at optimal Mn4+ concentration (in precursor solution). The presence of HF was found to be essential to doping Mn4+ into KTF due to the weakly acidic and complexing properties of HF. The red luminescence of Mn4+ in KTF with a crystal structure matching standard card JCPDs (#28-0825), was first observed in the sample prepared from HF solution concentrations lower than 5 wt%. The dependence of the intensity of the luminescence on HF concentration might be due to the varying of Mn4+ concentrations in KTF crystals. Higher HF concentration was associated with lower yield, because KTF is soluble in HF at high concentrations. Encapsulation of the red phosphor KTFM with YAG:Ce on a GaN layer produces "warm" white LEDs with color rendering of 86 at 3251 K.
C1 [Lv, Lifen; Chen, Zhen; Huang, Shaoming; Pan, Yuexiao] Wenzhou Univ, Fac Chem & Mat Engn, Nanomat & Chem Key Lab, Wenzhou 325027, Zhejiang, Peoples R China.
   [Liu, Guokui] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Pan, YX (reprint author), Wenzhou Univ, Fac Chem & Mat Engn, Nanomat & Chem Key Lab, Wenzhou 325027, Zhejiang, Peoples R China.
EM yxpan8@gmail.com
FU Chinese NSF [51102185]; Qianjiang Talents Project [R20131019]
FX This research was jointly supported by Chinese NSF (Grant no. 51102185)
   and Qianjiang Talents Project (Grant no. R20131019).
NR 36
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U1 7
U2 63
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 9
BP 1935
EP 1941
DI 10.1039/c4tc02097a
PG 7
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CB6TG
UT WOS:000349759000008
ER

PT J
AU Borodin, O
   Han, SD
   Daubert, JS
   Seo, DM
   Yun, SH
   Henderson, WA
AF Borodin, Oleg
   Han, Sang-Don
   Daubert, James S.
   Seo, Daniel M.
   Yun, Sung-Hyun
   Henderson, Wesley A.
TI Electrolyte Solvation and Ionic Association VI. Acetonitrile-Lithium
   Salt Mixtures: Highly Associated Salts Revisited
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID N,N'-AROMATIC BIDENTATE LIGANDS; MOLECULAR-DYNAMICS SIMULATIONS;
   AMORPHOUS CONCENTRATED LIQUID; LI+ CATION COORDINATION; POLYMER
   ELECTROLYTES; CRYSTAL-STRUCTURES; LOCAL STRUCTURES; GROUP-1 SALTS; BASE
   RATIO; COMPLEXES
AB Molecular dynamics (MD) simulations of acetonitrile (AN) mixtures with LiBF4, LiCF3SO3 and LiCF3CO2 provide extensive details about the molecular- and mesoscale-level solution interactions and thus explanations as to why these electrolytes have very different thermal phase behavior and electrochemical/physicochemical properties. The simulation results are in full accord with a previous experimental study of these (AN)(n)-LiX electrolytes. This computational study reveals how the structure of the anions strongly influences the ionic association tendency of the ions, the manner in which the aggregate solvates assemble in solution and the length of time in which the anions remain coordinated to the Li+ cations in the solvates which result in dramatic variations in the transport properties of the electrolytes. (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 [Borodin, Oleg] US Army Res Lab, Electrochem Branch, Adelphi, MD 20783 USA.
   [Han, Sang-Don; Daubert, James S.; Seo, Daniel M.; Henderson, Wesley A.] N Carolina State Univ, Dept Chem & Biomol Engn, Ion Liquids & Electrolytes Energy Technol ILEET L, Raleigh, NC 27695 USA.
   [Yun, Sung-Hyun] Gwangju Inst Sci & Technol, Sch Environm Sci & Engn, Kwangju 500712, South Korea.
   [Henderson, Wesley A.] Pacific NW Natl Lab, Energy & Environm Directorate, Electrochem Mat & Syst EMS Grp, Richland, WA 99352 USA.
RP Borodin, O (reprint author), US Army Res Lab, Electrochem Branch, Adelphi, MD 20783 USA.
EM oleg.a.borodin.civ@mail.mil; Wesley.Henderson@pnnl.gov
RI Borodin, Oleg/B-6855-2012; 
OI Borodin, Oleg/0000-0002-9428-5291; Daubert, James/0000-0002-8151-9191
FU Department of Energy [DE-IA01-11EE003413]; U.S. Army Research Laboratory
   [DE-IA01-11EE003413]; U.S. Department of Energy, Office of Basic Energy
   Sciences, Division of Materials Sciences and Engineering [DE-SC0002169]
FX The computational work was partially supported by an Interagency
   Agreement between the U.S. Department of Energy and the U.S. Army
   Research Laboratory under DE-IA01-11EE003413 for the Office of Vehicle
   Technologies Programs including the Batteries for Advanced
   Transportation Technologies (BATT) Program. The authors wish to also
   express their gratitude to the U.S. Department of Energy, Office of
   Basic Energy Sciences, Division of Materials Sciences and Engineering
   which supported the evaluation of the computational work and preparation
   of the manuscript under Award DE-SC0002169.
NR 41
TC 8
Z9 8
U1 3
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 4
BP A501
EP A510
DI 10.1149/2.0891503jes
PG 10
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CB7SG
UT WOS:000349827200002
ER

PT J
AU Dees, DW
   Abraham, DP
   Lu, WQ
   Gallagher, KG
   Bettge, M
   Jansen, AN
AF Dees, Dennis W.
   Abraham, Daniel P.
   Lu, Wenquan
   Gallagher, Kevin G.
   Bettge, Martin
   Jansen, Andrew N.
TI Electrochemical Modeling and Performance of a Lithium- and
   Manganese-Rich Layered Transition-Metal Oxide Positive Electrode
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID ION BATTERIES; POROUS-ELECTRODE; CATHODE PERFORMANCE; COMPOSITE
   CATHODES; INSERTION CELL; VOLTAGE FADE; IMPEDANCE; OPTIMIZATION;
   CONDUCTIVITY; HYSTERESIS
AB The impedance of a lithium- and manganese-rich layered transition-metal oxide (MR-NMC) positive electrode, specifically Li1.2Ni0.15Mn0.55Co0.1O2, is compared to two other transition-metal layered oxide materials, specifically LiNi0.8Co0.15Al0.05O2 (NCA) and Li-1.05(Ni1/3Co1/3Mn1/3)(0.95)O-2 (NMC). A more detailed electrochemical impedance spectroscopy (EIS) study is conducted on the LMR-NMC electrode, which includes a range of states-of-charge (SOCs) for both current directions (i.e. charge and discharge) and two relaxation times (i.e. hours and one hundred hours) before the EIS sweep. The LMR-NMC electrode EIS studies are supported by half-cell constant current and galvanostatic intermittent titration technique (GITT) studies. Two types of electrochemical models are utilized to examine the results. The first type is a lithium ion cell electrochemical model for intercalation active material electrodes that includes a complex active material/electrolyte interfacial structure. The other is a lithium ion half-cell electrochemical model that focuses on the unique composite structure of the bulk LMR-NMC materials. (C) 2015 The Electrochemical Society. All rights reserved.
C1 [Dees, Dennis W.; Abraham, Daniel P.; Lu, Wenquan; Gallagher, Kevin G.; Bettge, Martin; Jansen, Andrew N.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Dees, DW (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM dees@anl.gov
RI Jansen, Andrew/Q-5912-2016
OI Jansen, Andrew/0000-0003-3244-7790
FU U.S. Department of Energy Office of Science laboratory
   [DE-AC02-06CH11357]
FX Support from the Vehicle Technologies Program, Hybrid and Electric
   Systems, David Howell (Team Lead) and Peter Faguy, at the U.S.
   Department of Energy, Office of Energy Efficiency and Renewable Energy,
   is gratefully acknowledged. 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 44
TC 5
Z9 5
U1 9
U2 85
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 4
BP A559
EP A572
DI 10.1149/2.0231504jes
PG 14
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CB7SG
UT WOS:000349827200010
ER

PT J
AU Deshpande, RD
   Ridgway, P
   Fu, YB
   Zhang, W
   Cai, JS
   Battaglia, V
AF Deshpande, Rutooj D.
   Ridgway, Paul
   Fu, Yanbao
   Zhang, Wei
   Cai, Jinshu
   Battaglia, Vincent
TI The Limited Effect of VC in Graphite/NMC Cells
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID LI-ION BATTERIES; SURFACE-FILM FORMATION; VINYLENE CARBONATE; NEGATIVE
   ELECTRODE; FORMING ADDITIVES; CYCLE LIFE; PERFORMANCE; SPECTROSCOPY;
   TEMPERATURE
AB Degradation at the electrode surfaces is one of the major reasons behind capacity fade in well-constructed batteries. The effect of electrolyte additives, in particular vinylene carbonate (VC), is studied extensively for different lithium-ion chemistries and is shown to improve columbic efficiency of some electrodes. We investigate the effect of VC additive in a graphite/NMC333 (lithiumnickel-manganese-cobalt oxide) cell. The addition of VC improves the rate performance, especially, at moderately high rates. A new three-electrode cell design with Li reference electrode was particularly useful in studying the rate performance of each electrode. The rate of side reactions is found to decrease with the addition of VC. Despite these important performance improvements, no significant improvement in the capacity retention is observed. This suggests that the side reactions in graphite/NCM cells consist of two types, (1) repairing cracked solid electrolyte interphase (SEI) on the negative electrode (results in a net consumption of Li from the positive electrode), (2) reforming SEI components that dissolve from the negative electrode and are oxidized at the positive electrode. The VC appears to reduce the second type but have negligible effect on the first. This indicates that columbic efficiency measurements are not a reliable indicator of cell cycle life. (C) The Author(s) 2014. Published by ECS. All rights reserved.
C1 [Deshpande, Rutooj D.] Ford Motor Co, Electrified Powertrain Engn, Detroit, MI 48124 USA.
   [Ridgway, Paul; Fu, Yanbao; Zhang, Wei; Cai, Jinshu; Battaglia, Vincent] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Energy & Environm Technol Div, Berkeley, CA 94720 USA.
RP Deshpande, RD (reprint author), Ford Motor Co, Electrified Powertrain Engn, Detroit, MI 48124 USA.
EM rdeshpan@ford.com
RI Fu, Yanbao/F-9583-2011
OI Fu, Yanbao/0000-0001-7752-680X
FU BATT program; U.S. Department of Energy
FX The authors acknowledge the BATT program and the U.S. Department of
   Energy for funding this project.
NR 22
TC 8
Z9 8
U1 6
U2 43
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 3
BP A330
EP A338
DI 10.1149/2.0221503jes
PG 9
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CB7QZ
UT WOS:000349823700013
ER

PT J
AU Hudak, NS
   Davis, LE
   Nagasubramanian, G
AF Hudak, Nicholas S.
   Davis, Lorie E.
   Nagasubramanian, Ganesan
TI Cycling-Induced Changes in the Entropy Profiles of Lithium Cobalt Oxide
   Electrodes
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID MONTE-CARLO SIMULATION; X-RAY-DIFFRACTION; LI-ION BATTERIES; MANGANESE
   OXIDE; CAPACITY FADE; INTERCALATION; THERMODYNAMICS; GRAPHITE; CHARGE;
   DISCHARGE
AB Entropy profiles of lithium cobalt oxide (LiCoO2) electrodes were measured at various stages in their cycle life to examine performance degradation and cycling-induced changes, or lack thereof, in thermodynamics. LiCoO2 electrodes were cycled at C/2 rate in half-cells (vs. lithium anodes) up to 20 cycles or C/5 rate in full cells (vs. MCMB anodes) up to 500 cycles. The electrodes were then subjected to entropy measurements (partial derivative E/partial derivative T, where E is open-circuit potential and T is temperature) in half-cells at regular intervals over the approximate range 0.5 <= x <= 1 in LixCoO2. Despite significant losses in capacity, the cycling did not result in any change to the overall shape of the entropy profile, indicating retention of the LiCoO2 structure, lithium insertion mechanism, and thermodynamics. This confirms that cycling-induced performance degradation in LiCoO2 electrodes is primarily caused by kinetic barriers that increase with cycling. Electrodes cycled at C/5 exhibited a subtle, quantitative, and gradual change in the entropy profile in the narrow potential range of the hexagonal-to-monoclinic phase transition. The observed change is indicative of a decrease in the intralayer lithium ordering that occurs at these potentials, and it demonstrates that a cycling-induced structural disorder accompanies the kinetic degradation mechanisms. (C) The Author(s) 2014. Published by ECS. All rights reserved.
C1 [Hudak, Nicholas S.; Davis, Lorie E.; Nagasubramanian, Ganesan] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Hudak, NS (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM nhudak@sandia.gov
RI Hudak, Nicholas/D-3529-2011
FU Laboratory Directed Research and Development program at Sandia National
   Laboratories; U.S. Department of Energy's National Nuclear Security
   Administration [DE-AC04-94AL85000]
FX The authors thank John Sullivan and Mark Rodriguez, both of Sandia
   National Laboratories, for helpful discussions. The authors gratefully
   acknowledge the financial support of the Laboratory Directed Research
   and Development program at Sandia National Laboratories. Sandia National
   Laboratories is a multiprogram laboratory managed and operated by Sandia
   Corporation, a wholly owned subsidiary of Lockheed Martin Corporation,
   for the U.S. Department of Energy's National Nuclear Security
   Administration under contract DE-AC04-94AL85000.
NR 49
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U1 2
U2 17
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 3
BP A315
EP A321
DI 10.1149/2.0071503jes
PG 7
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CB7QZ
UT WOS:000349823700011
ER

PT J
AU Knehr, KW
   Eng, C
   Chen-Wiegart, YCK
   Wang, J
   West, AC
AF Knehr, K. W.
   Eng, Christopher
   Chen-Wiegart, Yu-chen Karen
   Wang, Jun
   West, Alan C.
TI In Situ Transmission X-Ray Microscopy of the Lead Sulfate Film Formation
   on Lead in Sulfuric Acid
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID ACTIVE-PASSIVE TRANSITION; EC-AFM; NEGATIVE ELECTRODES; ANODIC
   OXIDATION; FORM PBSO4; BATTERIES; PB; MECHANISM; PERFORMANCE;
   DISSOLUTION
AB Transmission X-ray microscopy is utilized to monitor, in real time, the behavior of the PbSO4 film that is formed on Pb in H2SO4. Images collected from the synchrotron x-rays are coupled with voltammetric data to study the initial formation, the resulting passivation, and the subsequent reduction of the film. It is concluded with support from quartz-crystal-microbalance experiments that the initial formation of PbSO4 crystals occurs as a result of acidic corrosion. In addition, the film is shown to coalesce during the early stages of galvanostatic oxidation and to passivate as a result of morphological changes in the existing film. Finally, it is observed that the passivation process results in the formation of large PbSO4 crystals with low area-to-volume ratios, which are difficult to reduce under both galvanostatic and potentiostatic conditions. (C) The Author(s) 2014. Published by ECS. All rights reserved.
C1 [Knehr, K. W.; West, Alan C.] Columbia Univ, Dept Chem Engn, New York, NY 10027 USA.
   [Eng, Christopher; Chen-Wiegart, Yu-chen Karen; Wang, Jun] Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA.
RP Knehr, KW (reprint author), Columbia Univ, Dept Chem Engn, New York, NY 10027 USA.
EM kwk2111@columbia.edu
RI Knehr, Kevin/R-4127-2016
OI Knehr, Kevin/0000-0001-5571-1537
FU National Science Foundation [1144155]; American Recovery and
   Reinvestment Act through 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-AC02-98CH10886]
FX K. W. K. greatly acknowledges the support of the National Science
   Foundation Graduate Research Fellowship under grant No. 1144155. Any
   opinions, findings, and conclusions or recommendations expressed in this
   material are those of the authors and do not necessarily reflect the
   views of the National Science Foundation.; This work was supported in
   part by the American Recovery and Reinvestment Act funding through
   Department of Energy, Office of Science, Office of Basic Energy
   Sciences. Use of the National Synchrotron Light Source, Brookhaven
   National Laboratory for this work was supported by the U.S. Department
   of Energy, Office of Science, Office of Basic Energy Sciences under
   Contract No. DE-AC02-98CH10886.
NR 41
TC 2
Z9 2
U1 3
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 3
BP A255
EP A261
DI 10.1149/2.0141503jes
PG 7
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CB7QZ
UT WOS:000349823700002
ER

PT J
AU Lee, E
   Koritala, R
   Miller, DJ
   Johnson, CS
AF Lee, Eungje
   Koritala, Rachel
   Miller, Dean J.
   Johnson, Christopher S.
TI Aluminum and Gallium Substitution into 0.5Li(2)MnO3 center dot
   0.5Li(Ni0.375Mn0.375Co0.25)O-2 Layered Composite and the Voltage Fade
   Effect
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID LITHIUM-ION BATTERIES; X-RAY-DIFFRACTION; CATHODE MATERIALS;
   ELECTROCHEMICAL PERFORMANCE; LOCAL-STRUCTURE; SECONDARY BATTERIES;
   ELECTRON-MICROSCOPY; RECHARGEABLE CELLS; MANGANESE OXIDES; SPINEL PHASE
AB Lithium- and manganese- rich layered composite cathodes in the general form (Li2MnO3 center dot LiMO2; M = transition metals), suffer from voltage profile suppression during cycling in Li- ion cells leading to overall gradual energy losses in the system. The suppression in cathode voltage which is called ` voltage fade' is a general phenomenon for these class of materials which needs to be understood and mitigated for enabling this chemistry in advanced Li- ion cells. Synthetic manipulation of the composition in 0.5Li(2)MnO(3)center dot 0.5LiNi(0.375)Mn(0.375)Co(0.25)O(2) (= Li1.2Ni0.15Mn0.55Co0.1O2 in layered notation) cathode material via aluminum and gallium substitution (max. 10%) via sol- gel reaction was completed and the voltage fade percentage was measured following a prescribed electrochemical testing protocol. While the specific capacities (similar to 250 mAh/g) are unaffected by the Al and Ga substitution (up to 5%), similar to 3 to 4% of the impedance- corrected average voltage is still lost (first 25 cycles) which is comparable to what the pristine material experiences. This result suggests that the path of structural change that occurs in the material during Li cycling is unaltered by synthetic manipulation of octahedral and/or tetrahedral sites though the use of Al and Ga non- redox active cations. (C) The Author(s) 2014. Published by ECS. All rights reserved.
C1 [Lee, Eungje; Johnson, Christopher S.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
   [Koritala, Rachel; Miller, Dean J.] Argonne Natl Lab, Electron Microscopy Ctr, Ctr Nanoscale Mat, Argonne, IL 60439 USA.
RP Lee, E (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM eungje.lee@anl.gov
FU U.S. Department of Energy, Office of Energy Efficiency and Renewable
   Energy; U.S. Department of Energy, Office of Science, Office of Basic
   Energy Sciences [DE-AC02-06CH11357]; U.S. Department of Energy Office of
   Science [DE-AC02-06CH11357]
FX Support from the Vehicle Technologies Program, Hybrid and Electric
   Systems, in particular, David Howell, Tien Duong, and Peter Faguy, at
   the U.S. Department of Energy, Office of Energy Efficiency and Renewable
   Energy is gratefully acknowledged. Use of the Center for Nanoscale
   Materials, including resources in the Electron Microscopy Center, was
   supported by the U.S. Department of Energy, Office of Science, Office of
   Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.; The
   submitted manuscript has been created by UChicago Argonne, LLC, Operator
   of Argonne National Laboratory ("Argonne"). Argonne, a U.S. Department
   of Energy Office of Science laboratory, is operated under Contract 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 46
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U1 7
U2 56
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 3
BP A322
EP A329
DI 10.1149/2.0321503jes
PG 8
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CB7QZ
UT WOS:000349823700012
ER

PT J
AU Schauser, NS
   Harry, KJ
   Parkinson, DY
   Watanabe, H
   Balsara, NP
AF Schauser, Nicole S.
   Harry, Katherine J.
   Parkinson, Dilworth Y.
   Watanabe, Hiroshi
   Balsara, Nitash P.
TI Lithium Dendrite Growth in Glassy and Rubbery Nanostructured Block
   Copolymer Electrolytes
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID TIME-TEMPERATURE SUPERPOSITION; COMPOSITE POLYMER ELECTROLYTES;
   ALKALI-METAL SALTS; POLY(ETHYLENE OXIDE); MOLECULAR-WEIGHT;
   ELECTROCHEMICAL PROPERTIES; LITHIUM/POLYMER CELLS;
   MECHANICAL-PROPERTIES; ORGANIC ELECTROLYTE; IONIC-CONDUCTIVITY
AB Enabling the use of lithium metal anodes is a critical step required to dramatically increase the energy density of rechargeable batteries. However, dendrite growth in lithium metal batteries, and a lack of fundamental understanding of the factors governing this growth, is a limiting factor preventing their adoption. Herein we present the effect of battery cycling temperature, ranging from 90 to 120 degrees C, on dendrite growth through a polystyrene-block-poly(ethylene oxide)-based electrolyte. This temperature range encompasses the glass transition temperature of polystyrene (107 degrees C). A slight increase in the cycling temperature of symmetric lithium-polymer-lithium cells from 90 to 105 degrees C results in a factor of five decrease in the amount of charge that can be passed before short circuit. Synchrotron hard X-ray microtomography experiments reveal a shift in dendrite location from primarily within the lithium electrode at 90 degrees C, to primarily within the electrolyte at 105 degrees C. Rheological measurements show a large change in mechanical properties over this temperature window. Time-temperature superposition was used to interpret the rheological data. Dendrite growth characteristics and cell lifetimes correlate with the temperature-dependent shift factors used for time-temperature superposition. Our work represents a step toward understanding the factors that govern lithium dendrite growth in viscoelastic electrolytes. (C) The Author(s) 2014. Published by ECS. All rights reserved.
C1 [Schauser, Nicole S.; Harry, Katherine J.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
   [Schauser, Nicole S.; Harry, Katherine J.; Balsara, Nitash P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
   [Parkinson, Dilworth Y.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source Div, Berkeley, CA 94720 USA.
   [Watanabe, Hiroshi] Kyoto Univ, Inst Chem Res, Uji, Kyoto 6110011, Japan.
   [Balsara, Nitash P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
   [Balsara, Nitash P.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA.
RP Schauser, NS (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
EM nbalsara@berkeley.edu
FU Electron Microscopy of Soft Matter Program from the Office of Science,
   Office of Basic Energy Sciences, Materials Sciences and Engineering
   Division of the U.S. Department of Energy [DE-AC02-05CH11231]; BATT
   program from the Vehicle Technologies program, through the Office of
   Energy Efficiency and Renewable Energy under U.S. DOE
   [DE-AC02-05CH11231]; Office of Science, Office of Basic Energy Sciences,
   of the U.S. Department of Energy [DE-AC02-05CH11231]; National Science
   Foundation Graduate Research Fellowship
FX We thank Jing Sun of the Lawrence Berkeley National Laboratory, for her
   help with the DSC sample preparation and measurements. Primary funding
   for the work was provided by the Electron Microscopy of Soft Matter
   Program from the Office of Science, Office of Basic Energy Sciences,
   Materials Sciences and Engineering Division of the U.S. Department of
   Energy under Contract No. DE-AC02-05CH11231. The battery assembly
   portion of the project was supported by the BATT program from the
   Vehicle Technologies program, through the Office of Energy Efficiency
   and Renewable Energy under U.S. DOE Contract DE-AC02-05CH11231. Hard
   X-ray microtomography experiments were performed 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. Katherine J. Harry was supported by a National
   Science Foundation Graduate Research Fellowship.
NR 67
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Z9 11
U1 13
U2 84
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 3
BP A398
EP A405
DI 10.1149/2.0511503jes
PG 8
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CB7QZ
UT WOS:000349823700022
ER

PT J
AU Takahashi, K
   Srinivasan, V
AF Takahashi, Kenji
   Srinivasan, Venkat
TI Examination of Graphite Particle Cracking as a Failure Mode in
   Lithium-Ion Batteries: A Model-Experimental Study
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID HYBRID-ELECTRIC VEHICLES; DIFFUSION-COEFFICIENT; RATE CAPABILITY;
   INDUCED STRESS; CAPACITY FADE; CELL; INTERCALATION; DEGRADATION;
   SIMULATION; FRACTURE
AB Capacity fade in lithium-ion batteries remains an area of active research, with failure of the graphite anode thought to be an important contributor. While the formation of the solid electrolyte interphase and the subsequent loss of cyclable lithium have been well studied, mechanical degradation remains an area where ambiguity remains. While there appears to be little experimental evidence that suggest that macroscopic particle cracking occurs, mathematical models have suggested that this phenomenon is likely. The goal of this paper is to clarify this ambiguity by combining experimental cycling, mathematical stress modeling, and post-mortem microscopy. We experimentally determine an average diffusion coefficient of lithium in graphite using a thin-layer electrode and use this information in a diffusion-induced stress model. Our results suggest that cracking is not likely during lithiation due to the proximity of equilibrium potential to the cutoff potential. On delithiation, at 25 degrees C, even at 30 Crate cracking is unlikely while at -10 degrees C, a rate of 10 degrees C can lead to particle cracking. By extrapolating the results of the thin-layer electrode to a thick porous electrode, we found that graphite cracking is unlikely to occur during typical vehicle operations. (C) The Author(s) 2015. Published by ECS. This is an open access article distributed under the terms of the Creative Commons Attribution Non-Commercial No Derivatives 4.0 License (CC BY-NC-ND, http://creativecommons.org/licenses/by-nc-nd/4.0/), which permits non-commercial reuse, distribution, and reproduction in any medium, provided the original work is not changed in any way and is properly cited. For permission for commercial reuse, please email: oa@electrochem.org.All rights reserved.
C1 [Takahashi, Kenji] Toyota Motor Co Ltd, Hybrid Vehicle Battery Unit, Dev Div, Toyota, Aichi 4718571, Japan.
   [Takahashi, Kenji; Srinivasan, Venkat] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
RP Takahashi, K (reprint author), Toyota Motor Co Ltd, Hybrid Vehicle Battery Unit, Dev Div, Toyota, Aichi 4718571, Japan.
EM kenjitakahashi@mail.toyota.co.jp
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
   Batteries for Advanced Transportation Technologies (BATT) Program.
NR 43
TC 15
Z9 15
U1 6
U2 43
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 4
BP A635
EP A645
DI 10.1149/2.0281504jes
PG 11
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CB7SG
UT WOS:000349827200019
ER

PT J
AU Takeuchi, ES
   Kim, YJ
   Huang, JP
   Marschilok, AC
   Takeuchi, KJ
AF Takeuchi, Esther S.
   Kim, Young Jin
   Huang, Jianping
   Marschilok, Amy C.
   Takeuchi, Kenneth J.
TI Electrochemistry of Cu0.5VOPO4 center dot 2H(2)O: A Promising Mixed
   Metal Phosphorous Oxide for Secondary Lithium based Batteries
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID X-RAY-DIFFRACTION; CATHODE MATERIAL; ABSORPTION SPECTROSCOPY;
   HYDROTHERMAL SYNTHESIS; MECHANISTIC INSIGHTS; ION BATTERIES; IN-SITU;
   PHOSPHATES; CUV2O6; LI
AB Bimetallic mixed metal vanadium phosphorous oxide structures (MM'PxOy) have been the subject of much recent electrochemistry study. In analogy to silver vanadium phosphorous oxides, this study involves copper vanadium phosphorous oxide. Under galvanostatic discharge in lithium anode cells, the Cu0.5VOPO4 center dot 2H(2)O (CuVPO) material delivered similar to 280 mAh/g to 1.5 V. Unlike silver vanadium phosphorous oxides, crystallographic evaluation indicated little structural change upon electrochemical reduction of CuVPO, with no significant change in interlayer spacing and no evidence of copper metal formation. Notably, secondary battery evaluation showed retention of similar to 100 mAh/g at C/20 with little fade, a significant improvement under repeated cycling relative to a related silver based material. (C) The Author(s) 2014. Published by ECS. All rights reserved.
C1 [Takeuchi, Esther S.; Huang, Jianping; Marschilok, Amy C.; Takeuchi, Kenneth J.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11790 USA.
   [Takeuchi, Esther S.; Marschilok, Amy C.; Takeuchi, Kenneth J.] SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11790 USA.
   [Takeuchi, Esther S.] Brookhaven Natl Lab, Upton, NY 11973 USA.
   [Kim, Young Jin] SUNY Buffalo, Dept Chem & Biol Engn, Buffalo, NY 14260 USA.
RP Takeuchi, ES (reprint author), SUNY Stony Brook, Dept Chem, Stony Brook, NY 11790 USA.
EM esther.takeuchi@stonybrook.edu; amy.marschilok@stonybrook.edu;
   kenneth.takeuchi.1@stonybrook.edu
RI Huang, Jianping/C-9379-2014
OI Huang, Jianping/0000-0002-8391-1381
FU Department of Energy, Office of Basic Energy Sciences [DE-SC0008512];
   National Institutes of Health from the National Heart, Lung, and Blood
   Institute [1R01HL093044-01A1]
FX The synthesis, characterization, study as a secondary battery material,
   and mechanistic investigation of the material as a function of
   electrochemical reduction were supported by the Department of Energy,
   Office of Basic Energy Sciences, under grant DE-SC0008512. Primary
   battery use studies evaluating pulse performance were supported by the
   National Institutes of Health under grant 1R01HL093044-01A1 from the
   National Heart, Lung, and Blood Institute.
NR 31
TC 0
Z9 0
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 3
BP A295
EP A299
DI 10.1149/2.0251503jes
PG 5
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CB7QZ
UT WOS:000349823700008
ER

PT J
AU Vogl, US
   Lux, SF
   Crumlin, EJ
   Liu, Z
   Terborg, L
   Winter, M
   Kostecki, R
AF Vogl, Ulrike S.
   Lux, Simon F.
   Crumlin, Ethan J.
   Liu, Zhi
   Terborg, Lydia
   Winter, Martin
   Kostecki, Robert
TI The Mechanism of SEI Formation on a Single Crystal Si(100) Electrode
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID LITHIUM-ION BATTERIES; ORGANIC CARBONATE ELECTROLYTES; GRAPHITE
   NEGATIVE-ELECTRODES; NANO-SILICON ELECTRODE; THIN-FILM ELECTRODE; PLANE
   SURFACE-AREA; SOLID-ELECTROLYTE; FLUOROETHYLENE CARBONATE;
   PHOTOELECTRON-SPECTROSCOPY; NANOSILICON ELECTRODES
AB A fundamental study of interfacial phenomena on a Si(100) single crystal electrode in organic carbonate-based electrolytes was carried out. The SEI formation on the Si(100) single crystal electrode was investigated as a function of the electrolyte composition, electrode potential and LixSi lithiation degree. Fourier transform infrared spectroscopy (FTIR) and X-ray photon spectroscopy (XPS) studies of the SEI layer during early stages of SEI formation indicate a strong dependence of the SEI composition on the electrolyte composition. However, the influence of the electrolyte composition becomes negligible at low potentials, when lithium alloys with Si and forms amorphous LixSi. The effect of vinylene carbonate (VC) and fluoroethylene carbonate (FEC) electrolyte additives on the composition of the SEI layer was evaluated. (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 [Vogl, Ulrike S.; Winter, Martin] Univ Munster, MEET Battery Res Ctr, Inst Phys Chem, D-48149 Munster, Germany.
   [Vogl, Ulrike S.; Lux, Simon F.; Terborg, Lydia; Kostecki, Robert] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
   [Crumlin, Ethan J.; Liu, Zhi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
RP Vogl, US (reprint author), Univ Munster, MEET Battery Res Ctr, Inst Phys Chem, D-48149 Munster, Germany.
EM martin.winter@uni-muenster.de; r_kostecki@lbl.gov
RI Liu, Zhi/B-3642-2009
OI Liu, Zhi/0000-0002-8973-6561
FU Office of Vehicle Technologies of the U.S. Department of Energy
   [DE-AC02-05CH11231]; 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
   LBNL Advanced Light Source is supported by the U.S. Department of Energy
   under Contract No. DE-AC02-05CH11231. The authors also thank Solvay S.A.
   for providing the FEC additive.
NR 44
TC 9
Z9 9
U1 8
U2 70
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 4
BP A603
EP A607
DI 10.1149/2.0391504jes
PG 5
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CB7SG
UT WOS:000349827200014
ER

PT J
AU Wang, Q
   Zheng, JM
   Walter, E
   Pan, HL
   Lv, DP
   Zuo, PJ
   Chen, HH
   Deng, ZD
   Liaw, BY
   Yu, XQ
   Yang, XQ
   Zhang, JG
   Liu, J
   Xiao, J
AF Wang, Qiang
   Zheng, Jianming
   Walter, Eric
   Pan, Huilin
   Lv, Dongping
   Zuo, Pengjian
   Chen, Honghao
   Deng, Z. Daniel
   Liaw, Bor Yann
   Yu, Xiqian
   Yang, Xiaoqing
   Zhang, Ji-Guang
   Liu, Jun
   Xiao, Jie
TI Direct Observation of Sulfur Radicals as Reaction Media in Lithium
   Sulfur Batteries
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID X-RAY-DIFFRACTION; LI-S BATTERIES; LONG CYCLE LIFE; IN-SITU;
   ABSORPTION-SPECTROSCOPY; CATHODE MATERIALS; DISCHARGE; ELECTROLYTE;
   PERFORMANCE; MECHANISM
AB Lithium sulfur (Li-S) battery has been regaining tremendous interest in recent years because of its attractive attributes such as high gravimetric energy, low cost and environmental benignity. However, it is still not conclusively known how polysulfide ring/chain participates in the whole cycling and whether the discharge and charge processes follow the same pathway. Herein, we demonstrate the direct observation of sulfur radicals by using in situ electron paramagnetic resonance (EPR) technique. Based on the concentration changes of sulfur radicals at different potentials and the electrochemical characteristics of the cell, it is revealed that the chemical and electrochemical reactions in Li-S cell are driving each other to proceed through sulfur radicals, leading to two completely different reaction pathways during discharge and charge. The proposed radical mechanism may provide new perspectives to investigate the interactions between sulfur species and the electrolyte, inspiring novel strategies to develop Li-S battery technology. (C) 2015 The Electrochemical Society. All rights reserved.
C1 [Wang, Qiang; Zheng, Jianming; Walter, Eric; Pan, Huilin; Lv, Dongping; Zuo, Pengjian; Chen, Honghao; Deng, Z. Daniel; Zhang, Ji-Guang; Liu, Jun; Xiao, Jie] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Liaw, Bor Yann] Univ Hawaii Manoa, Sch Ocean & Earth Sci & Technol, Hawaii Nat Energy Inst, Honolulu, HI 96822 USA.
   [Yu, Xiqian; Yang, Xiaoqing] Brookhaven Natl Lab, Upton, NY 11973 USA.
RP Wang, Q (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM jie.xiao@pnnl.gov
RI Yu, Xiqian/B-5574-2014; Deng, Daniel/A-9536-2011; Zheng,
   Jianming/F-2517-2014; Pan, Huilin/J-9298-2016; Walter, Eric/P-9329-2016
OI Yu, Xiqian/0000-0001-8513-518X; Deng, Daniel/0000-0002-8300-8766; Zheng,
   Jianming/0000-0002-4928-8194; 
FU Office of Vehicle Technologies of the U. S. Department of Energy
   [DEAC02-05CH11231, DEAC02-98CH10886]; Department of Energy's Office of
   Biological and Environmental Research; DOE [DE-AC05-76RL01830]
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. DEAC02-05CH11231 for PNNL and
   under DEAC02-98CH10886 under the Batteries for Advanced Transportation
   Technologies program. The authors thank Vorbeck Materials Corp. for
   supplying graphene. The EPR tests were conducted at the Environmental
   and 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. PNNL is a multi-program national laboratory operated for DOE
   by Battelle under Contract DE-AC05-76RL01830. Authors Qiang Wang and
   Jianming Zheng contributed equally to this work.
NR 41
TC 32
Z9 32
U1 15
U2 76
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 3
BP A474
EP A478
DI 10.1149/2.0851503jes
PG 5
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CB7QZ
UT WOS:000349823700034
ER

PT J
AU Brady, MP
   Rother, G
   Anovitz, LM
   Littrell, KC
   Unocic, KA
   Elsentriecy, HH
   Song, GL
   Thomson, JK
   Gallego, NC
   Davis, B
AF Brady, M. P.
   Rother, G.
   Anovitz, L. M.
   Littrell, K. C.
   Unocic, K. A.
   Elsentriecy, H. H.
   Song, G. -L.
   Thomson, J. K.
   Gallego, N. C.
   Davis, B.
TI Film Breakdown and Nano-Porous Mg(OH)(2) Formation from Corrosion of
   Magnesium Alloys in Salt Solutions
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID SMALL-ANGLE SCATTERING; VIBRATING ELECTRODE TECHNIQUE; ENHANCED
   CATALYTIC-ACTIVITY; PURE MAGNESIUM; MG ALLOY; LOCALIZED CORROSION;
   AUTOMOTIVE APPLICATIONS; ANODIC-DISSOLUTION; SULFATE-SOLUTIONS; HYDROGEN
   STORAGE
AB Small angle neutron scattering (SANS) and scanning transmission electron microscopy (STEM) were used to study film formation by magnesium alloys AZ31B (Mg-3Al-1Zn base) and ZE10A (Elektron 717, E717: Mg-1Zn + Nd, Zr) in H2O and D2O with and without 1 or 5 wt% NaCl. No SANS scattering changes were observed after 24 h D2O or H2O exposures compared with as-received (unreacted) alloy, consistent with relatively dense MgO-base film formation. However, exposure to 5 wt% NaCl resulted in accelerated corrosion, with resultant SANS scattering changes detected. The SANS data indicated both particle and rough surface (internal and external) scattering, but with no preferential size features. The films formed in 5 wt% NaCl consisted of a thin, inner MgO-base layer, and a nano-porous and filamentous Mg(OH)(2) outer region tens of microns thick. Chlorine was detected extending to the inner MgO-base film region, with segregation of select alloying elements also observed in the inner MgO, but not the outer Mg(OH)(2). Modeling of the SANS data suggested that the outer Mg(OH)(2) films had very high surface areas, consistent with loss of film protectiveness. Implications for the NaCl corrosion mechanism, and the potential utility of SANS for Mg corrosion, are discussed. (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 [Brady, M. P.; Rother, G.; Anovitz, L. M.; Littrell, K. C.; Unocic, K. A.; Elsentriecy, H. H.; Song, G. -L.; Thomson, J. K.; Gallego, N. C.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
   [Elsentriecy, H. H.] Cent Met Res & Dev Inst, Cairo 11421, Egypt.
   [Davis, B.] Magnesium Elektron North Amer, Madison, IL 62060 USA.
RP Brady, MP (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
EM bradymp@ornl.gov
RI Brady, Michael/A-8122-2008; Rother, Gernot/B-7281-2008; Anovitz,
   Lawrence/P-3144-2016; Littrell, Kenneth/D-2106-2013; 
OI Gallego, Nidia/0000-0002-8252-0194; Brady, Michael/0000-0003-1338-4747;
   Rother, Gernot/0000-0003-4921-6294; Anovitz,
   Lawrence/0000-0002-2609-8750; Littrell, Kenneth/0000-0003-2308-8618;
   Song, Guang-Ling/0000-0002-9802-6836
FU U. S. Department of Energy, Energy Efficiency & Renewable Energy Vehicle
   Technologies Office; Scientific User Facilities Division, Office of
   Basic Energy Sciences, U. S. Department of Energy; U. S. Department of
   Energy [DE-AC05-00OR22725]
FX The authors thank D. W. Coffey, T. M. Lowe, T. Geer and T. L. Jordan for
   assistance with the experimental work. G. Muralidharan, D. N. Leonard,
   and B. A. Pint provided helpful comments and suggestions on the results
   and manuscript. The authors also thank E. Cakmak and R. A. Meisner for
   analysis of xrd data. This research was sponsored by the U. S.
   Department of Energy, Energy Efficiency & Renewable Energy Vehicle
   Technologies Office. A portion of this research conducted at ORNL's High
   Flux Isotope Reactor and the Center for Nanophase Materials Sciences,
   which is sponsored by the Scientific User Facilities Division, Office of
   Basic Energy Sciences, U. S. Department of Energy. This manuscript has
   been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725
   with the U. S. Department of Energy. The United States Government
   retains and the publisher, by accepting the article for publication,
   acknowledges that the United States Government retains a non-exclusive,
   paid-up, irrevocable, world-wide license to publish or reproduce the
   published form of this manuscript, or allow others to do so, for United
   States Government purposes. The Department of Energy will provide public
   access to these results of federally sponsored research in accordance
   with the DOE Public Access Plan
   (http://energy.gov/downloads/doe-public-access-plan).
NR 73
TC 23
Z9 23
U1 2
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 4
BP C140
EP C149
DI 10.1149/2.0171504jes
PG 10
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CB7SG
UT WOS:000349827200051
ER

PT J
AU Cho, HS
   Das, M
   Wang, HL
   Dinh, HN
   Van Zee, JW
AF Cho, Hyun-Seok
   Das, Mayukhee
   Wang, Heli
   Dinh, Huyen N.
   Van Zee, J. W.
TI The Contamination Mechanism and Behavior of Amide Bond Containing
   Organic Contaminant on PEMFC
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID OXYGEN REDUCTION KINETICS; POLYMER ELECTROLYTE MEMBRANES; FUEL-CELL
   PERFORMANCE; PERFLUORINATED IONOMER; IMPURITY CATIONS; NAFION(R)
   MEMBRANES; WATER-UPTAKE; CONDUCTIVITY; TRANSPORT; PLATINUM
AB This paper presents a study of the effects of an organic contaminant containing an amide bond (-CONH-), epsilon-caprolactam, on polymer electrolyte membrane fuel cells (PEMFCs). The epsilon-caprolactam has been detected in leachates from polyphthalamide materials that are being considered for use as balance-of-plant structural materials for PEMFCs. Contamination effects from epsilon-caprolactam in Nafion membranes are shown to be controlled by temperature. A possible explanation of the temperature effect is the endothermic ring-opening reaction of the amide bond (-NHCO-) of the cyclic epsilon-caprolactam. UV-vis and ATR-IR spectroscopy studies confirmed the presence of open ring structure of epsilon-caprolactam in membranes. The ECSA and kinetic current for the ORR of the Pt/C catalyst were also investigated and were observed to decrease upon contamination by the epsilon-caprolactam. By comparison of the CVs of ammonia and acetic acid, we confirmed the adsorption of carboxylic acid (-COOH) or carboxylate anion (-COO-) onto the surface of the Pt. Finally, a comparison of in situ voltage losses at 80 degrees C and 50 degrees C also revealed temperature effects, especially in the membrane, as a result of the dramatic increase in the HFR. (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [Cho, Hyun-Seok; Das, Mayukhee] Univ S Carolina, Dept Chem Engn, Columbia, SC 29208 USA.
   [Wang, Heli; Dinh, Huyen N.] Natl Renewable Energy Lab, Chem & Mat Sci Ctr, Golden, CO 80401 USA.
   [Van Zee, J. W.] Univ Alabama, Dept Chem & Biol Engn, Tuscaloosa, AL 35487 USA.
RP Cho, HS (reprint author), Univ S Carolina, Dept Chem Engn, Columbia, SC 29208 USA.
EM hcho10@eng.ua.edu
FU DOE EERE Fuel Cell Technologies Office under NREL [DE-AC36-08GO28308,
   ZGB-0-99180-1]
FX The authors gratefully acknowledge the 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.
NR 54
TC 4
Z9 4
U1 1
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 4
BP F427
EP F435
DI 10.1149/2.0631504jes
PG 9
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CB7SG
UT WOS:000349827200081
ER

PT J
AU Sturgeon, MR
   Macomber, CS
   Engtrakul, C
   Long, H
   Pivovar, BS
AF Sturgeon, Matthew R.
   Macomber, Clay S.
   Engtrakul, Chaiwat
   Long, Hai
   Pivovar, Bryan S.
TI Hydroxide based Benzyltrimethylammonium Degradation: Quantification of
   Rates and Degradation Technique Development
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID ANION-EXCHANGE MEMBRANES; FUEL-CELLS; IMIDAZOLIUM CATIONS; ALKALINE
   STABILITY; HEAD-GROUPS; PATHWAYS
AB Anion exchange membranes (AEMs) are of interest as hydroxide conducting polymer electrolytes in electrochemical devices like fuel cells and electrolyzers. AEMs require hydroxide stable covalently tetherable cations to ensure required conductivity. Benzyltrimethylammonium (BTMA) has been the covalently tetherable cation that has been most often employed in anion exchange membranes because it is reasonably basic, compact (limited number of atoms per charge), and easily/cheaply synthesized. Several reports exist that have investigated hydroxide stability of BTMA under specific conditions, but consistency within these reports and comparisons between them have not yet been made. While the hydroxide stability of BTMA has been believed to be a limitation for AEMs, this stability has not been thoroughly reported. We have found that several methods reported have inherent flaws in their findings due to the difficulty of performing degradation experiments at high temperature and high pH. In order to address these shortcomings, we have developed a reliable, standardized method of determining cation degradation under conditions similar/relevant to those expected in electrochemical devices. The experimental method has been employed to determine BTMA stabilities at varying cation concentrations and elevated temperatures, and has resulted in improved experimental accuracy and reproducibility. Most notably, these results have shown that BTMA is quite stable at 80 degrees C (half-life of similar to 4 years), a significant increase in stability over what had been reported previously. (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 [Sturgeon, Matthew R.; Macomber, Clay S.; Engtrakul, Chaiwat; Pivovar, Bryan S.] Natl Renewable Energy Lab, Chem & Nanosci Ctr, Golden, CO 80401 USA.
   [Long, Hai] Natl Renewable Energy Lab, Computat Sci Ctr, Golden, CO 80401 USA.
RP Sturgeon, MR (reprint author), Natl Renewable Energy Lab, Chem & Nanosci Ctr, Golden, CO 80401 USA.
EM bryan.pivovar@nrel.gov
RI Long, Hai/C-5838-2015
NR 32
TC 12
Z9 12
U1 7
U2 36
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 4
BP F366
EP F372
DI 10.1149/2.0271504jes
PG 7
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CB7SG
UT WOS:000349827200073
ER

PT J
AU Gao, PP
   Lara-Curzio, E
   Trejo, R
   Radovic, M
AF Gao, Peipei
   Lara-Curzio, Edgar
   Trejo, Rosa
   Radovic, Miladin
TI Dynamic Mechanical Analysis of Phase Transformations and Anelastic
   Relaxation in Stabilized Zirconias (vol 162, pg F14, 2015)
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Correction
C1 [Gao, Peipei; Radovic, Miladin] Texas A&M Univ, Dept Mech Engn, College Stn, TX 77843 USA.
   [Lara-Curzio, Edgar; Trejo, Rosa] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
   [Radovic, Miladin] Texas A&M Univ, Dept Mat Sci & Engn, College Stn, TX 77843 USA.
RP Gao, PP (reprint author), Texas A&M Univ, Dept Mech Engn, College Stn, TX 77843 USA.
NR 1
TC 0
Z9 0
U1 3
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 4
BP X9
EP X9
DI 10.1149/2.0971504jes
PG 1
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CB7SG
UT WOS:000349827200085
ER

PT J
AU El-Atwani, O
   Suslova, A
   Novakowski, TJ
   Hattar, K
   Efe, M
   Harilal, SS
   Hassanein, A
AF El-Atwani, O.
   Suslova, A.
   Novakowski, T. J.
   Hattar, K.
   Efe, M.
   Harilal, S. S.
   Hassanein, A.
TI In-situ TEM/heavy ion irradiation on ultrafine-and
   nanocrystalline-grained tungsten: Effect of 3 MeV Si, Cu and W ions
SO MATERIALS CHARACTERIZATION
LA English
DT Article
DE In-situ; TEM; Characterization; Nanocyrstalline; Irradiation; Defects
ID TRANSMISSION ELECTRON-MICROSCOPE; RADIATION-DAMAGE; LOW-ENERGY; SURFACE
   INTERACTION; TEM OBSERVATION; INDUCED DEFECTS; BUBBLE-GROWTH; HELIUM;
   EVOLUTION; FUSION
AB Plasma facing components for future fusion applications will experience helium- and neutron-induced structural damage. Direct observation of the in-situ dynamic response of such components during particle beam exposure assists in fundamental understanding of the physical phenomena that give rise to their irradiation resistance. We investigated the response of ultrafine and nanocrystalline-grained tungsten to 3 MeV heavy ion irradiations (Si2+, Cu3+ and W4+) for the simulation of neutron-induced damage through transmutation reactions via insitu ion irradiation-transmission electron microscopy experiments. Defect densities as a function of irradiation dose (displacement per atom) and fluence were studied. Four stages of defect densities evolution were observed, as a function of irradiation dose: I) increase in defect density at lower doses, 2) higher defect production rate at the intermediate doses (before saturation), 3) reaching the maximum value, and 4) drop of the defect density in the case of W4+, possibly due to defect coalescence and grain boundary absorption of small defect clusters. The effect of grain size on defect densities was investigated and found that defect densities were independent of grain size in the ultrafine and nanocrystalline region (60-400 nm). These results were compared to other heavy ion irradiation studies of structural materials. Published by Elsevier Inc.
C1 [El-Atwani, O.; Suslova, A.; Novakowski, T. J.; Harilal, S. S.; Hassanein, A.] Purdue Univ, Sch Nucl Engn, W Lafayette, IN 47907 USA.
   [El-Atwani, O.; Efe, M.] Purdue Univ, Sch Mat Engn, W Lafayette, IN 47907 USA.
   [El-Atwani, O.] Birck Nanotechnol Ctr, W Lafayette, IN 47907 USA.
   [El-Atwani, O.; Suslova, A.; Novakowski, T. J.; Harilal, S. S.; Hassanein, A.] Purdue Univ, Ctr Mat Extreme Environm, W Lafayette, IN 47907 USA.
   [Hattar, K.] Sandia Natl Labs, Dept Radiat Solid Interact, Albuquerque, NM 87185 USA.
RP El-Atwani, O (reprint author), Purdue Univ, W Lafayette, IN 47907 USA.
EM oelatwan@purdue.edu
RI Harilal, Sivanandan/B-5438-2014; 
OI Harilal, Sivanandan/0000-0003-2266-7976; Efe, Mert/0000-0001-9526-7303;
   El Atwani, Osman/0000-0002-1862-7018
FU U.S. Department of Energy's National Nuclear Security Administration
   [DE-AC04-94AL85000]
FX O. El-Atwani would like to thank Prof. Jean Paul Allain for his help in
   funding him while performing part of the work. K. Hattar acknowledges
   the Division of Materials Science and Engineering, Office of Basic
   Energy Sciences, U.S. Department of Energy. Sandia National Laboratories
   is a multi-program laboratory managed and operated by Sandia
   Corporation, a wholly owned subsidiary of Lockheed Martin Corporation,
   for the U.S. Department of Energy's National Nuclear Security
   Administration under contract DE-AC04-94AL85000.
NR 53
TC 7
Z9 7
U1 4
U2 57
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1044-5803
EI 1873-4189
J9 MATER CHARACT
JI Mater. Charact.
PD JAN
PY 2015
VL 99
BP 68
EP 76
DI 10.1016/j.matchar.2014.11.013
PG 9
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Materials Science, Characterization & Testing
SC Materials Science; Metallurgy & Metallurgical Engineering
GA CC1FF
UT WOS:000350085900009
ER

PT J
AU Zheng, HM
   Meng, YS
   Zhu, YM
AF Zheng, Haimei
   Meng, Ying Shirley
   Zhu, Yimei
TI Frontiers of in situ electron microscopy
SO MRS BULLETIN
LA English
DT Article
ID LIQUID CELL; NANOCRYSTAL GROWTH; LEAD DENDRITES; TEM; NANOPARTICLES;
   RESOLUTION; CRYSTAL; STATE; GOLD; PD
AB In situ transmission electron microscopy (TEM) has become an increasingly important tool for materials characterization. It provides key information on the structural dynamics of a material during transformations and the ability to correlate a material's structure and properties. With the recent advances in instrumentation, including aberration-corrected optics, sample environment control, the sample stage, and fast and sensitive data acquisition, in situ TEM characterization has become more powerful. In this article, a brief review of the current status and future opportunities of in situ TEM is provided. The article also introduces the six articles in this issue of MRS Bulletin exploring the frontiers of in situ electron microscopy, including liquid and gas environmental TEM, dynamic four-dimensional TEM, studies on nanomechanics and ferroelectric domain switching, and state-of-the-art atomic imaging of light elements (i.e., carbon atoms) and individual defects.
C1 [Zheng, Haimei] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
   [Meng, Ying Shirley] Univ Calif San Diego, Dept NanoEngn, La Jolla, CA 92093 USA.
   [Meng, Ying Shirley] Univ Calif San Diego, Mat Sci Program, La Jolla, CA 92093 USA.
   [Zhu, Yimei] Brookhaven Natl Lab, Inst Adv Electron Microscopy, Upton, NY 11973 USA.
RP Zheng, HM (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
EM hmzheng@lbl.gov; shirleymeng@ucsd.edu; zhu@bnl.gov
NR 67
TC 29
Z9 29
U1 13
U2 94
PU CAMBRIDGE UNIV PRESS
PI NEW YORK
PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA
SN 0883-7694
EI 1938-1425
J9 MRS BULL
JI MRS Bull.
PD JAN
PY 2015
VL 40
IS 1
BP 12
EP 18
DI 10.1557/mrs.2014.305
PG 7
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CB5RU
UT WOS:000349686000008
ER

PT J
AU Wang, CM
   Liao, HG
   Ross, FM
AF Wang, Chong-Min
   Liao, Hong-Gang
   Ross, Frances M.
TI Observation of materials processes in liquids by electron microscopy
SO MRS BULLETIN
LA English
DT Article
ID IN-SITU OBSERVATION; LI-ION BATTERIES; ELECTROCHEMICAL LITHIATION;
   NANOCRYSTAL GROWTH; ATOMIC-SCALE; BEAM IRRADIATION; SHAPE CHANGES;
   NANOPARTICLES; NUCLEATION; KINETICS
AB Materials synthesis and the functioning of devices often involve liquid media. However, direct visualization of dynamic processes in liquids, especially with high spatial and temporal resolution, has been challenging. For solid materials, advances in aberration-corrected electron microscopy have made observations of atomic-level features a routine practice. Here, we discuss the extent to which one can take advantage of the resolution of modern electron microscopes to image phenomena occurring in liquids. We describe the fundamentals of two different experimental approaches that use closed and open liquid cells. We illustrate the capabilities of each approach by considering processes in batteries and nucleation and growth of nanoparticles from solution. Liquid-cell electron microscopy appears to be duly fulfilling its role and promise for in situ studies of nanoscale processes in liquids, revealing physical and chemical processes that are otherwise difficult to observe.
C1 [Wang, Chong-Min] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Liao, Hong-Gang] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA USA.
   [Ross, Frances M.] IBM TJ Watson Res Ctr, Yorktown Hts, NY USA.
RP Wang, CM (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM chongmin.wang@pnnl.gov; hgliao@lbl.gov; fmross@us.ibm.com
RI Liao, hong-gang/M-2476-2015; Ross, Frances/P-8919-2015
OI Ross, Frances/0000-0003-0838-9770
FU Office of Vehicle Technologies, of the US Department of Energy (DOE)
   [DE-AC02-05CH11231, 18769]; William R. Wiley Environmental Molecular
   Sciences Laboratory, a national scientific user facility at PNNL; DOE's
   Office of Biological and Environmental Research; DOE
   [DE-AC05-76RL01830]; DOE Office of Science Early Career Research
   Program; Office of Basic Energy Sciences, Division of Materials Sciences
   and Engineering, of the US DOE [DE-AC02-05CH11231]
FX C.-M.W. acknowledges the support of the Assistant Secretary for Energy
   Efficiency and Renewable Energy, Office of Vehicle Technologies, of the
   US Department of Energy (DOE) under Contract DE-AC02-05CH11231,
   Subcontract 18769, under the Batteries for Advanced Transportation
   Technologies program. The in situ TEM capability is developed under the
   Chemical Imaging Initiative at Pacific Northwest National Laboratory
   (PNNL). C.-M.W. also acknowledges the support of the William R. Wiley
   Environmental Molecular Sciences Laboratory, a national scientific user
   facility sponsored by DOE's Office of Biological and Environmental
   Research and located at PNNL. PNNL is operated by Battelle for the DOE
   under Contract DE-AC05-76RL01830. H.-G.L. was supported by the DOE
   Office of Science Early Career Research Program under the supervision of
   Dr. Zheng at Lawrence Berkeley National Laboratory (LBNL). H.-G.L. also
   acknowledges the facility support of the National Center for Electron
   Microscopy at LBNL, which is supported by the Office of Basic Energy
   Sciences, Division of Materials Sciences and Engineering, of the US DOE
   under Contract DE-AC02-05CH11231.
NR 78
TC 12
Z9 12
U1 9
U2 63
PU CAMBRIDGE UNIV PRESS
PI NEW YORK
PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA
SN 0883-7694
EI 1938-1425
J9 MRS BULL
JI MRS Bull.
PD JAN
PY 2015
VL 40
IS 1
BP 46
EP 52
DI 10.1557/mrs.2014.283
PG 7
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CB5RU
UT WOS:000349686000012
ER

PT J
AU Yu, Q
   Legros, M
   Minor, AM
AF Yu, Q.
   Legros, M.
   Minor, A. M.
TI In situ TEM nanomechanics
SO MRS BULLETIN
LA English
DT Article
ID GRAIN-BOUNDARY MIGRATION; TRANSMISSION ELECTRON-MICROSCOPE;
   MATERIAL-TESTING-SYSTEM; MECHANICAL-PROPERTIES; ROOM-TEMPERATURE;
   THIN-FILMS; STRAINING EXPERIMENTS; CARBON NANOTUBES; ALUMINUM FILMS;
   DEFORMATION
AB In situ transmission electron microscopy (TEM) nanomechanical testing has benefited from a number of recent technical developments related to both how deformation is imaged and how deformation is induced and measured inside a TEM instrument. These developments have led to new insights into the deformation mechanisms of a wide range of metals and alloys, as well as measurements of the unusual mechanical properties of small-scale objects such as whiskers and nanocrystals. Herein, we describe this recent progress through selected highlights of recent findings on the dynamic behavior of defects such as dislocations, twins, and grain boundaries.
C1 [Yu, Q.] Zhejiang Univ, Ctr Electron Microscopy, Hangzhou, Zhejiang, Peoples R China.
   [Yu, Q.] Zhejiang Univ, Dept Mat Sci & Engn, State Key Lab Silicon Mat, Hangzhou, Zhejiang, Peoples R China.
   [Legros, M.] CNRS, Ctr Elaborat Mat & Etud Struct, F-75700 Paris, France.
   [Minor, A. M.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
   [Minor, A. M.] Lawrence Berkeley Natl Lab, Berkeley, CA USA.
RP Yu, Q (reprint author), Zhejiang Univ, Ctr Electron Microscopy, Hangzhou, Zhejiang, Peoples R China.
EM qyuzju@gmail.com; marc.legros@cemes.fr; aminor@berkeley.edu
RI Foundry, Molecular/G-9968-2014
FU Molecular Foundry at Lawrence Berkeley National Laboratory; US
   Department of Energy [DE-AC02-05CH11231]; French National Research
   Agency under the "Investissement d'Avenir" MIMETIS program
   [ANR-10-EQPX-38-01]
FX A.M.M. was supported by the Molecular Foundry at Lawrence Berkeley
   National Laboratory, which is supported by the US Department of Energy
   under Contract DE-AC02-05CH11231. M.L. was supported by the French
   National Research Agency under the "Investissement d'Avenir" MIMETIS
   program (reference ANR-10-EQPX-38-01).
NR 102
TC 11
Z9 11
U1 12
U2 78
PU CAMBRIDGE UNIV PRESS
PI NEW YORK
PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA
SN 0883-7694
EI 1938-1425
J9 MRS BULL
JI MRS Bull.
PD JAN
PY 2015
VL 40
IS 1
BP 62
EP 68
DI 10.1557/mrs.2014.306
PG 7
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CB5RU
UT WOS:000349686000014
ER

PT J
AU Hinz, K
   Altmaier, M
   Gaona, X
   Rabung, T
   Schild, D
   Richmann, M
   Reed, DT
   Alekseev, EV
   Geckeis, H
AF Hinz, Katja
   Altmaier, Marcus
   Gaona, Xavier
   Rabung, Thomas
   Schild, Dieter
   Richmann, Michael
   Reed, Donald T.
   Alekseev, Evgeny V.
   Geckeis, Horst
TI Interaction of Nd(III) and Cm(III) with borate in dilute to concentrated
   alkaline NaCl, MgCl2 and CaCl2 solutions: solubility and TRLFS studies
SO NEW JOURNAL OF CHEMISTRY
LA English
DT Article
ID LASER FLUORESCENCE SPECTROSCOPY; THERMODYNAMIC PROPERTIES; BORIC-ACID;
   POLYBORATE EQUILIBRIA; AQUEOUS-SOLUTIONS; MAGNESIUM URANOBORATE;
   TRIVALENT ACTINIDES; B-11 NMR; HYDROLYSIS; COMPLEXATION
AB The interaction of lanthanides and trivalent actinides with borate in dilute to concentrated alkaline NaCl, MgCl2 and CaCl2 solutions was investigated at 22 +/- 2 degrees C by a comprehensive series of solubility experiments with Nd(OH)(3)(am), and complemented with Cm(III)-TRLFS studies (TRLFS: time resolved laser fluorescence spectroscopy) under analogous pH and ionic strength conditions. Although there was clear evidence of borate complexation in the pH range of 8.5 to 10, overall no significant increase in Nd(III) solubility occurred in any of the investigated salt systems in the presence of [B](tot) <= 0.4 M, compared with analogous borate-free solutions. On the contrary, a significant decrease in Nd(III) concentration was observed at pH(c) <= 9 in NaCl and MgCl2 systems with [B](tot) >= 0.16 M (diluted salt systems) or [B](tot) >= 0.04 M (concentrated salt systems). This observation, together with a clear change in the slope of the solubility curve and the further confirmation by XPS analyses, indicates the transformation of Nd(OH) 3(am) into a so far unknown Nd(III)-borate solid phase with significantly lower solubility. Similar Nd(III) concentrations in the aqueous phase are obtained in undersaturation solubility experiments conducted with a synthesized crystalline phase Nd[B9O13(OH)(4)](cr). TRLFS confirmed the formation of aqueous Cm(III)-borate complexes in dilute to concentrated NaCl and MgCl2 systems at pH(c) = 8 and [B](tot) >= 0.04 M. Two different Cm(III)-borate species are proposed based on the peak shift of the spectra, although the resulting fluorescence emission bands do not allow the definition of an unequivocal chemical model for this system. TRLFS also shows that no Cm(III)-borate complexes form under hyperalkaline conditions (pH(c) = 12), due to the stronger competition posed by hydrolysis and the predominance of weakly coordinating B(OH)(4)(-) in the aqueous phase. These results show the impact of An(III)-borate interactions on An(III) speciation and highlight the hitherto unknown role of borate in the immobilization of trivalent actinides under repository-relevant conditions due to the formation of borate-bearing solid phases with significantly lower solubility than the corresponding hydroxides.
C1 [Hinz, Katja; Altmaier, Marcus; Gaona, Xavier; Rabung, Thomas; Schild, Dieter; Geckeis, Horst] Karlsruhe Inst Technol, Inst Nucl Waste Disposal, D-76021 Karlsruhe, Germany.
   [Richmann, Michael; Reed, Donald T.] Los Alamos Natl Lab, Carlsbad, NM 88220 USA.
   [Alekseev, Evgeny V.] Forschungszentrum Julich, Inst Energy & Climate Res IEK6, D-52428 Julich, Germany.
   [Alekseev, Evgeny V.] Rhein Westfal TH Aachen, Inst Kristallog, D-52428 Julich, Germany.
RP Hinz, K (reprint author), Karlsruhe Inst Technol, Inst Nucl Waste Disposal, POB 3640, D-76021 Karlsruhe, Germany.
EM katja.hinz@kit.edu; marcus.altmaier@kit.edu
RI Schild, Dieter/B-3936-2016; Gaona, Xavier/B-8865-2012; 
OI Schild, Dieter/0000-0001-6034-8146; Altmaier,
   Marcus/0000-0002-2639-0903; Alekseev, Evgeny/0000-0002-4919-5211
FU German Federal Ministry of Economics and Technology (BMWi) [02E11021];
   WIPP project (DOE-CBFO); Helmholtz Association [VH-NG-815]
FX The contribution of F. Geyer (KIT-INE), M. Bottle (KIT-INE), N. Fink
   (KIT-INE) and B. Xiao (FZJ) to analytical methods and preparation of
   experiments is highly appreciated and gratefully acknowledged. We thank
   M. Borkowski (LANL-CO) for fruitful discussions on the borate chemistry.
   This research has received partial funding from the German Federal
   Ministry of Economics and Technology (BMWi) under the project number:
   02E11021. Support for the Los Alamos contributions are provided through
   the WIPP project (DOE-CBFO). E. Alekseev (FZJ) is supported by the
   Helmholtz Association within the VH-NG-815 project.
NR 57
TC 4
Z9 4
U1 0
U2 26
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 2
BP 849
EP 859
DI 10.1039/c4nj01203h
PG 11
WC Chemistry, Multidisciplinary
SC Chemistry
GA CA9EF
UT WOS:000349222800011
ER

PT J
AU Alammar, T
   Chow, YK
   Mudring, AV
AF Alammar, Tarek
   Chow, Ying-Kit
   Mudring, Anja-Verena
TI Energy efficient microwave synthesis of mesoporous Ce0.5M0.5O2 (Ti, Zr,
   Hf) nanoparticles for low temperature CO oxidation in an ionic liquid -
   a comparative study
SO NEW JOURNAL OF CHEMISTRY
LA English
DT Article
ID ULTRASOUND-ASSISTED SYNTHESIS; ORGANIC-SYNTHESIS; SOLID-SOLUTIONS;
   SURFACES; OXIDE; TETRAFLUOROBORATE; STABILIZATION
AB Ce0.5M0.5O2 (M = Ti, Zr, Hf) nanoparticles have been successfully synthesized by microwave irradiation in the ionic liquid [C(4)mim][Tf2N] (1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide). The morphology, crystallinity, and chemical composition of the obtained materials were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDX), Raman spectroscopy, and N-2-adsorption measurements. XRD and Raman spectroscopy analyses confirmed the formation of solid solutions with cubic fluorite structure. The catalytic activities of the Ce0.5M0.5O2 (M = Ti, Zr, Hf) nanoparticles were investigated in the low-temperature oxidation of CO. Ce0.5Zr0.5O2 nanospheres exhibit the best performance (100% conversion at 350 degrees C), followed by Ce0.5Hf0.5O2 (55% conversion at 360 degrees C) and Ce0.5Ti0.5O2 (11% conversion at 350 degrees C). Heating the as-prepared Ce0.5Zr0.5O2 to 600 degrees C for extended time leads to a decrease in surface area and, as expected decreased catalytic activity. Depending on the ionic liquid the obtained Ce0.5Zr0.5O2 exhibits different morphologies, varying from nano-spheres in [C(4)mim][Tf2N] and [P-66614][Tf2N] (P66614 = trishexyltetradecyl-phosphonium) to sheet-like assemblies in [C(3)mimOH][Tf2N] (C(3)mimOH = 1-(3-hydroxypropyl)-3-methylimidazolium). The microwave synthesis superiority to other heating methods like sonochemical synthesis and conventional heating was proven by comparative experiments where the catalytic activity of Ce0.5Zr0.5O2 obtained by alternate methods such as conventional heating was found to be poorer than that of the microwave-synthesised material.
C1 [Alammar, Tarek; Chow, Ying-Kit; Mudring, Anja-Verena] Ruhr Univ Bochum, D-44801 Bochum, Germany.
   [Chow, Ying-Kit] Cardiff Univ, Sch Chem, Cardiff CF10 3AX, S Glam, Wales.
   [Mudring, Anja-Verena] Iowa State Univ, Ames, IA 50011 USA.
   [Mudring, Anja-Verena] Ames Lab, Crit Mat Inst, Ames, IA 50011 USA.
RP Mudring, AV (reprint author), Ruhr Univ Bochum, D-44801 Bochum, Germany.
EM mudring@iastate.edu
FU DFG Cluster of Excellence RESOLV; Critical Materials Institute, an
   Energy Innovation Hub - U.S. Department of Energy, Office of Energy
   Efficiency and Renewable Energy, Advanced Manufacturing Office
FX This work is supported in part by the DFG Cluster of Excellence RESOLV
   and the Critical Materials Institute, an Energy Innovation Hub funded by
   the U.S. Department of Energy, Office of Energy Efficiency and Renewable
   Energy, Advanced Manufacturing Office.
NR 48
TC 7
Z9 7
U1 4
U2 37
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 2
BP 1339
EP 1347
DI 10.1039/c4nj00951g
PG 9
WC Chemistry, Multidisciplinary
SC Chemistry
GA CA9EF
UT WOS:000349222800071
ER

PT J
AU Killops, KL
   Rodriguez, CG
   Lundberg, P
   Hawker, CJ
   Lynd, NA
AF Killops, Kato L.
   Rodriguez, Christina G.
   Lundberg, Pontus
   Hawker, Craig J.
   Lynd, Nathaniel A.
TI A synthetic strategy for the preparation of sub-100 nm functional
   polymer particles of uniform diameter
SO POLYMER CHEMISTRY
LA English
DT Article
ID BLOCK-COPOLYMERS; EMULSION POLYMERIZATION; DISPERSION POLYMERIZATION;
   HAIRY PARTICLES; NANOPARTICLES; SURFACTANTS; STABILIZERS; TECHNOLOGY;
   STYRENE; LATEX
AB An amphiphilic block copolymer surfactant is used to impart peripheral surface functionality to polymer nanoparticles synthesized via emulsion polymerization. Particles ranged in size from ca. 55 nm by SEM (ca. 82 nm by DLS) to just over 200 nm. Particles displaying latent functionality were readily functionalized directly after polymerization using a fluorescent dye.
C1 [Killops, Kato L.] US Army, Edgewood Chem Biol Ctr, Aberdeen Proving Ground, MD 21010 USA.
   [Rodriguez, Christina G.; Lynd, Nathaniel A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynthesis, Berkeley, CA 94720 USA.
   [Rodriguez, Christina G.; Hawker, Craig J.; Lynd, Nathaniel A.] Univ Calif Santa Barbara, Mat Res Lab, Santa Barbara, CA 93106 USA.
   [Lundberg, Pontus] Thermo Fisher Sci, Life Sci Solut, N-2001 Lillestrom, Norway.
   [Lynd, Nathaniel A.] Univ Texas Austin, McKetta Dept Chem Engn, Austin, TX 78712 USA.
RP Killops, KL (reprint author), US Army, Edgewood Chem Biol Ctr, Aberdeen Proving Ground, MD 21010 USA.
EM kathryn.l.killops.civ@mail.mil; lynd@che.utexas.edu
FU Department of the Army Basic Research Program; Edgewood Chemical
   Biological Center; Army Research Office through the Institute for
   Collaborative Biotechnologies at University of California, Santa Barbara
   [W911NF-09-D-0001-0028]; MRSEC Program of the National Science
   Foundation [DMR 1121053]
FX This research is funded by the Department of the Army Basic Research
   Program and sponsored by the Edgewood Chemical Biological Center.
   Funding for C.R. was provided by the Army Research Office through the
   Institute for Collaborative Biotechnologies at University of California,
   Santa Barbara under award number W911NF-09-D-0001-0028. This work was
   partially supported by the MRSEC Program of the National Science
   Foundation under Award no. DMR 1121053.
NR 37
TC 5
Z9 5
U1 1
U2 28
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1759-9954
EI 1759-9962
J9 POLYM CHEM-UK
JI Polym. Chem.
PY 2015
VL 6
IS 9
BP 1431
EP 1435
DI 10.1039/c4py01703j
PG 5
WC Polymer Science
SC Polymer Science
GA CB7UB
UT WOS:000349832300002
ER

PT J
AU Bagnato, VS
   Frantzeskakis, DJ
   Kevrekidis, PG
   Malomed, BA
   Mihalache, D
AF Bagnato, V. S.
   Frantzeskakis, D. J.
   Kevrekidis, P. G.
   Malomed, B. A.
   Mihalache, D.
TI BOSE-EINSTEIN CONDENSATION: TWENTY YEARS AFTER
SO ROMANIAN REPORTS IN PHYSICS
LA English
DT Article
ID NONLINEAR SCHRODINGER-EQUATION; GROSS-PITAEVSKII EQUATION; MATTER-WAVE
   SOLITONS; ONE-DIMENSIONAL CONDENSATE; MEAN-FIELD THEORY; OPTICAL
   LATTICES; ULTRACOLD ATOMS; NEUTRAL ATOMS; GROUND-STATE; PATH-INTEGRALS
AB The aim of this introductory article is two-fold. First, we aim to offer a general introduction to the theme of Bose-Einstein condensates, and briefly discuss the evolution of a number of relevant research directions during the last two decades. Second, we introduce and present the articles that appear in this Special Volume of Romanian Reports in Physics celebrating the conclusion of the second decade since the experimental creation of Bose-Einstein condensation in ultracold gases of alkali-metal atoms.
C1 [Bagnato, V. S.] Univ Sao Paulo, Inst Fis Sao Carlos, BR-13560970 Sao Carlos, SP, Brazil.
   [Frantzeskakis, D. J.] Univ Athens, Dept Phys, Athens 15784, Greece.
   [Kevrekidis, P. G.] Univ Massachusetts, Dept Math & Stat, Amherst, MA 01003 USA.
   [Kevrekidis, P. G.] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87544 USA.
   [Kevrekidis, P. G.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87544 USA.
   [Malomed, B. A.] Tel Aviv Univ, Fac Engn, Sch Elect Engn, Dept Phys Elect, IL-69978 Tel Aviv, Israel.
   [Mihalache, D.] Horia Hulubei Natl Inst Phys & Nucl Engn, RO-077125 Magurele, Romania.
RP Malomed, BA (reprint author), Tel Aviv Univ, Fac Engn, Sch Elect Engn, Dept Phys Elect, IL-69978 Tel Aviv, Israel.
EM malomed@post.tau.ac.il
RI Mihalache, Dumitru/I-8684-2012; Bagnato, Vanderlei/C-3133-2012; USP,
   CePOF/J-3608-2015; Sao Carlos Institute of Physics, IFSC/USP/M-2664-2016
NR 335
TC 56
Z9 56
U1 5
U2 31
PU EDITURA ACAD ROMANE
PI BUCURESTI
PA CALEA 13 SEPTEMBRIE NR 13, SECTOR 5, BUCURESTI 050711, ROMANIA
SN 1221-1451
EI 1841-8759
J9 ROM REP PHYS
JI Rom. Rep. Phys.
PY 2015
VL 67
IS 1
BP 5
EP 50
PG 46
WC Physics, Multidisciplinary
SC Physics
GA CC1ID
UT WOS:000350093500002
ER

PT J
AU Morris, K
AF Morris, Karla
TI Emulating Multiple Inheritance in Fortran 2003/2008
SO SCIENTIFIC PROGRAMMING
LA English
DT Article
ID DESIGN
AB Although the high-performance computing (HPC) community increasingly embraces object-oriented programming (OOP), most HPC OOP projects employ the C++ programming language. Until recently, Fortran programmers interested in mining the benefits of OOP had to emulate OOP in Fortran 90/95. The advent of widespread compiler support for Fortran 2003 now facilitates explicitly constructing object-oriented class hierarchies via inheritance and leveraging related class behaviors such as dynamic polymorphism. Although C++ allows a class to inherit from multiple parent classes, Fortran and several other OOP languages restrict or prohibit explicit multiple inheritance relationships in order to circumvent several pitfalls associated with them. Nonetheless, what appears as an intrinsic feature in one language can be modeled as a user-constructed design pattern in another language. The present paper demonstrates how to apply the facade structural design pattern to support a multiple inheritance class relationship in Fortran 2003. The design unleashes the power of the associated class relationships for modeling complicated data structures yet avoids the ambiguities that plague some multiple inheritance scenarios.
C1 Sandia Natl Labs, Livermore, CA 94550 USA.
RP Morris, K (reprint author), Sandia Natl Labs, 7011 East Ave, Livermore, CA 94550 USA.
EM knmorri@sandia.gov
FU U.S. Department of Energy [DE-AC04-94AL85000]
FX Sandia National Laboratories is a multiprogram laboratory managed and
   operated by Sandia Corporation, a wholly owned subsidiary of Lockheed
   Martin Corporation, for the U.S. Department of Energy under Contract
   DE-AC04-94AL85000. The author thanks Damian Rouson for the helpful
   discussions and guidance.
NR 21
TC 0
Z9 0
U1 1
U2 1
PU HINDAWI PUBLISHING CORPORATION
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 1058-9244
EI 1875-919X
J9 SCI PROGRAMMING-NETH
JI Sci. Program.
PY 2015
BP 1
EP 7
AR 126069
DI 10.1155/2015/126069
PG 7
WC Computer Science, Software Engineering
SC Computer Science
GA CC1TT
UT WOS:000350127600001
ER

PT J
AU Thompson, CM
   Seiter, J
   Chappell, MA
   Tappero, RV
   Proctor, DM
   Suh, M
   Wolf, JC
   Haws, LC
   Vitale, R
   Mittal, L
   Kirman, CR
   Hays, SM
   Harris, MA
AF Thompson, Chad M.
   Seiter, Jennifer
   Chappell, Mark A.
   Tappero, Ryan V.
   Proctor, Deborah M.
   Suh, Mina
   Wolf, Jeffrey C.
   Haws, Laurie C.
   Vitale, Rock
   Mittal, Liz
   Kirman, Christopher R.
   Hays, Sean M.
   Harris, Mark A.
TI Synchrotron-Based Imaging of Chromium and gamma-H2AX Immunostaining in
   the Duodenum Following Repeated Exposure to Cr(VI) in Drinking Water
SO TOXICOLOGICAL SCIENCES
LA English
DT Article
DE hexavalent chromium; Cr(VI); synchrotron; duodenum; carcinogenesis; mode
   of action; H2AX
ID HEXAVALENT CHROMIUM; STEM-CELLS; B6C3F1 MICE; PHARMACOKINETIC MODEL;
   CANCER; HUMANS; RATS; CARCINOGENESIS; RELEVANCE; TOXICITY
AB Current drinking water standards for chromium are for the combined total of both hexavalent and trivalent chromium (Cr(VI) and Cr(III)). However, recent studies have shown that Cr(III) is not carcinogenic to rodents, whereas mice chronically exposed to high levels of Cr(VI) developed duodenal tumors. These findings may suggest the need for environmental standards specific for Cr(VI). Whether the intestinal tumors arose through a mutagenic or non-mutagenic mode of action (MOA) greatly impacts how drinking water standards for Cr(VI) are derived. Herein, X-ray fluorescence (spectro)microscopy (A mu-XRF) was used to image the Cr content in the villus and crypt regions of duodena from B6C3F1 mice exposed to 180 mg/l Cr(VI) in drinking water for 13 weeks. DNA damage was also assessed by gamma-H2AX immunostaining. Exposure to Cr(VI) induced villus blunting and crypt hyperplasia in the duodenum-the latter evidenced by lengthening of the crypt compartment by similar to 2-fold with a concomitant 1.5-fold increase in the number of crypt enterocytes. gamma-H2AX immunostaining was elevated in villi, but not in the crypt compartment. A mu-XRF maps revealed mean Cr levels > 30 times higher in duodenal villi than crypt regions; mean Cr levels in crypt regions were only slightly above background signal. Despite the presence of Cr and elevated gamma-H2AX immunoreactivity in villi, no aberrant foci indicative of transformation were evident. These findings do not support a MOA for intestinal carcinogenesis involving direct Cr-DNA interaction in intestinal stem cells, but rather support a non-mutagenic MOA involving chronic wounding of intestinal villi and crypt cell hyperplasia.
C1 [Thompson, Chad M.; Mittal, Liz; Harris, Mark A.] ToxStrategies Inc, Katy, TX 77494 USA.
   [Seiter, Jennifer; Chappell, Mark A.] US Army Engineer Res & Dev Ctr, Vicksburg, MS 39180 USA.
   [Tappero, Ryan V.] Brookhaven Natl Lab, Photon Sci Dept, Upton, NY 11973 USA.
   [Proctor, Deborah M.; Suh, Mina] ToxStrategies Inc, Mission Viejo, CA 92692 USA.
   [Wolf, Jeffrey C.] Expt Pathol Labs, Sterling, VA 20166 USA.
   [Haws, Laurie C.] ToxStrategies Inc, Austin, TX 78731 USA.
   [Vitale, Rock] Environm Stand Inc, Valley Forge, PA 19482 USA.
   [Kirman, Christopher R.] Summit Toxicol LLP, Orange Village, OH 44022 USA.
   [Hays, Sean M.] Summit Toxicol LLP, Allenspark, CO 80510 USA.
RP Thompson, CM (reprint author), ToxStrategies Inc, 23123 Cinco Ranch Blvd,Suite 220, Katy, TX 77494 USA.
EM cthompson@toxstrategies.com
FU Cr(VI) Panel of the American Chemistry Council; DOE, Office of Science,
   Office of Basic Energy Sciences [DE-AC02-98CH10886]
FX This work was supported by the Cr(VI) Panel of the American Chemistry
   Council.; Use of the NSLS (National Synchrotron Light Source) was
   supported by the DOE, Office of Science, Office of Basic Energy
   Sciences, under Contract No. DE-AC02-98CH10886.
NR 48
TC 9
Z9 9
U1 1
U2 5
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 1096-6080
EI 1096-0929
J9 TOXICOL SCI
JI Toxicol. Sci.
PD JAN
PY 2015
VL 143
IS 1
BP 16
EP 25
DI 10.1093/toxsci/kfu206
PG 10
WC Toxicology
SC Toxicology
GA CC1LH
UT WOS:000350101700004
PM 25352572
ER

PT S
AU Guslienko, K
   Kobljanskyj, Y
   Melkov, G
   Novosad, V
   Bader, SD
   Kostylev, M
   Slavin, A
AF Guslienko, Konstantin
   Kobljanskyj, Yuri
   Melkov, Gennady
   Novosad, Valentyn
   Bader, Samuel D.
   Kostylev, Michael
   Slavin, Andrei
BE Bigot, JY
   Hubner, W
   Rasing, T
   Chantrell, R
TI Nonlinear Spin Waves in Two-Dimensional Arrays of Magnetic Nanodots
SO ULTRAFAST MAGNETISM I
SE Springer Proceedings in Physics
LA English
DT Proceedings Paper
CT Ultrafast Magnetization Conference
CY OCT 28-NOV 01, 2013
CL Strasbourg, FRANCE
SP European Res Agcy, French Minist Educ & Research, Natl Sci Res Ctr, Univ Strasbourg, Univ Kaiserslautern
AB It is shown experimentally that in a two-dimensional array of Permalloy nanodots the lifetime of the electromagnetic microwave radiation at the sub-harmonic frequency originated from the parametrically excited ferromagnetic resonance mode is increased by two orders of magnitude compared to the case of a continuous magnetic film.
C1 [Guslienko, Konstantin] Univ Basque Country, Dept Fis Mat, San Sebastian 20018, Spain.
   [Guslienko, Konstantin] Basque Fdn Sci, IKERBASQUE, Bilbao 48011, Spain.
   [Kobljanskyj, Yuri; Melkov, Gennady] T Schevchenko Natl Univ Kyiv, Fac Radiophys, UA-01601 Kiev, Ukraine.
   [Novosad, Valentyn; Bader, Samuel D.] Argonne Natl Lab, Mat Sci Div, Argonne, IL 60439 USA.
   [Kostylev, Michael] Univ Western Australia, Sch Phys, Crawley, WA 6009, Australia.
   [Slavin, Andrei] Oakland Univ, Dept Phys, Rochester, MI 48309 USA.
RP Guslienko, K (reprint author), Univ Basque Country, Dept Fis Mat, San Sebastian 20018, Spain.
EM kostyantyn.gusliyenko@ehu.es
RI Kostylev, Mikhail/H-5214-2014; Novosad, V /J-4843-2015
NR 2
TC 0
Z9 0
U1 1
U2 11
PU SPRINGER INT PUBLISHING AG
PI CHAM
PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND
SN 0930-8989
BN 978-3-319-07743-7; 978-3-319-07742-0
J9 SPRINGER PROC PHYS
PY 2015
VL 159
BP 206
EP +
DI 10.1007/978-3-319-07743-7_206_65
PG 2
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA BC0WT
UT WOS:000349745400065
ER

PT S
AU Li, TQ
   Patz, A
   Mouchliadis, L
   Yan, JQ
   Lograsso, TA
   Perakis, IE
   Wang, JG
AF Li, Tianqi
   Patz, Aaron
   Mouchliadis, Leonidas
   Yan, Jiaqiang
   Lograsso, Thomas A.
   Perakis, Ilias E.
   Wang, Jigang
BE Bigot, JY
   Hubner, W
   Rasing, T
   Chantrell, R
TI Quantum Femtosecond Magnetism in a Strongly Correlated Manganese Oxide
SO ULTRAFAST MAGNETISM I
SE Springer Proceedings in Physics
LA English
DT Proceedings Paper
CT Ultrafast Magnetization Conference
CY OCT 28-NOV 01, 2013
CL Strasbourg, FRANCE
SP European Res Agcy, French Minist Educ & Research, Natl Sci Res Ctr, Univ Strasbourg, Univ Kaiserslautern
AB We show a photoinduced magnetic phase transition from antiferromagnetic to ferromagnetic ordering in a strongly correlated manganite during similar to 100 fs laser pulses when optical polarization still interacts with spins. This reveals an initial quantum coherent regime of magnetism, which is driven by fast quantum spin-flip fluctuations correlated with a coherent superposition of many-body electronic states.
C1 [Li, Tianqi; Patz, Aaron; Wang, Jigang] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA.
   [Li, Tianqi; Patz, Aaron; Yan, Jiaqiang; Lograsso, Thomas A.; Wang, Jigang] US DOE, Ames Lab, Ames, IA 50011 USA.
   [Mouchliadis, Leonidas; Perakis, Ilias E.] Univ Crete, Dept Phys, Iraklion 71003, Crete, Greece.
   [Mouchliadis, Leonidas; Perakis, Ilias E.] Fdn Res & Technol Hellas, Inst Elect Struct & Laser, Iraklion 71110, Crete, Greece.
RP Li, TQ (reprint author), Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA.
EM jwang@iastate.edu
FU National Science Foundation [DMR-1055352]; U. S. Department of Energy
   [DE-AC02-7CH11358]
FX This work was supported by the National Science Foundation ( contract
   no. DMR-1055352) and by the U. S. Department of Energy No.
   DE-AC02-7CH11358.
NR 2
TC 0
Z9 0
U1 0
U2 4
PU SPRINGER INT PUBLISHING AG
PI CHAM
PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND
SN 0930-8989
BN 978-3-319-07743-7; 978-3-319-07742-0
J9 SPRINGER PROC PHYS
PY 2015
VL 159
BP 218
EP +
DI 10.1007/978-3-319-07743-7_68
PG 2
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA BC0WT
UT WOS:000349745400068
ER

PT S
AU Gu, Z
   Storz, R
   Marcus, M
   Doran, A
   Young, A
   Scholl, A
   Chao, W
   Carlton, D
   Lambson, B
   Nowakowski, M
   Bokor, J
AF Gu, Z.
   Storz, R.
   Marcus, M.
   Doran, A.
   Young, A.
   Scholl, A.
   Chao, W.
   Carlton, D.
   Lambson, B.
   Nowakowski, M.
   Bokor, J.
BE Bigot, JY
   Hubner, W
   Rasing, T
   Chantrell, R
TI Time-Resolved Photo-Emission Electron Microscopy of Nanomagnetic Logic
   Chains
SO ULTRAFAST MAGNETISM I
SE Springer Proceedings in Physics
LA English
DT Proceedings Paper
CT Ultrafast Magnetization Conference
CY OCT 28-NOV 01, 2013
CL Strasbourg, FRANCE
SP European Res Agcy, French Minist Educ & Research, Natl Sci Res Ctr, Univ Strasbourg, Univ Kaiserslautern
AB We report a time-resolved study of precessional timescale nanomagnetic logic dynamics. We find both the desired cascade-like signal transmission behavior as well as various logical defects. For cascade-like behavior, we observe an average settling time of similar to 100 picoseconds per nanomagnet.
C1 [Gu, Z.; Lambson, B.; Nowakowski, M.; Bokor, J.] Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94720 USA.
   [Storz, R.] Thorlabs Inc, Newton, NJ 07860 USA.
   [Marcus, M.; Doran, A.; Young, A.; Scholl, A.; Chao, W.; Carlton, D.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Gu, Z (reprint author), Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94720 USA.
EM zgu@eecs.berkeley.edu
RI Bokor, Jeffrey/A-2683-2011
NR 4
TC 0
Z9 0
U1 0
U2 4
PU SPRINGER INT PUBLISHING AG
PI CHAM
PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND
SN 0930-8989
BN 978-3-319-07743-7; 978-3-319-07742-0
J9 SPRINGER PROC PHYS
PY 2015
VL 159
BP 281
EP +
DI 10.1007/978-3-319-07743-7_87
PG 2
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA BC0WT
UT WOS:000349745400087
ER

PT J
AU Hull, EA
   West, AC
   Pestovsky, O
   Kristian, KE
   Ellern, A
   Dunne, JF
   Carraher, JM
   Bakac, A
   Windus, TL
AF Hull, Emily A.
   West, Aaron C.
   Pestovsky, Oleg
   Kristian, Kathleen E.
   Ellern, Arkady
   Dunne, James F.
   Carraher, Jack M.
   Bakac, Andreja
   Windus, Theresa L.
TI UV-visible spectroscopy of macrocyclic alkyl, nitrosyl and halide
   complexes of cobalt and rhodium. Experiment and calculation
SO DALTON TRANSACTIONS
LA English
DT Article
ID CRYSTAL-STRUCTURE; MODEL
AB Transition metal complexes (NH3)(5)CoX2+ (X = CH3, Cl) and L(H2O)MX2+, where M = Rh or Co, X = CH3, NO, or Cl, and L is a macrocyclic N-4 ligand are examined by both experiment and computation to better understand their electronic spectra and associated photochemistry. Specifically, irradiation into weak visible bands of nitrosyl and alkyl complexes (NH3)(5)CoCH32+ and L(H2O)(MX2+)-X-III (X = CH3 or NO) leads to photohomolysis that generates the divalent metal complex and (CH3)-C-center dot or (NO)-N-center dot, respectively. On the other hand, when X = halide or NO2, visible light photolysis leads to dissociation of X-and/or cis/trans isomerization. Computations show that visible bands for alkyl and nitrosyl complexes involve transitions from M-X bonding orbitals and/or metal d orbitals to M-X antibonding orbitals. In contrast, complexes with X = Cl or NO2 exhibit only d-d bands in the visible, so that homolytic cleavage of the M-X bond requires UV photolysis. UV-Vis spectra are not significantly dependent on the structure of the equatorial ligands, as shown by similar spectral features for (NH3)(5)CoCH32+ and L-1(H2O)CoCH32+.
C1 [Bakac, Andreja] Iowa State Univ, Dept Chem, Ames, IA 50011 USA.
   Iowa State Univ, Ames Lab, Ames, IA 50011 USA.
RP Bakac, A (reprint author), Iowa State Univ, Dept Chem, Ames, IA 50011 USA.
EM bakac@iastate.edu; twindus@iastate.edu
FU U.S. Department of Energy, Office of Science, Office of Basic Energy
   Sciences, Division of Chemical Sciences, Geosciences, and Biosciences
   through the Ames Laboratory Catalysis and Chemical Physics programs; U.
   S. Department of Energy by Iowa State University [DE-AC02-07CH11358];
   National Science Foundation [OISE-0730114]
FX This research was supported by the U.S. Department of Energy, Office of
   Science, Office of Basic Energy Sciences, Division of Chemical Sciences,
   Geosciences, and Biosciences through the Ames Laboratory Catalysis and
   Chemical Physics programs. The Ames Laboratory is operated for the U. S.
   Department of Energy by Iowa State University under Contract No.
   DE-AC02-07CH11358. This research (EAH) was also supported by the
   National Science Foundation under grant no. OISE-0730114 for the
   Partnerships in International Research and Education (PIRE).
NR 20
TC 1
Z9 1
U1 2
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 8
BP 3811
EP 3816
DI 10.1039/c4dt03143a
PG 6
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CB5LI
UT WOS:000349668200036
PM 25609399
ER

PT J
AU Cheng, G
   Zhang, X
   Simmons, B
   Singh, S
AF Cheng, Gang
   Zhang, Xin
   Simmons, Blake
   Singh, Seema
TI Theory, practice and prospects of X- ray and neutron scattering for
   lignocellulosic biomass characterization: towards understanding biomass
   pretreatment
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Review
ID IONIC LIQUID PRETREATMENT; SMALL-ANGLE SCATTERING; PLANT-CELL WALL;
   CELLULOSE CRYSTALLINE-STRUCTURE; SIZE-EXCLUSION CHROMATOGRAPHY;
   ATOMIC-FORCE MICROSCOPY; HYDROGEN-BONDING SYSTEM; LASER-LIGHT
   SCATTERING; FIBER-TYPE SYMMETRY; ENZYMATIC-HYDROLYSIS
AB Efficient deconstruction of lignocelluosic biomass into fermentable sugar depends largely on the development of advanced biomass pretreatment technologies. Due to the highly heterogeneous nano- and microstructure of the plant cell walls, there is a lack of understanding with regard to interactions between biomass recalcitrance and biomass pretreatment. Progress has been made by comparing the changes in chemical compositions and physical structures during the pretreatment processes and their correlations with the enzymatic hydrolysis of pretreated biomass. Recent studies suggest the necessity of investigating the impact of biomass pretreatment on plant cell walls using analytical tools spanning multiple length scales. Scattering techniques including X-ray and neutron scattering, complementary to imaging techniques, offer several advantages like minimal sample preparation, versatile sample environment and in situ dynamic investigation of cell wall structures. The combination of wide and small angle scattering (WAS and SAS) techniques covers length scales from a few angstroms to several hundred nanometres. In this review article, a detailed overview of the application of WAS and SAS techniques to study the supramolecular structures of cellulose and lignin, the examination of the presence of pores in plant cell walls as well as in the cellulose fibres are presented. In situ enzymatic hydrolysis of cellulose investigated by SAS, providing important insight into enzyme- biomass interactions, is also summarized. This review highlights how probing structural changes during pretreatment of biomass samples by WAS and SAS can reveal valuable information that is often not accessible by other techniques.
C1 [Cheng, Gang; Zhang, Xin] Beijing Univ Chem Technol, Beijing Key Lab Bioproc, Beijing 100029, Peoples R China.
   [Cheng, Gang; Zhang, Xin] Beijing Univ Chem Technol, Coll Life Sci & Technol, Beijing 100029, Peoples R China.
   [Simmons, Blake; Singh, Seema] Joint BioEnergy Inst JBEI, Deconstruct Div, Emeryville, CA 94608 USA.
   [Simmons, Blake; Singh, Seema] Sandia Natl Labs, Livermore, CA 94551 USA.
RP Cheng, G (reprint author), Beijing Univ Chem Technol, Beijing Key Lab Bioproc, Beijing 100029, Peoples R China.
EM chenggang@mail.buct.edu.cn; ssingh@lbl.gov
OI Simmons, Blake/0000-0002-1332-1810
FU Office of Biological and Environmental Research in the DOE Office of
   Science through the Joint BioEnergy Institute (JBEI)
   [DE-AC02-05CH11231]; National Natural Science Foundation of China; Large
   Scale Scientific Facility of Chinese Academy of Science [U1432109]
FX We gratefully acknowledge support for this research by the Office of
   Biological and Environmental Research in the DOE Office of Science
   through the Joint BioEnergy Institute (JBEI) (Grant DE-AC02-05CH11231).
   Gang Cheng acknowledges support for this research by the joint funds of
   National Natural Science Foundation of China and Large Scale Scientific
   Facility of Chinese Academy of Science (U1432109).
NR 146
TC 21
Z9 21
U1 14
U2 117
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 2
BP 436
EP 455
DI 10.1039/c4ee03147d
PG 20
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
   Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CB4RZ
UT WOS:000349616900004
ER

PT J
AU Xia, W
   Zou, RQ
   An, L
   Xia, DG
   Guo, SJ
AF Xia, Wei
   Zou, Ruqiang
   An, Li
   Xia, Dingguo
   Guo, Shaojun
TI A metal-organic framework route to in situ encapsulation of Co@Co3O4@C
   core@bishell nanoparticles into a highly ordered porous carbon matrix
   for oxygen reduction
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Article
ID NITROGEN-DOPED GRAPHENE; NANOPOROUS CARBON; FUEL-CELLS; CATALYSTS; IRON;
   NANOTUBES; POLYMER; ELECTROCATALYSTS; ELECTROREDUCTION; NANOCRYSTALS
AB Rational design of non-noble metal catalysts with an electrocatalytic activity comparable or even superior to Pt is extremely important for future fuel cell-based renewable energy devices. Herein, we demonstrate a new concept that a metal-organic framework (MOF) can be used as a novel precursor to in situ encapsulate Co@Co3O4@C core@bishell nanoparticles (NPs) into a highly ordered porous carbon matrix (CM) (denoted as Co@Co3O4@C-CM). The central cobalt ions from the MOF are used as a metal source to produce Co metal cores, which are later transformed into a fancy Co@Co3O4 nanostructure via a controlled oxidation. The most notable feature of our Co@Co3O4@C-CM is that the highly ordered CM can provide much better transport pathways than the disordered pure MOF derived nanostructure that can facilitate the mass transport of O-2 and an electrolyte. As a result, the well-designed Co@Co3O4@C-CM derived from the MOF shows almost identical activity but superior stability and methanol tolerance for the ORR relative to the commercial Pt/C in alkaline medium. Our work reports a novel Co@Co3O4@C nanostructure from a MOF for the first time and also reveals the important role of the introduction of a highly ordered carbon matrix into the MOF derived catalyst in enhancing the ORR activity and stability. To the best of our knowledge, the Co@Co3O4@C-CM is the most efficient non-noble metal nanocatalyst ever reported for the ORR.
C1 [Xia, Wei; Zou, Ruqiang; An, Li; Xia, Dingguo] Peking Univ, Coll Engn, Beijing 100871, Peoples R China.
   [Guo, Shaojun] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Xia, W (reprint author), Peking Univ, Coll Engn, Beijing 100871, Peoples R China.
EM rzou@pku.edu.cn; shaojun.guo.nano@gmail.com
RI Guo, Shaojun/A-8449-2011; An, Li/D-9685-2015; Xia, Dingguo/B-1280-2012; 
OI Guo, Shaojun/0000-0002-5941-414X; Zou, Ruqiang/0000-0003-0456-4615
FU National Natural Science Foundation of China [51322205, 21371014]; New
   Star Program of Beijing Committee of Science and Technology [2012004];
   Ministry of education program for New Century Excellent Talents of China
   [NCET-11-0027]
FX The authors thank Dr A. Burrell for valuable discussions and careful
   revision of the manuscript. This work was supported by the National
   Natural Science Foundation of China 51322205 and 21371014, the New Star
   Program of Beijing Committee of Science and Technology (2012004), the
   Ministry of education program for New Century Excellent Talents of China
   (NCET-11-0027). The authors thank the reviewers for their constructive
   suggestions.
NR 41
TC 94
Z9 94
U1 98
U2 542
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 2
BP 568
EP 576
DI 10.1039/c4ee02281e
PG 9
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
   Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CB4RZ
UT WOS:000349616900015
ER

PT J
AU MacLeod, BA
   de Villers, BJT
   Schulz, P
   Ndione, PF
   Kim, H
   Giordano, AJ
   Zhu, K
   Marder, SR
   Graham, S
   Berry, JJ
   Kahn, A
   Olson, DC
AF MacLeod, Bradley A.
   de Villers, Bertrand J. Tremolet
   Schulz, Philip
   Ndione, Paul F.
   Kim, Hyungchul
   Giordano, Anthony J.
   Zhu, Kai
   Marder, Seth R.
   Graham, Samuel
   Berry, Joseph J.
   Kahn, Antoine
   Olson, Dana C.
TI Stability of inverted organic solar cells with ZnO contact layers
   deposited from precursor solutions
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Article
ID ZINC ACETATE DIHYDRATE; THERMAL-DECOMPOSITION; POLYMER; FILMS; DEVICES
AB We report on investigations of the stability of inverted organic solar cells with ZnO electron collecting interlayer that are solution-processed from zinc acetate (ZnAc) or diethylzinc (deZn) precursors. Characterization of the respective solar cells suggests that the two materials initially function similarly in devices, however, we find that devices with ZnO from the deZn precursor are more stable under long-term illumination and load than devices with ZnO from the ZnAc precursor. A dipolar phosphonic acid that reduces the ZnO work function also improved device performance and stability when compared with unmodified ZnAc-based ZnO, but was problematic for deZn-based ZnO. The long-term device degradation analyses shows that the improved devices had increased and significantly more stable open-circuit voltage and fill factor characteristics. Chemical analyses suggests that defects in the ZnO films, most likely interstitial zinc, may be responsible for the observed disparities in stability within organic solar cells.
C1 [MacLeod, Bradley A.; de Villers, Bertrand J. Tremolet; Ndione, Paul F.; Zhu, Kai; Berry, Joseph J.; Olson, Dana C.] Natl Renewable Energy Lab, Chem & Nanosci Ctr, Golden, CO 80401 USA.
   [Schulz, Philip; Kahn, Antoine] Princeton Univ, Dept Elect Engn, Princeton, NJ 08544 USA.
   [Kim, Hyungchul; Graham, Samuel] Georgia Inst Technol, Sch Mech Engn, Atlanta, GA 30332 USA.
   [Giordano, Anthony J.; Marder, Seth R.] Georgia Inst Technol, Ctr Organ Photon & Elect, Sch Chem & Biochem, Atlanta, GA 30332 USA.
RP MacLeod, BA (reprint author), Natl Renewable Energy Lab, Chem & Nanosci Ctr, Golden, CO 80401 USA.
EM dana.olson@nrel.gov
RI MacLeod, Bradley/F-5589-2013; Schulz, Philip/N-2295-2015; Ndione,
   Paul/O-6152-2015; Tremolet de Villers, Bertrand/A-5628-2010
OI MacLeod, Bradley/0000-0001-5319-3051; Schulz,
   Philip/0000-0002-8177-0108; Ndione, Paul/0000-0003-4444-2938; Tremolet
   de Villers, Bertrand/0000-0001-8685-539X
FU Center for Interface Science: Solar Electric Materials, an Energy
   Frontier Research Center - U.S. Department of Energy, Office of Science,
   Office of Basic Energy Sciences [DE-SC0001084]; U.S. Department of
   Energy [DE-AC36-08GO28308]; National Renewable Energy Laboratory through
   the Department of Energy Solar Energy Technology Program; National
   Defense Science and Engineering Graduate Fellowship program; National
   Science Foundation Graduate Research Fellowship [DGE-0644493]; U.S.
   Department of Energy/National Renewable Energy Laboratorys Laboratory
   Directed Research and Development program [DE-AC36-08GO28308]
FX This work was supported by the Center for Interface Science: Solar
   Electric Materials, an Energy Frontier Research Center funded by the
   U.S. Department of Energy, Office of Science, Office of Basic Energy
   Sciences under Award no. DE-SC0001084. B. J. T. V. was supported by the
   U.S. Department of Energy under Contract no. DE-AC36-08GO28308 with the
   National Renewable Energy Laboratory through the Department of Energy
   Solar Energy Technology Program. A. J. G. acknowledges funding from the
   National Defense Science and Engineering Graduate Fellowship program and
   the National Science Foundation Graduate Research Fellowship
   DGE-0644493. K. Z. acknowledges the support by the U.S. Department of
   Energy/National Renewable Energy Laboratorys Laboratory Directed
   Research and Development program under Contract no. DE-AC36-08GO28308.
   The authors thank Plextronics, Inc. for providing ICBA and P3HT.
NR 32
TC 23
Z9 23
U1 4
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 2
BP 592
EP 601
DI 10.1039/c4ee02488e
PG 10
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
   Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CB4RZ
UT WOS:000349616900018
ER

PT J
AU Vardon, DR
   Franden, MA
   Johnson, CW
   Karp, EM
   Guarnieri, MT
   Linger, JG
   Salm, MJ
   Strathmann, TJ
   Beckham, GT
AF Vardon, Derek R.
   Franden, Mary Ann
   Johnson, Christopher W.
   Karp, Eric M.
   Guarnieri, Michael T.
   Linger, Jeffrey G.
   Salm, Michael J.
   Strathmann, Timothy J.
   Beckham, Gregg T.
TI Adipic acid production from lignin
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Article
ID GLOBAL REGULATOR CONTROLS; PSEUDOMONAS-PUTIDA; CIS,CIS-MUCONIC ACID;
   CATABOLIC PATHWAYS; ACTIVATED CARBON; SUCCINIC ACID; FERMENTATION
   BROTHS; MICROBIAL SYNTHESIS; AROMATIC-COMPOUNDS; BETA-KETOADIPATE
AB Lignin is an alkyl-aromatic polymer present in plant cell walls for defense, structure, and water transport. Despite exhibiting a high-energy content, lignin is typically slated for combustion in modern biorefineries due to its inherent heterogeneity and recalcitrance, whereas cellulose and hemicellulose are converted to renewable fuels and chemicals. However, it is critical for the viability of third-generation biorefineries to valorize lignin alongside polysaccharides. To that end, we employ metabolic engineering, separations, and catalysis to convert lignin-derived species into cis, cis-muconic acid, for subsequent hydrogenation to adipic acid, the latter being the most widely produced dicarboxylic acid. First, Pseudomonas putida KT2440 was metabolically engineered to funnel lignin-derived aromatics to cis, cis-muconate, which is an atom-efficient biochemical transformation. This engineered strain was employed in fed-batch biological cultivation to demonstrate a cis, cis-muconate titer of 13.5 g L-1 in 78.5 h from a model lignin-derived compound. cis, cis-Muconic acid was recovered in high purity (>97%) and yield (74%) by activated carbon treatment and crystallization (5 degrees C, pH 2). Pd/C was identified as a highly active catalyst for cis, cis-muconic acid hydrogenation to adipic acid with high conversion (>97%) and selectivity (>97%). Under surface reaction controlling conditions (24 degrees C, 24 bar, ethanol solvent), purified cis, cis-muconic acid exhibits a turnover frequency of 23-30 s(-1) over Pd/C, with an apparent activation energy of 70 kJ mol(-1). Lastly, cis, cis-muconate was produced with engineered P. putida grown on a biomass-derived, lignin-enriched stream, demonstrating an integrated strategy towards lignin valorization to an important commodity chemical.
C1 [Vardon, Derek R.; Franden, Mary Ann; Johnson, Christopher W.; Karp, Eric M.; Guarnieri, Michael T.; Linger, Jeffrey G.; Salm, Michael J.; Beckham, Gregg T.] Natl Renewable Energy Lab, Natl Bioenergy Ctr, Golden, CO 80401 USA.
   [Vardon, Derek R.; Strathmann, Timothy J.] Univ Illinois, Dept Civil & Environm Engn, Urbana, IL 61801 USA.
RP Vardon, DR (reprint author), Natl Renewable Energy Lab, Natl Bioenergy Ctr, Golden, CO 80401 USA.
EM gregg.beckham@nrel.gov
RI Strathmann, Timothy/K-7606-2012; Vardon, Derek/B-8249-2017
OI Strathmann, Timothy/0000-0002-7299-3115; Vardon,
   Derek/0000-0002-0199-4524
FU US Department of Energy BioEnergy Technologies Office; National Science
   Foundation [NSF-CBET-1438218]; National Science Foundation (NSF Graduate
   Research Fellowship)
FX We thank the US Department of Energy BioEnergy Technologies Office for
   funding this work. Support for DRV and TJS is also provided by the
   National Science Foundation (NSF-CBET-1438218 and an NSF Graduate
   Research Fellowship to DRV). We thank Victoria Shingler from the
   Department of Molecular Biology at Umea University for providing
   templates for plasmid assembly, Martin Menart at the Colorado School of
   Mines for assistance with catalyst chemisorption measurements, Dan Ruddy
   at NREL for physisorption measurements, and Steve Deutch at NREL for GC
   x GC-TOFMS analysis. We also thank Mary Biddy and Philip Pienkos at NREL
   for helpful discussions.
NR 63
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U1 38
U2 187
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 2
BP 617
EP 628
DI 10.1039/c4ee03230f
PG 12
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
   Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CB4RZ
UT WOS:000349616900021
ER

PT J
AU Van Buren, KL
   Hemez, FM
AF Van Buren, Kendra L.
   Hemez, Francois M.
TI Robust Decision Making Applied to the NASA Multidisciplinary Uncertainty
   Quantification Challenge Problem
SO JOURNAL OF AEROSPACE INFORMATION SYSTEMS
LA English
DT Article; Proceedings Paper
CT 16th American-Institute-of-Aeronautics-and-Astronautics
   Non-Deterministic Approaches Conference
CY JAN 13-17, 2014
CL Gaylord Natl, National Harbor, MD
HO Gaylord Natl
ID OUTPUT
AB This paper addresses the NASA Langley Research Center's Multidisciplinary Uncertainty Quantification Challenge problem, which is intended to pose challenges to the uncertainty quantification and robust design communities. The goals of the Multidisciplinary Uncertainty Quantification Challenge problem can be formulated into four main topics that are commonly encountered in the model development process: calibration, sensitivity analysis, extreme-case analysis, and robust design. The analysis presented herein places a particular emphasis on the use of info-gap decision theory to address the goals of the Multidisciplinary Uncertainty Quantification Challenge problem. Info-gap decision theory provides a convenient framework to quantify the effect of uncertainty, herein referred to as robustness, when using simulation models for decision making. Robustness, as defined in the context of info-gap decision theory, is used to pursue calibration, uncertainty propagation, and robust design. Calibration is performed using info-gap decision theory to address the situation whereby deterministic calibration might result in nonunique solutions, meaning that different sets of calibration variables are able to replicate experiments with comparable fidelity. Extreme-case analysis is performed such that the worst-case and best-case performances of the model output are conditioned on the level of uncertainty that is permitted in the simulations. To pursue robust design, the robustness criterion is used to establish whether the amount of uncertainty tolerable in the optimized design is an improvement over the baseline design. Our analysis demonstrates that improving the robustness of the model requires different knowledge than improving the performance of the model. The main conclusion is that the info-gap decision theory provides a sound theoretical basis, and practical implementation, to meet the goals of the NASA Multidisciplinary Uncertainty Quantification Challenge problem without formulating simplifying assumptions.
C1 [Van Buren, Kendra L.] Los Alamos Natl Lab, Engn Inst, Los Alamos, NM 87545 USA.
RP Van Buren, KL (reprint author), Los Alamos Natl Lab, Engn Inst, Mail Stop T001, Los Alamos, NM 87545 USA.
EM klvan@lanl.gov; hemez@lanl.gov
OI Hemez, Francois/0000-0002-5319-4078; Van Buren,
   Kendra/0000-0002-0495-2354
FU Advanced Scientific Computing program at the Los Alamos National
   Laboratory (LANL); Advanced Certification Campaign at LANL; National
   Nuclear Security Administration of the U.S. Department of Energy
   [DE-AC52-06NA25396]
FX The first author acknowledges support from the Advanced Scientific
   Computing program at the Los Alamos National Laboratory (LANL). The
   second author is grateful for support provided by the Advanced
   Certification Campaign at LANL. LANL is operated by Los Alamos National
   Security, L.L.C., for the National Nuclear Security Administration of
   the U.S. Department of Energy under contract DE-AC52-06NA25396.
NR 12
TC 1
Z9 1
U1 0
U2 7
PU AMER INST AERONAUTICS  ASTRONAUTICS
PI RESTON
PA 1801 ALEXANDER BELL DRIVE, STE 500, RESTON, VA 22091-4344 USA
SN 1940-3151
EI 2327-3097
J9 J AEROSP INFORM SYST
JI J. Aerosp. Inf. Syst.
PD JAN
PY 2015
VL 12
IS 1
BP 35
EP 48
DI 10.2514/1.I010270
PG 14
WC Engineering, Aerospace
SC Engineering
GA CB4TI
UT WOS:000349620700004
ER

PT J
AU Ghanem, R
   Yadegaran, I
   Thimmisetty, C
   Keshavarzzadeh, V
   Masri, S
   Red-Horse, J
   Moser, R
   Oliver, T
   Spanos, P
   Aldraihem, OJ
AF Ghanem, Roger
   Yadegaran, Iman
   Thimmisetty, Charan
   Keshavarzzadeh, Vahid
   Masri, Sami
   Red-Horse, John
   Moser, Robert
   Oliver, Todd
   Spanos, Pol
   Aldraihem, Osama J.
TI Probabilistic Approach to NASA Langley Research Center Multidisciplinary
   Uncertainty Quantification Challenge Problem
SO JOURNAL OF AEROSPACE INFORMATION SYSTEMS
LA English
DT Article; Proceedings Paper
CT 16th American-Institute-of-Aeronautics-and-Astronautics
   Non-Deterministic Approaches Conference
CY JAN 13-17, 2014
CL Gaylord Natl, National Harbor, MD
HO Gaylord Natl
ID POLYNOMIAL CHAOS
AB A multifaceted exploration of the NASA Langley Research Center Multidisciplinary Uncertainty Quantification Challenge Problem aimed at examining the suitability of a probabilistic characterization of the epistemic uncertainties included with the problem statement is pursued. In the process, subproblems A through Dare treated, and the opportunities and challenges associated with a probabilistic description are delineated as they pertain to each uncertainty characterization, uncertainty propagation, and uncertainty management, as well as to sensitivity analysis. All epistemic variables are replaced with random variables, and an equivalent effective uncertainty model with no epistemic component is identified. A Bayesian approach for parameter inference and an update that is applied directly on the probability densities of the various uncertainty variables are pursued, and sampling techniques for uncertainty propagation are used. A conditional expectation approach and a method based on the reduction of epistemic uncertainty are pursued for sensitivity analysis and uncertainty propagation.
C1 [Ghanem, Roger; Masri, Sami] Univ So Calif, Viterbi Sch Engn, Los Angeles, CA 90089 USA.
   [Yadegaran, Iman; Thimmisetty, Charan; Keshavarzzadeh, Vahid] Univ So Calif, Viterbi Sch Engn, Dept Civil Engn, Los Angeles, CA 90089 USA.
   [Red-Horse, John] Sandia Natl Labs, Albuquerque, NM 87185 USA.
   [Moser, Robert; Oliver, Todd] Univ Texas Austin, ICeS, Austin, TX 78712 USA.
   [Spanos, Pol] Rice Univ, Dept Mech Engn, Houston, TX 77005 USA.
   [Aldraihem, Osama J.] King Saud Univ, Sch Engn, Riyadh 11421, Saudi Arabia.
RP Ghanem, R (reprint author), Univ So Calif, Viterbi Sch Engn, Los Angeles, CA 90089 USA.
RI Ghanem, Roger/B-8570-2008; 
OI Ghanem, Roger/0000-0002-1890-920X; Keshavarzzadeh,
   Vahid/0000-0001-6685-9158
FU King Abdulaziz City for Science and Technology (KACST) [32710]; U.S.
   Department of Energy [DE-SC-0001234]
FX The authors acknowledge the financial support by King Abdulaziz City for
   Science and Technology (KACST) through contract number 32710,
   coordinated by Osama J. Aldraihem of King Saud University. The support
   of Turki Bin Saud Al-Saud, the KACST Vice President, is appreciated.
   This work is also based upon work supported by the U.S. Department of
   Energy Scientific Discovery through Advanced Computing program under
   award number DE-SC-0001234.
NR 13
TC 0
Z9 0
U1 1
U2 4
PU AMER INST AERONAUTICS  ASTRONAUTICS
PI RESTON
PA 1801 ALEXANDER BELL DRIVE, STE 500, RESTON, VA 22091-4344 USA
SN 1940-3151
EI 2327-3097
J9 J AEROSP INFORM SYST
JI J. Aerosp. Inf. Syst.
PD JAN
PY 2015
VL 12
IS 1
BP 170
EP 188
DI 10.2514/1.I010271
PG 19
WC Engineering, Aerospace
SC Engineering
GA CB4TI
UT WOS:000349620700010
ER

PT J
AU Safta, C
   Sargsyan, K
   Najm, HN
   Chowdhary, K
   Debusschere, B
   Swiler, LP
   Eldred, MS
AF Safta, Cosmin
   Sargsyan, Khachik
   Najm, Habib N.
   Chowdhary, Kenny
   Debusschere, Bert
   Swiler, Laura P.
   Eldred, Michael S.
TI Probabilistic Methods for Sensitivity Analysis and Calibration in the
   NASA Challenge Problem
SO JOURNAL OF AEROSPACE INFORMATION SYSTEMS
LA English
DT Article; Proceedings Paper
CT 16th American-Institute-of-Aeronautics-and-Astronautics
   Non-Deterministic Approaches Conference
CY JAN 13-17, 2014
CL Gaylord Natl, National Harbor, MD
HO Gaylord Natl
ID DIMENSIONAL MODEL REPRESENTATIONS; PREDICTION; INDEXES; CHAOS
AB In this paper, a series of algorithms are proposed to address the problems in the NASA Langley Research Center Multidisciplinary Uncertainty Quantification Challenge. A Bayesian approach is employed to characterize and calibrate the epistemic parameters based on the available data, whereas a variance-based global sensitivity analysis is used to rank the epistemic and aleatory model parameters. A nested sampling of the aleatory-epistemic space is proposed to propagate uncertainties from model parameters to output quantities of interest.
C1 [Safta, Cosmin; Sargsyan, Khachik; Najm, Habib N.; Chowdhary, Kenny; Debusschere, Bert] Sandia Natl Labs, Livermore, CA 94551 USA.
   [Swiler, Laura P.; Eldred, Michael S.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Safta, C (reprint author), Sandia Natl Labs, Livermore, CA 94551 USA.
FU Scientific Discovery through Advanced Computing program - U.S.
   Department of Energy, Office of Science, Advanced Scientific Computing
   Research; U.S. Department of Energy's National Nuclear Security
   Administration [DE-AC04-94AL85000]
FX Support for this work was provided through Scientific Discovery through
   Advanced Computing program funded by the U.S. Department of Energy,
   Office of Science, 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 23
TC 0
Z9 0
U1 0
U2 0
PU AMER INST AERONAUTICS  ASTRONAUTICS
PI RESTON
PA 1801 ALEXANDER BELL DRIVE, STE 500, RESTON, VA 22091-4344 USA
SN 1940-3151
EI 2327-3097
J9 J AEROSP INFORM SYST
JI J. Aerosp. Inf. Syst.
PD JAN
PY 2015
VL 12
IS 1
BP 219
EP 234
DI 10.2514/1.I010256
PG 16
WC Engineering, Aerospace
SC Engineering
GA CB4TI
UT WOS:000349620700013
ER

PT J
AU Yang, L
   Nesterov, VN
   Wang, XP
   Richmond, MG
AF Yang, Li
   Nesterov, Vladimir N.
   Wang, Xiaoping
   Richmond, Michael G.
TI Synthesis of the Stereoisomeric Clusters 1,2-Os-3(CO)(10)(trans-dpmn)
   and 1,2-Os-3(CO)(10)(cis-dpmn) [where
   dpmn=2,3-bis(diphenylphosphinomethyl)-5-norbornene]: DFT Evaluation of
   the Isomeric Clusters 1,2-Os-3(CO)(10)(dpmn) and Isomer-Dependent
   Diphosphine Ligand Activation
SO JOURNAL OF CLUSTER SCIENCE
LA English
DT Article
DE Osmium clusters; Ligand substitution; Diphosphine ligand activation;
   X-ray crystallography; DFT
ID X-RAY STRUCTURES; TRIOSMIUM CLUSTERS; MOLECULAR-STRUCTURES; CHELATING
   ISOMERS; COMPLEXES; CRYSTAL; NORBORNADIENE; CHEMISTRY; CATALYSIS;
   DENSITY
AB The bicyclic diphosphines trans- and cis-2,3-bis(diphenylphosphinomethyl)-5-norbornene (dpmn) react with 1,2-Os-3(CO)(10)(MeCN)(2) (1) to furnish the corresponding ligand-bridged clusters Os-3(CO)(10)(trans-dpmn) (2) and Os-3(CO)(10)(cis-dpmn) (3). Both new products have been isolated and the molecular structures established by X-ray diffraction analyses. The dihydroxyl-bridged cluster 1,2-Os-3(CO)(8)(A mu-OH)(2)(cis-dpmn) (4), which accompanied the formation of 3 in one reaction, has been isolated and characterized by mass spectrometry and X-ray crystallography. Whereas cluster 2 is stable in toluene at 373 K, 3 is thermally sensitive under identical conditions and undergoes loss of CO (2 equiv), coupled with the activation of three norbornene C-H bonds and one P-C(phenyl) bond, to furnish the dihydride cluster H2Os3(CO)(8)[A mu(3)-2-PhPC-3-endo-Ph2PCH2(C7H7)] (5). The solid-state structure of 5 confirms the multiple activation of the cis-dpmn ligand and accompanying formation of the face-capping 2-PhPC-3-endo-Ph2PCH2(C7H7) moiety in the product. DFT calculations on 2 and 3 indicate that the former cluster is the thermodynamically more stable isomer, and the conversion of 3 -> 5 + 2CO + benzene is computed to be exergonic by 12.7 kcal/mol and is entropically favored due to the release of the CO and benzene by-products.
C1 [Yang, Li; Nesterov, Vladimir N.; Richmond, Michael G.] Univ N Texas, Dept Chem, Denton, TX 76203 USA.
   [Wang, Xiaoping] Oak Ridge Natl Lab, Neutron Sci Directorate, Oak Ridge, TN 37831 USA.
RP Richmond, MG (reprint author), Univ N Texas, Dept Chem, Denton, TX 76203 USA.
EM cobalt@unt.edu
RI Wang, Xiaoping/E-8050-2012
OI Wang, Xiaoping/0000-0001-7143-8112
FU Robert A. Welch Foundation [B-1093-MGR]; U.S. Department of Energy,
   Office of Science [DE-AC05-00OR22725]
FX Financial support from the Robert A. Welch Foundation (Grant B-1093-MGR)
   is greatly appreciated, and X. Wang acknowledges support by the U.S.
   Department of Energy, Office of Science, under Contract No.
   DE-AC05-00OR22725 managed by UT Battelle, LLC. NSF support (CHE-0741936)
   of the computational facilities at UNT is also acknowledged. MGR thanks
   Prof. Michael B. Hall (TAMU) for providing us a copy of his JIMP2
   program, which was used to prepare the geometry-optimized structures
   reported here.
NR 37
TC 0
Z9 0
U1 0
U2 8
PU SPRINGER/PLENUM PUBLISHERS
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1040-7278
EI 1572-8862
J9 J CLUST SCI
JI J. Clust. Sci.
PD JAN
PY 2015
VL 26
IS 1
SI SI
BP 93
EP 109
DI 10.1007/s10876-014-0756-7
PG 17
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CB4QD
UT WOS:000349612000009
ER

PT J
AU Shimizu, Y
   Blanchard, JW
   Pustelny, S
   Saielli, G
   Bagno, A
   Ledbetter, MP
   Budker, D
   Pines, A
AF Shimizu, Y.
   Blanchard, J. W.
   Pustelny, S.
   Saielli, G.
   Bagno, A.
   Ledbetter, M. P.
   Budker, D.
   Pines, A.
TI Zero-field nuclear magnetic resonance spectroscopy of viscous liquids
SO JOURNAL OF MAGNETIC RESONANCE
LA English
DT Article
DE Zero-field NMR; Scalar coupling; Density functional theory; Viscous
   liquids
ID MOLECULAR-DYNAMICS SIMULATIONS; ETHYLENE-GLYCOL; GAS-PHASE;
   CONFORMATIONAL EQUILIBRIUM; AQUEOUS-SOLUTION; HYDROGEN-BONDS; NMR;
   1,2-ETHANEDIOL; ETHANE-1,2-DIOL
AB We report zero-field NMR measurements of a viscous organic liquid, ethylene glycol. Zero-field spectra were taken showing resolved scalar spin-spin coupling (J-coupling) for ethylene glycol at different temperatures and water contents. Molecular dynamics strongly affects the resonance linewidth, which closely follows viscosity. Quantum chemical calculations have been used to obtain the relative stability and coupling constants of all ethylene glycol conformers. The results show the potential of zero-field NMR as a probe of molecular structure and dynamics in a wide range of environments, including viscous fluids. (C) 2014 Elsevier Inc. All rights reserved.
C1 [Shimizu, Y.; Pustelny, S.; Ledbetter, M. P.; Budker, D.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
   [Shimizu, Y.] Nagoya Univ, Grad Sch Sci, Dept Phys, Chikusa Ku, Nagoya, Aichi 4648602, Japan.
   [Blanchard, J. W.; Pines, A.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
   [Blanchard, J. W.; Pines, A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
   [Saielli, G.] CNR, Inst Membrane Technol, Padova Unit, I-35131 Padua, Italy.
   [Bagno, A.] Univ Padua, Dept Chem Sci, I-35131 Padua, Italy.
   [Budker, D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA.
   [Budker, D.] Johannes Gutenberg Univ Mainz, Helmholtz Inst Mainz, Dresden, Germany.
RP Blanchard, JW (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
EM jwblanchard@berkeley.edu
RI Saielli, Giacomo/G-6400-2010; SHIMIZU, Yasuhiro/I-7504-2014; Budker,
   Dmitry/F-7580-2016
OI Saielli, Giacomo/0000-0003-3337-8395; Budker, Dmitry/0000-0002-7356-4814
FU National Science Foundation [CHE-1308381]; U.S. Department of Energy,
   Office of Basic Energy Sciences, Division of Materials Sciences and
   Engineering [DE-AC02-05CH11231]; Institutional Program for Young
   Researcher Overseas Visits from JSPS [25610093, 23225005]; Miller
   Institute for Basic Research in Science; National Science Foundation
   Graduate Research Fellowship [DGE-1106400]; National Centre for Research
   and Development within the Leader Program; STM-CNR program
FX This work has been supported in part by the National Science Foundation
   under Award CHE-1308381 (D. Budker), by the U.S. Department of Energy,
   Office of Basic Energy Sciences, Division of Materials Sciences and
   Engineering under Contract No. DE-AC02-05CH11231 (A. Pines, and J.W.
   Blanchard), and by Grant-in-Aid for Scientific Research (Nos. 25610093
   and 23225005) and Institutional Program for Young Researcher Overseas
   Visits from JSPS (Y. Shimizu). D.B. acknowledges the support of the
   Miller Institute for Basic Research in Science. J.W.B. is also supported
   by a National Science Foundation Graduate Research Fellowship under
   Grant No. DGE-1106400. S.P. acknowledges the support from the National
   Centre for Research and Development within the Leader Program.
   Calculations were run on the Linux cluster of the Laboratorio
   Interdipartimentale di Chimica Computazionale (LICC) of the Department
   of Chemical Sciences of Padova. G.S. thanks the STM-CNR 2013 program for
   sponsoring his visit to LBNL. We also thank Dr. Istvan Pelczer at the
   Princeton University Department of Chemistry for assistance in obtaining
   high-field NMR spectra, Prof. C. Austen Angell at Arizona State
   University for the use of his laboratory's Karl-Fischer titrator, and
   Dr. Ralph Page at UC Berkeley for helpful discussions.
NR 44
TC 2
Z9 2
U1 2
U2 19
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 1090-7807
EI 1096-0856
J9 J MAGN RESON
JI J. Magn. Reson.
PD JAN
PY 2015
VL 250
BP 1
EP 6
DI 10.1016/j.jmr.2014.10.012
PG 6
WC Biochemical Research Methods; Physics, Atomic, Molecular & Chemical;
   Spectroscopy
SC Biochemistry & Molecular Biology; Physics; Spectroscopy
GA CB4DK
UT WOS:000349578200001
PM 25459881
ER

PT J
AU Xu, R
   Li, JCM
   Lu, J
   Amine, K
   Belharouak, I
AF Xu, Rui
   Li, James C. M.
   Lu, Jun
   Amine, Khalil
   Belharouak, Ilias
TI Demonstration of highly efficient lithium-sulfur batteries
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID ELECTROCHEMICAL PROPERTIES; CARBON MATERIALS; CATHODE; PERFORMANCE;
   ELECTROLYTE; CELL
AB Lithium-sulfur coin cells were tested with the aim of mitigating the issue of polysulfide dissolution. Five approaches were investigated: optimization of the amount of sulfur that can be contained in the sulfur/carbon electrodes, introduction of different forms of carbon additives into the sulfur electrodes, impregnation of sulfur into the pores of high-surface-area carbon via a melting process, addition of high-surface-area TiO2 as a polysulfide-adsorbing agent in the sulfur electrodes, and use of lithium nitrate as an additive in the electrolyte. Among all these approaches, the most effective way to inhibit the shuttle phenomenon and improve the coulombic efficiency of the Li-S battery was the addition of LiNO3 into the electrolyte.
C1 [Xu, Rui; Lu, Jun; Amine, Khalil; Belharouak, Ilias] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
   [Xu, Rui; Li, James C. M.] Univ Rochester, Dept Mech Engn, Mat Sci Program, Rochester, NY 14627 USA.
   [Belharouak, Ilias] Qatar Fdn, Qatar Environm & Energy Res Inst, Doha, Qatar.
RP Belharouak, I (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM amine@anl.gov; belharouak@anl.gov
FU U.S. Department of Energy [DE-AC0206CH11357]; Vehicle Technologies
   Office, Energy Efficiency and Renewable Energy (EERE) of the Department
   of Energy; UChicago Argonne, LLC [DE-AC02-06CH11357]
FX This work was supported by the U.S. Department of Energy under Contract
   DE-AC0206CH11357, with the main support provided by the Vehicle
   Technologies Office, Energy Efficiency and Renewable Energy (EERE) of
   the Department of Energy. The electron microscopy was accomplished at
   the Electron Microscopy Center for Materials Research at Argonne
   National Laboratory, a U.S. Department of Energy Office of Science
   Laboratory operated under Contract no. DE-AC02-06CH11357 by UChicago
   Argonne, LLC.
NR 29
TC 11
Z9 11
U1 15
U2 77
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 8
BP 4170
EP 4179
DI 10.1039/c4ta06641c
PG 10
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CB5LE
UT WOS:000349667700009
ER

PT J
AU Wu, D
   McDonald, TM
   Quan, Z
   Ushakov, SV
   Zhang, P
   Long, JR
   Navrotsky, A
AF Wu, D.
   McDonald, T. M.
   Quan, Z.
   Ushakov, S. V.
   Zhang, P.
   Long, J. R.
   Navrotsky, A.
TI Thermodynamic complexity of carbon capture in alkylamine-functionalized
   metal-organic frameworks
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID DIOXIDE CAPTURE; CO2 CAPTURE; FLUE-GAS; ADSORPTION; ADSORBENTS;
   ENTHALPY; ENERGY; OXIDES; AIR
AB For coordinatively unsaturated metal-organic frameworks (MOFs), the metal centers can be functionalized as CO2 capture/storage adsorbents by grafting species having specific active groups. We report direct measurement of enthalpy of adsorption of CO2 on an alkylamine-appended MOF, mmen-Mg-2(dobpdc) employing gas adsorption calorimetry at 298, 323 and 348 K. This methodology provides, for the first time, the detailed dependence of energy and entropy of sorption as a function of coverage and temperature. The enthalpy data suggest three types of adsorption events: strongest exothermic initial chemisorption at low coverage, majority moderate chemisorption at intermediate loading and weakest physisorption at highest coverage. The partial molar properties and isotherms are consistent with the presence of two different potential chemisorption mechanisms: 2 : 1 (amine-CO2) stoichiometry near zero coverage and 1 : 1 afterwards. Both chemical potential and differential enthalpy of adsorption become less negative with increasing temperature, implying increasing adsorbent entropy at elevated temperature. These observations are consistent with weaker CO2 binding at higher temperature.
C1 [Wu, D.; Ushakov, S. V.; Navrotsky, A.] Univ Calif Davis, Peter A Rock Thermochem Lab, Davis, CA 95616 USA.
   [Wu, D.; Ushakov, S. V.; Navrotsky, A.] Univ Calif Davis, NEAT ORU, Davis, CA 95616 USA.
   [McDonald, T. M.; Long, J. R.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
   [Quan, Z.] Los Alamos Natl Lab, Earth & Environm Sci Div, Los Alamos, NM 87545 USA.
   [Zhang, P.] Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, State Key Lab Metall Matrix Composite Mat, Shanghai 200240, Peoples R China.
RP Navrotsky, A (reprint author), Univ Calif Davis, Peter A Rock Thermochem Lab, Davis, CA 95616 USA.
EM anavrotsky@ucdavis.edu
RI Stangl, Kristin/D-1502-2015; Wu, Di/A-3039-2014
OI Wu, Di/0000-0001-6879-321X
FU U.S. Department of Energy, Office of Basic Energy Sciences
   [DE-FG02-05ER15667]; National Science Foundation [DMR-0936384]; 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]
FX The calorimetric work was supported by the U.S. Department of Energy,
   Office of Basic Energy Sciences, Grant DE-FG02-05ER15667. The Cornell
   High Energy Synchrotron Source is supported by National Science
   Foundation Award DMR-0936384. Other work related to this study received
   support from 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.
NR 24
TC 10
Z9 10
U1 3
U2 60
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 8
BP 4248
EP 4254
DI 10.1039/c4ta06496h
PG 7
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CB5LE
UT WOS:000349667700017
ER

PT J
AU Shin, J
   Kim, M
   Cirera, J
   Chen, S
   Halder, GJ
   Yersak, TA
   Paesani, F
   Cohen, SM
   Meng, YS
AF Shin, JaeWook
   Kim, Min
   Cirera, Jordi
   Chen, Shawn
   Halder, Gregory J.
   Yersak, Thomas A.
   Paesani, Francesco
   Cohen, Seth M.
   Meng, Ying Shirley
TI MIL-101(Fe) as a lithium-ion battery electrode material: a relaxation
   and intercalation mechanism during lithium insertion
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID METAL-ORGANIC FRAMEWORKS; ABSORPTION-FINE-STRUCTURE; COMPLEX; LI;
   DESIGN; REDOX
AB The electrochemical performance of a MIL-101(Fe) metal-organic framework (MOF) as a lithium ion battery electrode is reported for the first time. Iron metal centers can be electrochemically activated. The Fe3+/Fe2+ redox couple is electrochemically active, but not reversible over many cycles. A comparison between ex situ and in operando X-ray absorption spectroscopy (XAS) on the Fe K-edge is presented. Our results indicate that the capacity fade is related to a time dependent, irreversible oxidation of Fe2+ to Fe3+. These results are key in proving the importance of in operando XAS measurements. The MOF side reaction with an electrolyte has been computationally modeled. These results provide further insights on the mechanism responsible for the MOF lack of reversibility. Future guidelines for improving the reversibility of MOFs used as electrodes in Li-ion batteries based on the fine-tuning of the electronic structure of the material are proposed.
C1 [Shin, JaeWook; Chen, Shawn; Yersak, Thomas A.; Meng, Ying Shirley] Univ Calif San Diego, Dept Nanoengn, La Jolla, CA 92093 USA.
   [Kim, Min; Cirera, Jordi; Paesani, Francesco; Cohen, Seth M.] Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA.
   [Halder, Gregory J.] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA.
RP Meng, YS (reprint author), Univ Calif San Diego, Dept Nanoengn, La Jolla, CA 92093 USA.
EM shmeng@ucsd.edu
RI Halder, Gregory/C-5357-2013; Cirera, Jordi/K-6928-2014; 
OI Cirera, Jordi/0000-0002-9564-9819; Cohen, Seth/0000-0002-5233-2280; Kim,
   Min/0000-0002-1710-2682
FU University of California, San Diego's Chancellor's Interdisciplinary
   Collaboratories Award; U.S. DOE [DE-AC02-06CH11357]; National Science
   Foundation [DMR-1305101, OCI-1053575]; Department of Energy, Office of
   Basic Energy Sciences, Division of Materials Science and Engineering
   [DE-FG02-08ER46519]
FX This work is supported by the University of California, San Diego's
   Chancellor's Interdisciplinary Collaboratories Award. 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. The theoretical and computational analyses were
   supported by the National Science Foundation (Award Number DMR-1305101
   to F.P.) and used resources of the Extreme Science and Engineering
   Discovery Environment (XSEDE), which is supported by the National
   Science Foundation Grant Number OCI-1053575 (Allocation TG-CHE110009 to
   F.P.). MOF synthesis was also supported by a grant from the Department
   of Energy, Office of Basic Energy Sciences, Division of Materials
   Science and Engineering under Award no. DE-FG02-08ER46519 (S.M.C.). The
   authors would also like to thank Prof Eric Fullerton at UCSD for the
   access to magnetic susceptibility measurements.
NR 34
TC 13
Z9 13
U1 32
U2 206
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 8
BP 4738
EP 4744
DI 10.1039/c4ta06694d
PG 7
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CB5LE
UT WOS:000349667700075
ER

PT J
AU Caskey, CM
   Seabold, JA
   Stevanovic, V
   Ma, M
   Smith, WA
   Ginley, DS
   Neale, NR
   Richards, RM
   Lany, S
   Zakutayev, A
AF Caskey, Christopher M.
   Seabold, Jason A.
   Stevanovic, Vladan
   Ma, Ming
   Smith, Wilson A.
   Ginley, David S.
   Neale, Nathan R.
   Richards, Ryan M.
   Lany, Stephan
   Zakutayev, Andriy
TI Semiconducting properties of spinel tin nitride and other IV3N4
   polymorphs
SO JOURNAL OF MATERIALS CHEMISTRY C
LA English
DT Article
ID CHEMICAL-VAPOR-DEPOSITION; THIN-FILMS; INORGANIC MATERIALS; PRESSURE;
   SPECTROSCOPY; TEMPERATURE; STABILITY; SILICON; SOLIDS; GROWTH
AB Tin nitride, Sn3N4, is a semiconductor composed of common elements with a band gap in the visible range, making it a candidate for optical and electronic applications. In this work, the semiconducting properties of tin nitride are explored by thin-film experiments and first-principles theory to evaluate the prospects of this material for optoelectronic applications. Calculations of related group IV nitride polymorphs provide additional insight into the properties and challenges associated with this class of semiconductors. Experimentally, in Sn3N4 polycrystalline thin films the electron concentration was found to be 10(18) cm(-3) with Hall mobility of similar to 1 cm(2) V-1 s(-1) and a minority carrier (holes) diffusion length of 50-100 nm. The optical absorption onset was determined at 1.6 eV and an ionization potential was measured at 5.9-6.0 eV. From theory, a direct band gap of 1.54 eV was determined with weak dipole-forbidden lowest energy transitions and the ionization potential was determined to be 6.5 eV, both in reasonable agreement with the experiments. Calculations also predict an exceptionally small electron effective mass (0.18 m(0)) and a large hole effective mass (12.9 m(0)), which may be in part responsible for the short hole diffusion length. To elucidate the origin of the heavy holes in Sn3N4, elemental and crystallographic trends in electronic structure and thermochemical properties are calculated in the IV3N4 polymorphs. It was found that hole effective masses generally increase down the period and are structure-dependent, while electron effective masses decrease down the period and show no strong structural trends. These results suggest that changing composition in the group-IV nitride alloys will have a large impact on the fundamental semiconductor properties such as carrier effective masses, and provide other insight into the materials chemistry of Sn3N4 and the IV3N4 family.
C1 [Caskey, Christopher M.; Seabold, Jason A.; Stevanovic, Vladan; Ginley, David S.; Neale, Nathan R.; Richards, Ryan M.; Lany, Stephan; Zakutayev, Andriy] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Caskey, Christopher M.; Stevanovic, Vladan; Richards, Ryan M.] Colorado Sch Mines, Dept Chem & Geochem, Golden, CO 80401 USA.
   [Ma, Ming; Smith, Wilson A.] Delft Univ Technol, Dept Chem Engn Mat Energy Convers & Storage, NL-2628 BL Delft, Netherlands.
RP Caskey, CM (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA.
EM chris.caskey@nrel.gov; andriy.zakutayev@nrel.gov
RI Smith, Wilson/B-8626-2012; Richards, Ryan/B-3513-2008; 
OI Smith, Wilson/0000-0001-7757-5281; Zakutayev,
   Andriy/0000-0002-3054-5525; Lany, Stephan/0000-0002-8127-8885
FU US Department of Energy, Office of Science, Basic Energy Sciences
   [DE-AC36-08GO28308]; U.S. Department of Energy, Office of Science,
   Office of Basic Energy Sciences, Division of Chemical Sciences,
   Geosciences, and Biosciences [DE-AC36-08GO28308]
FX The authors would like to thank John Perkins, Lauryn Baranowski, Adam
   Welch, and Angela Fioretti for helpful discussions. This work is
   supported by the US Department of Energy, Office of Science, Basic
   Energy Sciences, under Contract no. DE-AC36-08GO28308 to NREL as a part
   of the DOE Energy Frontier Research Center "Center for Next Generation
   of Materials by Design: Incorporating Metastability." J.A.S. and N.R.N.
   were supported by the U.S. Department of Energy, Office of Science,
   Office of Basic Energy Sciences, Division of Chemical Sciences,
   Geosciences, and Biosciences under contract number DE-AC36-08GO28308.
NR 56
TC 8
Z9 8
U1 6
U2 44
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 6
BP 1389
EP 1396
DI 10.1039/c4tc02528h
PG 8
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CB1LA
UT WOS:000349387700028
ER

PT J
AU Paciorek, CJ
   Lipshitz, B
   Zhuo, W
   Prabhat
   Kaufman, CG
   Thomas, RC
AF Paciorek, Christopher J.
   Lipshitz, Benjamin
   Zhuo, Wei
   Prabhat
   Kaufman, Cari G.
   Thomas, Rollin C.
TI Parallelizing Gaussian Process Calculations in R
SO JOURNAL OF STATISTICAL SOFTWARE
LA English
DT Article
DE distributed computation; kriging; linear algebra
ID LARGE SPATIAL DATASETS; COMPUTER-MODELS; LINEAR ALGEBRA; DATA SETS;
   SYSTEMS
AB We consider parallel computation for Gaussian process calculations to overcome computational and memory constraints on the size of datasets that can be analyzed. Using a hybrid parallelization approach that uses both threading (shared memory) and message-passing (distributed memory), we implement the core linear algebra operations used in spatial statistics and Gaussian process regression in an R package called bigGP that relies on C and MPI. The approach divides the covariance matrix into blocks such that the computational load is balanced across processes while communication between processes is limited. The package provides an API enabling R programmers to implement Gaussian process-based methods by using the distributed linear algebra operations without any C or MPI coding. We illustrate the approach and software by analyzing an astrophysics dataset with n = 67; 275 observations.
C1 [Paciorek, Christopher J.; Kaufman, Cari G.] Univ Calif Berkeley, Dept Stat, Berkeley, CA 94720 USA.
   [Lipshitz, Benjamin] Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94720 USA.
   [Zhuo, Wei] Georgia Inst Technol, Coll Comp, Atlanta, GA 30332 USA.
   [Prabhat] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA.
   [Thomas, Rollin C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Cosmol Ctr, Berkeley, CA 94720 USA.
RP Paciorek, CJ (reprint author), Univ Calif Berkeley, Dept Stat, Berkeley, CA 94720 USA.
EM paciorek@alumni.cmu.edu; benjamin.lipshitz@gmail.com;
   wzhuo3@cc.gatech.edu; prabhat@lbl.gov; cgk@stat.berkeley.edu;
   rcthomas@lbl.gov
FU Office of Science, Office of Advanced Scientific Computing Research, of
   the U.S. Department of Energy [AC02-05CH11231]
FX This work is supported by the Director, Office of Science, Office of
   Advanced Scientific Computing Research, of the U.S. Department of Energy
   under Contract No. AC02-05CH11231. This research used resources of the
   National Energy Research Scientific Computing Center.
NR 43
TC 3
Z9 3
U1 1
U2 8
PU JOURNAL STATISTICAL SOFTWARE
PI LOS ANGELES
PA UCLA DEPT STATISTICS, 8130 MATH SCIENCES BLDG, BOX 951554, LOS ANGELES,
   CA 90095-1554 USA
SN 1548-7660
J9 J STAT SOFTW
JI J. Stat. Softw.
PD JAN
PY 2015
VL 63
IS 10
BP 1
EP 23
PG 23
WC Computer Science, Interdisciplinary Applications; Statistics &
   Probability
SC Computer Science; Mathematics
GA CB7YZ
UT WOS:000349846200001
ER

PT J
AU Wang, CJ
   Ohodnicki, PR
   Su, X
   Keller, M
   Brown, TD
   Baltrus, JP
AF Wang, Congjun
   Ohodnicki, Paul R., Jr.
   Su, Xin
   Keller, Murphy
   Brown, Thomas D.
   Baltrus, John P.
TI Novel silica surface charge density mediated control of the optical
   properties of embedded optically active materials and its application
   for fiber optic pH sensing at elevated temperatures
SO NANOSCALE
LA English
DT Article
ID INTRACELLULAR PH; CHEMICAL SENSORS; CARBON NANODOTS; GOLD NANORODS;
   QUANTUM DOTS; NANOPARTICLES; NANOSTRUCTURES; AGGREGATION; PARTICLES;
   GLASS
AB Silica and silica incorporated nanocomposite materials have been extensively studied for a wide range of applications. Here we demonstrate an intriguing optical effect of silica that, depending on the solution pH, amplifies or attenuates the optical absorption of a variety of embedded optically active materials with very distinct properties, such as plasmonic Au nanoparticles, non-plasmonic Pt nanoparticles, and the organic dye rhodamine B (not a pH indicator), coated on an optical fiber. Interestingly, the observed optical response to varying pH appears to follow the surface charge density of the silica matrix for all the three different optically active materials. To the best of our knowledge, this optical effect has not been previously reported and it appears universal in that it is likely that any optically active material can be incorporated into the silica matrix to respond to solution pH or surface charge density variations. A direct application of this effect is for optical pH sensing which has very attractive features that can enable minimally invasive, remote, real time and continuous distributed pH monitoring. Particularly, as demonstrated here, using highly stable metal nanoparticles embedded in an inorganic silica matrix can significantly improve the capability of pH sensing in extremely harsh environments which is of increasing importance for applications in unconventional oil and gas resource recovery, carbon sequestration, water quality monitoring, etc. Our approach opens a pathway towards possible future development of robust optical pH sensors for the most demanding environmental conditions. The newly discovered optical effect of silica also offers the potential for control of the optical properties of optically active materials for a range of other potential applications such as electrochromic devices.
C1 [Wang, Congjun; Ohodnicki, Paul R., Jr.; Su, Xin; Keller, Murphy; Brown, Thomas D.; Baltrus, John P.] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA.
   [Wang, Congjun] URS Corp, South Pk, PA 15129 USA.
   [Ohodnicki, Paul R., Jr.] Carnegie Mellon Univ, Dept Mat Sci & Engn, Pittsburgh, PA 15213 USA.
RP Wang, CJ (reprint author), US DOE, Natl Energy Technol Lab, 626 Cochrans Mill Rd, Pittsburgh, PA 15236 USA.
EM congjun.wang@netl.doe.gov
FU U.S. Department of Energy, Office of Fossil Energy, under the Office of
   Oil and Natural Gas; Strategic Center for Coal; United States Government
FX This work was supported by the U.S. Department of Energy, Office of
   Fossil Energy, under the Office of Oil and Natural Gas (Energy Policy
   Act of 2005, Section 999 Complementary Program Research) and the
   Strategic Center for Coal (Crosscutting Research Program). 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 of 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 6
U2 69
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 6
BP 2527
EP 2535
DI 10.1039/c4nr06232a
PG 9
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA CB2QH
UT WOS:000349472300044
PM 25572664
ER

PT J
AU Lipfert, F
   Holderer, O
   Frielinghaus, H
   Appavou, MS
   Do, C
   Ohl, M
   Richter, D
AF Lipfert, Frederik
   Holderer, Olaf
   Frielinghaus, Henrich
   Appavou, Marie-Sousai
   Do, Changwoo
   Ohl, Michael
   Richter, Dieter
TI Long wavelength undulations dominate dynamics in large surfactant
   membrane patches
SO NANOSCALE
LA English
DT Article
ID NEUTRON-SCATTERING DATA; SPIN-ECHO SPECTROMETER; BICONTINUOUS
   MICROEMULSION; PHASES; SNS
AB By exposing microemulsions to small (80 nm diameter) and large (500 nm) disk shaped clay particles we were able to show the presence of long wavelength undulations that only occur for large membrane patches. A combination of small angle neutron scattering (SANS) and neutron spin echo (NSE) experiments have been applied to study microemulsions. These, consisting of D2O, d-decane and the surfactant C10E4, were used in connection with Laponite (small) and Nanofil (large) clay. To our knowledge our experiments show for the first time that the clay platelets induce lamellar ordering adjacent to the clay discs in the otherwise bicontinuous microemulsion. This is due to the fact that in purely structural investigations, radial averaging smears out the signature of the lamellar phase. For thermodynamically fluctuating membranes near interfaces the theory of Seifert predicts a cross-over of the dispersion relationship from k(2) to a k(3)-dependence. With the correlation length of the membrane patches being confined by the dimension of the clay platelets we were able to show that this in fact takes place but is only present for the larger Nanofil particles.
C1 [Lipfert, Frederik; Richter, Dieter] Forschungszentrum Julich, Julich Ctr Neutron Sci JCNS 1, D-52425 Julich, Germany.
   [Lipfert, Frederik; Richter, Dieter] Forschungszentrum Julich, Inst Complex Syst ICS 1, D-52425 Julich, Germany.
   [Holderer, Olaf; Frielinghaus, Henrich; Appavou, Marie-Sousai; Richter, Dieter] Forschungszentrum Julich, Julich Ctr Neutron Sci JCNS, D-85747 Garching, Germany.
   [Do, Changwoo] Oak Ridge Natl Lab, Neutron Sci Directorate, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA.
   [Ohl, Michael] Oak Ridge Natl Lab, Spallat Neutron Source, Julich Ctr Neutron Sci, Oak Ridge, TN 37831 USA.
RP Frielinghaus, H (reprint author), Forschungszentrum Julich, Julich Ctr Neutron Sci JCNS, Lichtenbergstr 1, D-85747 Garching, Germany.
EM h.frielinghaus@fz-juelich.de
RI Frielinghaus, Henrich/K-6017-2013; Richter, Dieter/H-3701-2013; Do,
   Changwoo/A-9670-2011; 
OI Frielinghaus, Henrich/0000-0002-8812-8783; Richter,
   Dieter/0000-0003-0719-8470; Do, Changwoo/0000-0001-8358-8417; Holderer,
   Olaf/0000-0001-6746-7965
FU Scientific User Facilities Division, Office of Basic Energy Sciences,
   U.S. Department of Energy
FX This research at ORNL's Spallation Neutron Source was sponsored by the
   Scientific User Facilities Division, Office of Basic Energy Sciences,
   U.S. Department of Energy.
NR 33
TC 0
Z9 0
U1 3
U2 15
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 6
BP 2578
EP 2586
DI 10.1039/c4nr06278g
PG 9
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA CB2QH
UT WOS:000349472300050
PM 25579866
ER

PT J
AU Utterback, JK
   Wilker, MB
   Brown, KA
   King, PW
   Eaves, JD
   Dukovic, G
AF Utterback, James K.
   Wilker, Molly B.
   Brown, Katherine A.
   King, Paul W.
   Eaves, Joel D.
   Dukovic, Gordana
TI Competition between electron transfer, trapping, and recombination in
   CdS nanorod-hydrogenase complexes
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID RELAXATION DYNAMICS; CHARGE SEPARATION; TRANSFER KINETICS;
   ENERGY-TRANSFER; QUANTUM DOTS; NANOCRYSTALS; REDUCTION
AB Electron transfer from photoexcited CdS nanorods to [FeFe]-hydrogenase is a critical step in photochemical H-2 production by CdS-hydrogenase complexes. By accounting for the distributions in the numbers of electron traps and enzymes adsorbed, we determine rate constants and quantum efficiencies for electron transfer from transient absorption measurements.
C1 [Utterback, James K.; Wilker, Molly B.; Eaves, Joel D.; Dukovic, Gordana] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA.
   [Brown, Katherine A.; King, Paul W.] Natl Renewable Energy Lab, Biosci Ctr, Golden, CO 80401 USA.
RP Dukovic, G (reprint author), Univ Colorado, Dept Chem & Biochem, Campus Box 215, Boulder, CO 80309 USA.
EM gordana.dukovic@colorado.edu
RI King, Paul/D-9979-2011
OI King, Paul/0000-0001-5039-654X
FU NSF CAREER Award [CHE-1151151]; U.S. Department of Energy, Office of
   Basic Energy Sciences, Division of Materials Sciences and Engineering
   [DE-SC0010334]; U.S. Department of Energy, Office of Science, Basic
   Energy Sciences, Division of Chemical Sciences, Geosciences, and
   Biosciences; U.S. Department of Energy [DE-AC36-08-GO28308]; National
   Renewable Energy Laboratory for CaI purification, and biochemical
   studies
FX CdS NR synthesis was supported by the NSF CAREER Award no. CHE-1151151
   (M. B. W. and G. D.). TA measurements and kinetic modeling were
   supported by U.S. Department of Energy, Office of Basic Energy Sciences,
   Division of Materials Sciences and Engineering under Award DE-SC0010334
   (J.K.U., M. B. W., G. D.). K. A. B. and P. W. K. gratefully acknowledge
   funding support from the U.S. Department of Energy, Office of Science,
   Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and
   Biosciences; and support of the U.S. Department of Energy under Contract
   No. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory for
   CaI purification, and biochemical studies.
NR 29
TC 8
Z9 8
U1 5
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 8
BP 5538
EP 5542
DI 10.1039/c4cp05993j
PG 5
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CB5WA
UT WOS:000349697200002
PM 25623885
ER

PT J
AU Fu, Q
   Wang, WH
   Yang, L
   Huang, J
   Zhang, JY
   Xiang, B
AF Fu, Qi
   Wang, Wenhui
   Yang, Lei
   Huang, Jian
   Zhang, Jingyu
   Xiang, Bin
TI Controllable synthesis of high quality monolayer WS2 on a SiO2/Si
   substrate by chemical vapor deposition
SO RSC ADVANCES
LA English
DT Article
ID METAL DICHALCOGENIDE NANOSHEETS; MOLYBDENUM-DISULFIDE; LARGE-AREA;
   RAMAN-SPECTROSCOPY; GRAIN-BOUNDARY; ATOMIC LAYERS; MOS2; GRAPHENE;
   GROWTH; EVOLUTION
AB Tungsten disulfide (WS2), with its transformation from indirect to direct band transitions when scaled down to a monolayer, exhibits great potential for future micro-device applications. In this work, we report a controllable route for monolayer WS2 synthesis. The high-quality of as-grown monolayer WS2 was confirmed by optical microscopy, atomic force microscopy (AFM), high resolution scanning transmission electron microscopy (HRSTEM), Raman spectroscopy, and photoluminescence (PL). The impact of growth parameters (including gas flow rate and reaction temperature) on the morphology of the WS2 domain was investigated. A growth mechanism is proposed based on the experimental analysis. Our results also provide some general guidelines for other two dimensional (2D) monolayer syntheses of transition metal dichalcogenides (TMD).
C1 [Fu, Qi; Wang, Wenhui; Yang, Lei; Huang, Jian; Xiang, Bin] Univ Sci & Technol China, Dept Mat Sci & Engn, CAS Key Lab Mat Energy Convers, Hefei 230026, Anhui, Peoples R China.
   [Xiang, Bin] Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China.
   [Zhang, Jingyu] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
RP Xiang, B (reprint author), Univ Sci & Technol China, Dept Mat Sci & Engn, CAS Key Lab Mat Energy Convers, Hefei 230026, Anhui, Peoples R China.
EM binxiang@ustc.edu.cn
RI Xiang, Bin/C-9192-2012; Foundry, Molecular/G-9968-2014
FU National Natural Science Foundation of China (NSFC) [21373196];
   Recruitment Program of Global Experts; Fundamental Research Funds for
   the Central Universities [WK2060140014, WK2340000050]
FX This work was supported by National Natural Science Foundation of China
   (NSFC) (21373196), the Recruitment Program of Global Experts, the
   Fundamental Research Funds for the Central Universities (WK2060140014,
   WK2340000050).
NR 39
TC 7
Z9 8
U1 5
U2 92
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 21
BP 15795
EP 15799
DI 10.1039/c5ra00210a
PG 5
WC Chemistry, Multidisciplinary
SC Chemistry
GA CB3JS
UT WOS:000349524700006
ER

PT J
AU Stappert, K
   Mudring, AV
AF Stappert, K.
   Mudring, A. -V.
TI Triazolium based ionic liquid crystals: effect of asymmetric
   substitution
SO RSC ADVANCES
LA English
DT Article
ID PHOSPHONIUM SALTS; THERMAL-BEHAVIOR; SOLVENTS; NANOPARTICLES;
   LUMINESCENT; SYSTEMS; ROUTE; SHAPE
AB A new series of ten different asymmetrical 1-dodecyl-3-alkyl-triazolium bromides, [C12CnTr][Br], has been synthesized and their mesomorphic behavior studied by DSC (differential scanning calorimetry), POM (polarizing optical microscopy) and SAXS (small angle X-ray scattering). The influence of the chain length of the triazolium salts is investigated to explore the effect of asymmetric substitution on the phase behaviour of these compounds. For that reason, the length of one alkyl chain was varied from 14 to 1 carbon atoms (n = 14, 12, 10, 8-4, 2, 1) while the other alkyl chain was kept at 12 carbon. Single crystal X-ray structure analysis of compounds [C12C12Tr][Br] and [C12C5Tr][Br] reveal that the cations adopt a U-shaped conformation with head-to-head arranged triazolium cores. In contrast, for [C12C1Tr][Br], a rod like shape of the cation with interdigitated alkyl chains is found. All investigated compounds are thermotropic liquid crystals. Higher ordered smectic phases, smectic C as well as smectic A phases were found depending on the chain length of the cation. Overall the clearing point temperature decreases with decreasing chain length with exception for the n-dodecyl-3-alkyltrizoliumbromides with the two shortest alkyl chains, [C12C2Tr][Br] and [C12C1Tr][Br], which present higher clearing temperatures (86 and 156 degrees C) and are structurally distinctly different.
C1 [Stappert, K.; Mudring, A. -V.] Ruhr Univ Bochum, Fak Chem & Biochem, D-44780 Bochum, Germany.
   [Mudring, A. -V.] Iowa State Univ, Ames, IA USA.
   [Mudring, A. -V.] Ames Lab, Crit Mat Inst, Ames, IA USA.
RP Mudring, AV (reprint author), Ruhr Univ Bochum, Fak Chem & Biochem, D-44780 Bochum, Germany.
EM mudring@iastate.edu
FU German Science Foundation DFG through the DFG Cluster of Excellence
   RESOLV [EXC 1069]; DESY (Deutsches Elektronensynchrotron) [I-20100011];
   Iowa State University; Critical Materials Institute, an Energy
   Innovation Hub - U.S. Department of Energy, Office of Energy Efficiency
   and Renewable Energy, Advanced Manufacturing Office
FX This work was supported in part by the German Science Foundation DFG
   through the DFG Cluster of Excellence RESOLV (EXC 1069), DESY (Deutsches
   Elektronensynchrotron proposal no. I-20100011), Iowa State University
   and the Critical Materials Institute, an Energy Innovation Hub funded by
   the U.S. Department of Energy, Office of Energy Efficiency and Renewable
   Energy, Advanced Manufacturing Office. We thank Dr Sergio Funari and Dr
   Jan Perlich for support during the SAXS measurements.
NR 63
TC 4
Z9 4
U1 3
U2 23
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 22
BP 16886
EP 16896
DI 10.1039/c4ra14961k
PG 11
WC Chemistry, Multidisciplinary
SC Chemistry
GA CB3VH
UT WOS:000349556700037
ER

PT J
AU Hoffmann, KQ
   Perry, SL
   Leon, L
   Priftis, D
   Tirrell, M
   de Pablo, JJ
AF Hoffmann, K. Q.
   Perry, S. L.
   Leon, L.
   Priftis, D.
   Tirrell, M.
   de Pablo, J. J.
TI A molecular view of the role of chirality in charge-driven polypeptide
   complexation
SO SOFT MATTER
LA English
DT Article
ID SECONDARY STRUCTURE; REPLICA EXCHANGE; FORCE-FIELD; MONTE-CARLO;
   COACERVATION; SIMULATIONS; SYSTEMS; DYNAMICS; MODEL; POLYSACCHARIDES
AB Polyelectrolyte molecules of opposite charge are known to form stable complexes in solution. Depending on the system conditions, such complexes can be solid or liquid. The latter are known as complex coacervates, and they appear as a second liquid phase in equilibrium with a polymer-dilute aqueous phase. This work considers the complexation between poly(glutamic acid) and poly(lysine), which is of particular interest because it enables examination of the role of chirality in ionic complexation, without changes to the overall chemical composition. Systematic atomic-level simulations are carried out for chains of poly(glutamic acid) and poly(lysine) with varying combinations of chirality along the backbone. Achiral chains form unstructured complexes. In contrast, homochiral chains lead to formation of stable beta-sheets between molecules of opposite charge, and experiments indicate that beta-sheet formation is correlated with the formation of solid precipitates. Changes in chirality along the peptide backbone are found to cause "kinks" in the beta-sheets. These are energetically unfavorable and result in irregular structures that are more difficult to pack together. Taken together, these results provide new insights that may be of use for the development of simple yet strong bioinspired materials consisting of beta-rich domains and amorphous regions.
C1 [Hoffmann, K. Q.; Perry, S. L.; Leon, L.; Priftis, D.; Tirrell, M.; de Pablo, J. J.] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA.
   [Perry, S. L.] Univ Massachusetts, Dept Chem Engn, Amherst, MA 01003 USA.
   [Leon, L.; Tirrell, M.; de Pablo, J. J.] Argonne Natl Lab, Inst Mol Engn, Argonne, IL 70439 USA.
RP de Pablo, JJ (reprint author), Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA.
EM depablo@uchicago.edu
OI Perry, Sarah/0000-0003-2301-6710
FU National Institute of Standards and Technology (NIST) through the Center
   for Hierarchical Materials Design (CHIMAD); Department of Energy, Basic
   Energy Sciences, Materials Sciences and Engineering Division
FX The authors are grateful to Jian Qin and Jon Whitmer for helpful
   discussions. The simulations of polypeptide secondary structure
   presented here were supported by the National Institute of Standards and
   Technology (NIST) through the Center for Hierarchical Materials Design
   (CHIMAD). The experiments discussed here were carried out with support
   from the Department of Energy, Basic Energy Sciences, Materials Sciences
   and Engineering Division.
NR 54
TC 7
Z9 7
U1 11
U2 62
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 8
BP 1525
EP 1538
DI 10.1039/c4sm02336f
PG 14
WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics,
   Multidisciplinary; Polymer Science
SC Chemistry; Materials Science; Physics; Polymer Science
GA CB6RW
UT WOS:000349755300008
PM 25589156
ER

PT J
AU Cordes, NL
   Seshadri, S
   Havrilla, GJ
   Yuan, XL
   Feser, M
   Patterson, BM
AF Cordes, Nikolaus L.
   Seshadri, Srivatsan
   Havrilla, George J.
   Yuan, Xiaoli
   Feser, Michael
   Patterson, Brian M.
TI Three dimensional subsurface elemental identification of minerals using
   confocal micro-X-ray fluorescence and micro-X-ray computed tomography
SO SPECTROCHIMICA ACTA PART B-ATOMIC SPECTROSCOPY
LA English
DT Article
DE Confocal micro-X-ray fluorescence; Micro-X-ray computed tomography;
   Subsurface particle analysis
ID PLASMA-MASS SPECTROMETRY; 3 DIMENSIONS; ICP-MS; SPECTROSCOPY; OBJECTS;
   MICROTOMOGRAPHY; QUANTIFICATION; SYSTEMS; COPPER; LAYERS
AB Current non-destructive elemental characterization methods, such as scanning electron microscopy-based energy dispersive spectroscopy (SEM-EDS) and micro-X-ray fluorescence spectroscopy (MXRF), are limited to either elemental identification at the surface (SEM-EDS) or suffer from an inability to discriminate between surface or depth information (MXRF). Thus, a non-destructive elemental characterization of individual embedded particles beneath the surface is impossible with either of these techniques. This limitation can be overcome by using laboratory-based 3D confocal micro-X-ray fluorescence spectroscopy (confocal MXRF). This technique utilizes focusing optics on the X-ray source and detector which allows for spatial discrimination in all three dimensions. However, the voxel-by-voxel serial acquisition of a 3D elemental scan can be very time-intensive (similar to 1 to 4 weeks) if it is necessary to locate individual embedded particles of interest. As an example, if each point takes a 5 s measurement time, a small volume of 50 x 50 x 50 pixels leads to an acquisition time of approximately 174 h, not including sample stage movement time. Initially screening the samples for particles of interest using micro-X-ray computed tomography (micro-CT) can significantly reduce the time required to spatially locate these particles. Once located, these individual particles can be elementally characterized with confocal MXRF. Herein, we report the elemental identification of high atomic number surface and subsurface particles embedded in a mineralogical matrix by coupling micro-CT and confocal MXRF. Synergistically, these two X-ray based techniques first rapidly locate and then elementally identify individual subsurface particles. Published by Elsevier B.V.
C1 [Cordes, Nikolaus L.; Patterson, Brian M.] Los Alamos Natl Lab, Div Mat Sci & Technol, Polymers & Coatings Grp, Los Alamos, NM 87545 USA.
   [Seshadri, Srivatsan; Feser, Michael] Carl Zeiss Xray Microscopy Inc, Pleasanton, CA 94588 USA.
   [Havrilla, George J.] Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87545 USA.
   [Yuan, Xiaoli] Univ Queensland, Julius Kruttschnitt Mineral Res Ctr, Brisbane, Qld 4068, Australia.
RP Cordes, NL (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, Polymers & Coatings Grp, Los Alamos, NM 87545 USA.
EM ncordes@lanl.gov; srivatsan.seshadri@zeiss.com
OI Havrilla, George/0000-0003-2052-7152; Cordes,
   Nikolaus/0000-0003-3367-5592; Patterson, Brian/0000-0001-9244-7376
FU National Science Foundation [NSF IIP 1248744]; Los Alamos National
   Security LLC [DE-AC52-06NA25396]
FX This work was partially funded by the National Science Foundation (SS &
   MF), under the award number NSF IIP 1248744. Los Alamos National
   Laboratory is operated by Los Alamos National Security LLC under
   contract number DE-AC52-06NA25396 for the US Department of Energy.
NR 26
TC 5
Z9 6
U1 2
U2 22
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 0584-8547
J9 SPECTROCHIM ACTA B
JI Spectroc. Acta Pt. B-Atom. Spectr.
PD JAN-FEB
PY 2015
VL 103
BP 144
EP 154
DI 10.1016/j.sab.2014.12.006
PG 11
WC Spectroscopy
SC Spectroscopy
GA CB4BW
UT WOS:000349574200020
ER

PT J
AU Nag, A
   Zhang, H
   Janke, E
   Talapin, DV
AF Nag, Angshuman
   Zhang, Hao
   Janke, Eric
   Talapin, Dmitri V.
TI Inorganic Surface Ligands for Colloidal Nanomaterials
SO ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH
   IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
LA English
DT Article
DE Inorganic Ligands; Nanocrystals; Surface Chemistry; Semiconductors;
   Electron Transport
ID PBSE NANOCRYSTAL SOLIDS; SEMICONDUCTOR NANOCRYSTALS; SOLAR-CELLS;
   ELECTRICAL-TRANSPORT; SOLUBLE PRECURSORS; CHARGE-TRANSPORT; CAPPING
   LIGANDS; LOW-VOLTAGE; THIN-FILMS; METAL-IONS
AB Since the discovery of metal chalcogenide complexes (MCCs) as capping ligands for colloidal nanocrystals (NCs) in 2009, the chemistry of inorganic ligands for NCs has provided a new paradigm for surface design of nanomaterials. Various inorganic anions including MCCs, metal-free chalcogenides, oxoanions/oxometallates, and halides/pseudohalides/halometallates have been employed to replace the original long-chain organic ligands on NCs. This ligand exchange can also be achieved through a two-step route using ligands stripping agents like HBF4. This review outlines recent advances in inorganically-capped colloidal NCs and details the ligand exchange process for NCs using MCCs and metal-free chalcogenides. The binding affinities of ligands to NC surface have been rationalized in terms of Pearson's hard and soft acids and bases (HSAB) principle. We also demonstrate that inorganic ligands broaden the functionality of NCs by tailoring their electro-optical properties or generating new inorganic phases through chemical reactions between nanomaterials and their surface ligands. Especially promising are the electronic, optoelectronic, and thermoelectric applications of solution-processed, inorganically-capped colloidal NCs, which substantially outperform their organically-capped couterparts.
C1 [Nag, Angshuman; Zhang, Hao; Janke, Eric; Talapin, Dmitri V.] Univ Chicago, Dept Chem, Chicago, IL 60637 USA.
   [Nag, Angshuman; Zhang, Hao; Janke, Eric; Talapin, Dmitri V.] Univ Chicago, James Franck Inst, Chicago, IL 60637 USA.
   [Talapin, Dmitri V.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA.
   [Nag, Angshuman] Indian Inst Sci Educ & Res, Dept Chem, Pune 411008, Maharashtra, India.
RP Talapin, DV (reprint author), Univ Chicago, Dept Chem, 5735 S Ellis Ave, Chicago, IL 60637 USA.
EM dvtalapin@uchicago.edu
FU II-VI Foundation; DOE SunShot program [DE-EE0005312]; US Department of
   Energy [DE-AC02-06CH11357]; Science and Engineering Research Board
   (SERB) Govt. of India [SR/S2/RJN-61/2012]
FX D. V. T. thanks Prof. Dr. Horst Weller for providing intellectual
   leadership and creative environment in the Weller group. We also thank
   all the co-authors of the publications discussed in this review, their
   names appear in the references. We thank the II-VI Foundation and DOE
   SunShot program Award Number DE-EE0005312 for financial support. D. V.
   T. also thanks the Keck Foundation. The work at the Center for Nanoscale
   Materials (ANL) was supported by the US Department of Energy under
   Contract No. DE-AC02-06CH11357. A. N. acknowledges Science and
   Engineering Research Board (SERB) Govt. of India for Ramanujan
   Fellowship (SR/S2/RJN-61/2012)
NR 75
TC 8
Z9 8
U1 10
U2 74
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 1-2
SI SI
BP 85
EP 107
DI 10.1515/zpch-2014-0604
PG 23
WC Chemistry, Physical
SC Chemistry
GA CB7MW
UT WOS:000349812500004
ER

PT J
AU Rad, B
   Haxton, TK
   Shon, A
   Shin, SH
   Whitelam, S
   Ajo-Franklin, CM
AF Rad, Behzad
   Haxton, Thomas K.
   Shon, Albert
   Shin, Seong-Ho
   Whitelam, Stephen
   Ajo-Franklin, Caroline M.
TI Ion-Specific Control of the Self-Assembly Dynamics of a Nanostructured
   Protein Lattice
SO ACS NANO
LA English
DT Article
DE protein interactions; biomaterials; nanostructures; self-assembly
   dynamics; Ca2+ binding
ID S-LAYER PROTEINS; BACILLUS-SPHAERICUS CCM-2177; SCATTERING; SBPA;
   CRYSTALS; BACTERIA; DESIGN; SYSTEM; FASTER; GROWTH
AB Self-assembling proteins offer a potential means of creating nanostructures with complex structure and function. However, using self-assembly to create nanostructures with long-range order whose size is tunable is challenging, because the kinetics and thermodynamics of protein interactions depend sensitively on solution conditions. Here we systematically investigate the impact of varying solution conditions on the self-assembly of SbpA, a surface-layer protein from Lysinibacillus sphaericus that forms two-dimensional nanosheets. Using high-throughput light scattering measurements, we mapped out diagrams that reveal the relative yield of self-assembly of nanosheets over a wide range of concentrations of SbpA and Ca2+. These diagrams revealed a localized region of optimum yield of nanosheets at intermediate Ca2+ concentration. Replacement of Mg2+ or Ba2+ for Ca2+ indicates that Ca2+ acts both as a specific ion that is required to induce self-assembly and as a general divalent cation. In addition, we use competitive titration experiments to find that 5 Ca2+ bind to SbpA with an affinity of 67.1 +/- 0.3 mu M. Finally, we show via modeling that nanosheet assembly occurs by growth from a negligibly small critical nucleus. We also chart the dynamics of nanosheet size over a variety of conditions. Our results demonstrate control of the dynamics and size of the self-assembly of a nanostructured lattice, the constituents of which are one of a class of building blocks able to form novel hybrid nanomaterials.
C1 [Rad, Behzad; Haxton, Thomas K.; Shon, Albert; Shin, Seong-Ho; Whitelam, Stephen; Ajo-Franklin, Caroline M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
   [Ajo-Franklin, Caroline M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
   [Ajo-Franklin, Caroline M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Synthet Biol Inst, Berkeley, CA 94720 USA.
   [Shin, Seong-Ho] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
   [Shon, Albert] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA.
RP Ajo-Franklin, CM (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
EM cajo-franklin@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]; DOE Office of Biological and
   Environmental Research; National Institute of Health Project MINOS
   [R01GM105404]
FX We thank J.J. De Yoreo and R. Tscheliessnig for helpful discussions.
   Work performed 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. SAXS was conducted at the
   Advanced Light Source (ALS), a national user facility operated by
   Lawrence Berkeley National Laboratory on behalf of the Department of
   Energy, Office of Basic Energy Sciences, through the Integrated
   Diffraction Analysis Technologies (IDAT) program, supported by DOE
   Office of Biological and Environmental Research. Additional support
   comes from the National Institute of Health Project MINOS (R01GM105404).
NR 47
TC 8
Z9 8
U1 3
U2 26
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1936-0851
EI 1936-086X
J9 ACS NANO
JI ACS Nano
PD JAN
PY 2015
VL 9
IS 1
BP 180
EP 190
DI 10.1021/nn502992x
PG 11
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary
SC Chemistry; Science & Technology - Other Topics; Materials Science
GA CA0PJ
UT WOS:000348619000020
PM 25494454
ER

PT J
AU Lin, Q
   Makarov, NS
   Koh, WK
   Velizhanin, KA
   Cirloganu, CM
   Luo, HM
   Klimov, VI
   Pietryga, JM
AF Lin, Qianglu
   Makarov, Nikolay S.
   Koh, Weon-kyu
   Velizhanin, Kirill A.
   Cirloganu, Claudiu M.
   Luo, Hongmei
   Klimov, Victor I.
   Pietryga, Jeffrey M.
TI Design and Synthesis of Heterostructured Quantum Dots with Dual Emission
   in the Visible and Infrared
SO ACS NANO
LA English
DT Article
DE quantum dots; core/shell nanocrystal; dual emission; cation exchange;
   vacancy formation; effective-mass model
ID INVERTED CORE/SHELL NANOCRYSTALS; CORE-SHELL NANOCRYSTALS; SEMICONDUCTOR
   NANOCRYSTALS; AUGER RECOMBINATION; VACANCY FORMATION; HOLE DYNAMICS;
   LUMINESCENCE; SUPPRESSION; ENTHALPIES; BLINKING
AB The unique optical properties exhibited by visible emitting core/shell quantum dots with especially thick shells are the focus of widespread study, but have yet to be realized in infrared (IR)-active nanostructures. We apply an effective-mass model to identify PbSe/CdSe core/shell quantum dots as a promising system for achieving this goal. We then synthesize colloidal PbSe/CdSe quantum dots with shell thicknesses of up to 4 nm that exhibit unusually slow hole intraband relaxation from shell to core states, as evidenced by the emergence of dual emission, i.e., IR photoluminescence from the PbSe core observed simultaneously with visible emission from the CdSe shell. In addition to the large shell thickness, the development of slowed intraband relaxation is facilitated by the existence of a sharp core-shell interface without discernible alloying. Growth of thick shells without interfacial alloying or incidental formation of homogeneous CdSe nanocrystals was accomplished using insights attained via a systematic study of the dynamics of the cation-exchange synthesis of both PbSe/CdSe and the related system PbS/CdS. Finally, we show that the efficiency of the visible photoluminescence can be greatly enhanced by inorganic passivation.
C1 [Lin, Qianglu; Makarov, Nikolay S.; Koh, Weon-kyu; Velizhanin, Kirill A.; Cirloganu, Claudiu M.; Klimov, Victor I.; Pietryga, Jeffrey M.] Los Alamos Natl Lab, Ctr Adv Solar Photophys, Los Alamos, NM 87545 USA.
   [Lin, Qianglu; Luo, Hongmei] New Mexico State Univ, Dept Chem & Mat Engn, Las Cruces, NM 88003 USA.
RP Pietryga, JM (reprint author), Los Alamos Natl Lab, Ctr Adv Solar Photophys, POB 1663, Los Alamos, NM 87545 USA.
EM pietryga@lanl.gov
RI Velizhanin, Kirill/C-4835-2008; Koh, Weon-kyu/G-8623-2013; 
OI Koh, Weon-kyu/0000-0002-6913-4184; Klimov, Victor/0000-0003-1158-3179
FU Center for Advanced Solar Photophysics (CASP), an Energy Frontier
   Research Center - U.S. Department of Energy, Office of Science, Office
   of Basic Energy Sciences; LANL; New Mexico Consortium; Los Alamos
   National Laboratory
FX W.-k.K., K.A.V., C.M.C., V.I.K., and J.M.P. acknowledge the support of
   the Center for Advanced Solar Photophysics (CASP), an Energy Frontier
   Research Center funded by the U.S. Department of Energy, Office of
   Science, Office of Basic Energy Sciences. N.S.M. is a CASP member
   supported by LANL Director's Postdoctoral Fellowship. Q.L. and H.L. are
   CASP affiliates supported by the New Mexico Consortium and Los Alamos
   National Laboratory.
NR 50
TC 19
Z9 19
U1 12
U2 87
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1936-0851
EI 1936-086X
J9 ACS NANO
JI ACS Nano
PD JAN
PY 2015
VL 9
IS 1
BP 539
EP 547
DI 10.1021/nn505793y
PG 9
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary
SC Chemistry; Science & Technology - Other Topics; Materials Science
GA CA0PJ
UT WOS:000348619000057
PM 25427007
ER

PT J
AU Ievlev, AV
   Alikin, DO
   Morozovska, AN
   Varenyk, OV
   Eliseev, EA
   Kholkin, AL
   Shur, VY
   Kalinin, SV
AF Ievlev, Anton V.
   Alikin, Denis O.
   Morozovska, Anna N.
   Varenyk, Olexander V.
   Eliseev, Eugene A.
   Kholkin, Andrei L.
   Shur, Vladimir Ya.
   Kalinin, Sergei V.
TI Symmetry Breaking and Electrical Frustration during Tip-Induced
   Polarization Switching in the Nonpolar Cut of Lithium Niobate Single
   Crystals
SO ACS NANO
LA English
DT Article
DE ferroelectric; domain structure; polarization switching; scanning probe
   microscopy; lithium niobate; symmetry breaking
ID FERROELECTRIC DOMAIN; STOICHIOMETRIC LITAO3; MICROSCOPY; SURFACE;
   LINBO3; KINETICS
AB Polarization switching in ferroelectric materials is governed by a delicate interplay between bulk polarization dynamics and screening processes at surfaces and domain walls. Here we explore the mechanism of tip-induced polarization switching at nonpolar cuts of uniaxial ferroelectrics. In this case, the in-plane component of the polarization vector switches, allowing for detailed observations of the resultant domain morphologies. We observe a surprising variability of resultant domain morphologies stemming from a fundamental instability of the formed charged domain wall and associated electric frustration. In particular, we demonstrate that controlling the vertical tip position allows the polarity of the switching to be controlled. This represents a very unusual form of symmetry breaking where mechanical motion in the vertical direction controls the lateral domain growth. The implication of these studies for ferroelectric devices and domain wall electronics are discussed.
C1 [Ievlev, Anton V.; Kalinin, Sergei V.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
   [Ievlev, Anton V.; Kalinin, Sergei V.] Oak Ridge Natl Lab, Inst Funct Imaging Mat, Oak Ridge, TN 37831 USA.
   [Alikin, Denis O.; Kholkin, Andrei L.; Shur, Vladimir Ya.] Ural Fed Univ, Inst Nat Sci, Ekaterinburg 620000, Russia.
   [Morozovska, Anna N.] Natl Acad Sci Ukraine, Inst Phys, UA-03028 Kiev, Ukraine.
   [Varenyk, Olexander V.] Taras Shevchenko Kyiv Natl Univ, UA-03022 Kiev, Ukraine.
   [Eliseev, Eugene A.] Natl Acad Sci Ukraine, Inst Problems Mat Sci, UA-03142 Kiev, Ukraine.
   [Kholkin, Andrei L.] Univ Aveiro, Ctr Res Ceram & Composite Mat CICECO, P-3810193 Aveiro, Portugal.
   [Kholkin, Andrei L.] Univ Aveiro, Dept Mat & Ceram Engn, P-3810193 Aveiro, Portugal.
RP Ievlev, AV (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA.
EM ievlevav@ornl.gov
RI Kholkin, Andrei/G-5834-2010; Kalinin, Sergei/I-9096-2012; Ievlev,
   Anton/H-3678-2012; Alikin, Denis/K-7914-2015
OI Kholkin, Andrei/0000-0003-3432-7610; Kalinin,
   Sergei/0000-0001-5354-6152; Ievlev, Anton/0000-0003-3645-0508; Alikin,
   Denis/0000-0001-9330-7463
FU Ministry of Education and Science of the Russian Federation
   [14.594.21.0011]; RFBR [13-02-01391-a, 14-02-90447-Ukr-a]; National
   Academy of Sciences of Ukraine [35-02-14]; Center for Nanophase
   Materials Sciences [CNMS 2013-293, CNMS 2014-270]; FCT
   [Pest-C/CTM/LA0011/2013]
FX A portion of this research (A.V.I, S.V.K) was conducted at the Center
   for Nanophase Materials Sciences, which is a DOE Office of Science User
   Facility. V.Y.S, A.L.K., and D.O.A. acknowledge CNMS user proposal, the
   Ministry of Education and Science of the Russian Federation (Contract
   No. 14.594.21.0011) and RFBR (Grant Nos. 13-02-01391-a and
   14-02-90447-Ukr-a). A.N.M., O.V.V., and E.A.E. acknowledge National
   Academy of Sciences of Ukraine (Grant No. 35-02-14) and the Center for
   Nanophase Materials Sciences, user projects CNMS 2013-293 and CNMS
   2014-270. The work in CICECO is partly supported by the FCT grant
   Pest-C/CTM/LA0011/2013.
NR 42
TC 11
Z9 11
U1 4
U2 34
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1936-0851
EI 1936-086X
J9 ACS NANO
JI ACS Nano
PD JAN
PY 2015
VL 9
IS 1
BP 769
EP 777
DI 10.1021/nn506268g
PG 9
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary
SC Chemistry; Science & Technology - Other Topics; Materials Science
GA CA0PJ
UT WOS:000348619000084
PM 25506745
ER

PT J
AU Orfield, NJ
   McBride, JR
   Keene, JD
   Davis, LM
   Rosenthal, SJ
AF Orfield, Noah J.
   McBride, James R.
   Keene, Joseph D.
   Davis, Lloyd M.
   Rosenthal, Sandra J.
TI Correlation of Atomic Structure an Photoluminescence of the Same Quantum
   Dot: Pinpointing Surface and Internal Defects That Inhibit
   Photoluminescence
SO ACS NANO
LA English
DT Article
DE nanocrystal quantum dots; core/shell quantum dots; semiconductor
   nanocrystals; single nanocrystal microscopy; nanocrystalsingle
   nanocrystal spectroscopy; nanocrystal atomic structure; correlation
ID TRANSMISSION ELECTRON-MICROSCOPY; LIGHT-EMITTING-DIODES; SEMICONDUCTOR
   NANOCRYSTALS; CDSE NANOCRYSTALS; FLUORESCENCE INTERMITTENCY; SPECTRAL
   DIFFUSION; BLINKING; SPECTROSCOPY; CORE/SHELL; YIELD
AB In a size regime where every atom counts, rational design and synthesis of optimal nanostructures demands direct interrogation of the effects of structural divergence of individuals on the ensemble-averaged property. To this end, we have explored the structure-function relationship of single quantum dots (QDs) via precise observation of the impact of atomic arrangement on QD fluorescence. Utilizing wide-field fluorescence microscopy and atomic number contrast scanning transmission electron microscopy (Z-STEM), we have achieved correlation of photoluminescence (PL) data and atomic-level structural information from individual colloidal QDs. This investigation of CdSe/CdS core/shell QDs has enabled exploration of the fine structural factors necessary to control QD PL. Additionally, we have identified specific morphological and structural anomalies, in the form of internal and surface defects, that consistently vitiate QD PL.
C1 [Orfield, Noah J.; McBride, James R.; Keene, Joseph D.; Rosenthal, Sandra J.] Vanderbilt Univ, Dept Chem, Nashville, TN 37235 USA.
   [Orfield, Noah J.; McBride, James R.; Keene, Joseph D.; Rosenthal, Sandra J.] Vanderbilt Univ, Vanderbilt Inst Nanoscale Sci & Engn, Nashville, TN 37235 USA.
   [Davis, Lloyd M.; Rosenthal, Sandra J.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA.
   [Davis, Lloyd M.; Rosenthal, Sandra J.] Univ Tennessee, Inst Space, Ctr Laser Applicat, Tullahoma, TN 37388 USA.
   [Rosenthal, Sandra J.] Vanderbilt Univ, Dept Interdisciplinary Mat Sci, Nashville, TN 37235 USA.
   [Rosenthal, Sandra J.] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA.
   [Rosenthal, Sandra J.] Vanderbilt Univ, Dept Pharmacol Chem & Biomol Engn, Nashville, TN 37235 USA.
   [Rosenthal, Sandra J.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
RP McBride, JR (reprint author), Vanderbilt Univ, Dept Chem, Box 1583, Nashville, TN 37235 USA.
EM james.r.mcbride@vanderbilt.edu; sandra.j.rosenthal@vanderbilt.edu
RI McBride, James/D-2934-2012; Orfield, Noah/K-4548-2014; Davis,
   Lloyd/D-7648-2013; Keene, Joseph/F-8874-2010
OI McBride, James/0000-0003-0161-7283; Davis, Lloyd/0000-0002-3169-3044; 
FU National Science Foundation CHE grant [1213758]; National Science
   Foundation EPS [1004083]
FX The authors would like to acknowledge support from the National Science
   Foundation CHE grant 1213758 and National Science Foundation EPS 1004083
   (TN-SCORE).
NR 55
TC 13
Z9 13
U1 2
U2 46
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1936-0851
EI 1936-086X
J9 ACS NANO
JI ACS Nano
PD JAN
PY 2015
VL 9
IS 1
BP 831
EP 839
DI 10.1021/nn506420w
PG 9
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary
SC Chemistry; Science & Technology - Other Topics; Materials Science
GA CA0PJ
UT WOS:000348619000091
PM 25526260
ER

PT J
AU Pesce, G
   Pellegrino, S
   McSweeney, S
   Goncalves, A
   de Sanctis, D
AF Pesce, Gaelle
   Pellegrino, Simone
   McSweeney, Sean
   Goncalves, AnaMaria
   de Sanctis, Daniele
TI Purification, crystallization and preliminary crystallographic analysis
   of DR0248, an MNT-HEPN fused protein from Deinococcus radiodurans
SO ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY COMMUNICATIONS
LA English
DT Article
DE Deinococcus radiodurans; DR0248; minimal nucleotidyl transferase domain;
   higher eukaryotes and prokaryotes nucleotide-binding domain
ID IDENTIFICATION; SUPERFAMILY
AB DR0248 is a protein identified in the Deinococcus radiodurans (DR) genome that is predicted to encompass two domains: an N-terminal minimal nucleotidyl transferase domain (MNT) and a C-terminal higher eukaryotes and prokaryotes nucleotide-binding domain (HEPN). These two domains, usually encoded in two ORFs, have been suggested to play the role of a toxin-antitoxin (TA) system in prokaryotes. Recombinant DR0248 was overexpressed and purified from Escherichia coli and diffraction-quality crystals were obtained in the presence of the detergent molecules dodecyldimethylamine oxide (DDAO) and octaethylene glycol monododecyl ether (C12E8), which were used as crystallization additives. Crystals grown with DDAO diffracted to a resolution of 2.24 angstrom and belonged to space group C222(1), with unit-cell parameters a = 98.4, b = 129.9, c = 59.2 angstrom. Crystals grown with C12E8 diffracted to a resolution of 1.83 angstrom and belonged to space group P2(1)2(1)2(1), with unit-cell parameters a = 51.6, b = 87.2, c = 108.2 angstrom. The structure was solved by multiwavelength anomalous dispersion from zinc bound to the protein using a single crystal obtained in the presence of DDAO.
C1 [Pesce, Gaelle; de Sanctis, Daniele] ESRF, Grenoble, France.
   [Pellegrino, Simone] Inst Genet & Biol Mol & Cellulaire, Dept Biol & Genom Struct, F-67400 Illkirch Graffenstaden, France.
   [McSweeney, Sean] Brookhaven Natl Lab, Dept Photon Sci, Upton, NY 11973 USA.
   [Goncalves, AnaMaria] Univ Nova Lisboa, Inst Tecnol Quim & Biol, Macromol Crystallog Unit, Oeiras, Portugal.
RP de Sanctis, D (reprint author), ESRF, 71 Rue Martyrs, Grenoble, France.
EM gaelle.pesce@esrf.fr
FU ESRF Structural Biology Group
FX We thank the ESRF Structural Biology Group for continuous support.
   Access to the High Throughput Crystallization Laboratory at EMBL
   Grenoble is gratefully acknowledged.
NR 15
TC 0
Z9 0
U1 0
U2 4
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1744-3091
J9 ACTA CRYSTALLOGR F
JI Acta Crystallogr. F-Struct. Biol. Commun.
PD JAN
PY 2015
VL 71
BP 49
EP 53
DI 10.1107/S2053230X14025734
PN 1
PG 5
WC Biochemical Research Methods; Biochemistry & Molecular Biology;
   Biophysics; Crystallography
SC Biochemistry & Molecular Biology; Biophysics; Crystallography
GA CB0GB
UT WOS:000349302700009
PM 25615968
ER

PT J
AU Zhao, GX
   Jin, ZM
   Allewell, NM
   Tuchman, M
   Shi, DS
AF Zhao, Gengxiang
   Jin, Zhongmin
   Allewell, Norma M.
   Tuchman, Mendel
   Shi, Dashuang
TI Structures of the N-acetyltransferase domain of Xylella fastidiosa
   N-acetyl-L-glutamate synthase/kinase with and without a His tag bound to
   N-acetyl-L-glutamate
SO ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY COMMUNICATIONS
LA English
DT Article
DE N-acetylglutamate synthase; N-acetylglutamate kinase; GCN5
   N-acetyltransferase; N-acetylglutamate; bifunctional enzymes; arginine
   biosynthesis
ID ACETYLGLUTAMATE SYNTHASE; ARGININE-BIOSYNTHESIS; CRYSTAL-STRUCTURE;
   BACTEROIDES-FRAGILIS; PROTEIN; TRANSCARBAMYLASE; SUPERFAMILY;
   EXPRESSION; LIKELIHOOD; MECHANISM
AB Structures of the catalytic N-acetyltransferase (NAT) domain of the bifunctional N-acetyl-L-glutamate synthase/kinase (NAGS/K) from Xylella fastidiosa bound to N-acetyl-L-glutamate (NAG) with and without an N-terminal His tag have been solved and refined at 1.7 and 1.4 angstrom resolution, respectively. The NAT domain with an N-terminal His tag crystallized in space group P4(1)2(1)2, with unit-cell parameters a = b = 51.72, c = 242.31 angstrom. Two subunits form a molecular dimer in the asymmetric unit, which contains approximate to 41% solvent. The NAT domain without an N-terminal His tag crystallized in space group P2(1), with unit-cell parameters a = 63.48, b = 122.34, c = 75.88 angstrom, = 107.6 degrees. Eight subunits, which form four molecular dimers, were identified in the asymmetric unit, which contains approximate to 38% solvent. The structures with and without the N-terminal His tag provide an opportunity to evaluate how the His tag affects structure and function. Furthermore, multiple subunits in different packing environments allow an assessment of the plasticity of the NAG binding site, which might be relevant to substrate binding and product release. The dimeric structure of the X. fastidiosaN-acetytransferase (xfNAT) domain is very similar to that of human N-acetyltransferase (hNAT), reinforcing the notion that mammalian NAGS is evolutionally derived from bifunctional bacterial NAGS/K.
C1 [Zhao, Gengxiang; Tuchman, Mendel; Shi, Dashuang] George Washington Univ, Ctr Genet Med Res, Washington, DC 20010 USA.
   [Zhao, Gengxiang; Tuchman, Mendel; Shi, Dashuang] George Washington Univ, Dept Integrat Syst Biol, Childrens Natl Med Ctr, Washington, DC 20010 USA.
   [Jin, Zhongmin] Argonne Natl Lab, Adv Photon Source, Southeast Reg Collaborat Access Team, Argonne, IL 60439 USA.
   [Allewell, Norma M.] Univ Maryland, Coll Comp Math & Nat Sci, Dept Cell Biol & Mol Genet, College Pk, MD 20742 USA.
   [Allewell, Norma M.] Univ Maryland, Coll Comp Math & Nat Sci, Dept Chem & Biochem, College Pk, MD 20742 USA.
RP Shi, DS (reprint author), George Washington Univ, Ctr Genet Med Res, Washington, DC 20010 USA.
EM dshi@cnmcresearch.org
FU Public Health Service grant [DK-DK064913]; US Department of Energy,
   Office of Science [W-31-109-Eng-38]; US Department of Energy, Office of
   Basic Energy Sciences [W-31-109-Eng-38]
FX This work was supported by Public Health Service grant DK-DK064913 (MT).
   We thank Dr David Davies for facilitating the use of the diffraction
   equipment in the Molecular Structure Section of the National Institutes
   of Health and Dr Fred Dyda for help in data collection. High-resolution
   data were collected on the Southeast Regional Collaborative Access Team
   (SER-CAT) 22-ID beamline at the Advanced Photon Source, Argonne National
   Laboratory. Use of the Advanced Photon Source was supported by the US
   Department of Energy, Office of Science and Office of Basic Energy
   Sciences under Contract No. W-31-109-Eng-38.
NR 34
TC 1
Z9 1
U1 2
U2 4
PU INT UNION CRYSTALLOGRAPHY
PI CHESTER
PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND
SN 2053-230X
J9 ACTA CRYSTALLOGR F
JI Acta Crystallogr. F-Struct. Biol. Commun.
PD JAN
PY 2015
VL 71
BP 86
EP 95
DI 10.1107/S2053230X14026788
PN 1
PG 10
WC Biochemical Research Methods; Biochemistry & Molecular Biology;
   Biophysics; Crystallography
SC Biochemistry & Molecular Biology; Biophysics; Crystallography
GA CB0GB
UT WOS:000349302700017
PM 25615976
ER

PT J
AU Aleksic, J
   Ansoldi, S
   Antonelli, LA
   Antoranz, P
   Babic, A
   Bangale, P
   de Almeida, UB
   Barrio, JA
   Gonzalez, JB
   Bednarek, W
   Berger, K
   Bernardini, E
   Biland, A
   Blanch, O
   Bock, RK
   Bonnefoy, S
   Bonnoli, G
   Borracci, F
   Bretz, T
   Carmona, E
   Carosi, A
   Fidalgo, DC
   Colin, P
   Colombo, E
   Contreras, JL
   Cortina, J
   Covino, S
   Da Vela, P
   Dazzi, F
   De Angelis, A
   De Caneva, G
   De Lotto, B
   Mendez, CD
   Doert, M
   Dominguez, A
   Prester, DD
   Dorner, D
   Doro, M
   Einecke, S
   Eisenacher, D
   Elsaesser, D
   Farina, E
   Ferenc, D
   Fonseca, MV
   Font, L
   Frantzen, K
   Fruck, C
   Lopez, RJG
   Garczarczyk, M
   Terrats, DG
   Gaug, M
   Giavitto, G
   Godinovic, N
   Munoz, AG
   Gozzini, SR
   Hadamek, A
   Hadasch, D
   Herrero, A
   Hildebrand, D
   Hose, J
   Hrupec, D
   Idec, W
   Kadenius, V
   Kellermann, H
   Knoetig, ML
   Krause, J
   Kushida, J
   La Barbera, A
   Lelas, D
   Lewandowska, N
   Lindfors, E
   Lombardi, S
   Lopez, M
   Lopez-Coto, R
   Lopez-Oramas, A
   Lorenz, E
   Lozano, I
   Makariev, M
   Mallot, K
   Maneva, G
   Mankuzhiyil, N
   Mannheim, K
   Maraschi, L
   Marcote, B
   Mariotti, M
   Martinez, M
   Mazin, D
   Menzel, U
   Meucci, M
   Miranda, JM
   Mirzoyan, R
   Moralejo, A
   Munar-Adrover, P
   Nakajima, D
   Niedzwiecki, A
   Nilsson, K
   Nowak, N
   Orito, R
   Overkemping, A
   Paiano, S
   Palatiello, M
   Paneque, D
   Paoletti, R
   Paredes, JM
   Paredes-Fortuny, X
   Partini, S
   Persic, M
   Prada, F
   Moroni, PGP
   Prandini, E
   Preziuso, S
   Puljak, I
   Reinthal, R
   Rhode, W
   Ribo, M
   Rico, J
   Garcia, JR
   Rugamer, S
   Saggion, A
   Saito, T
   Saito, K
   Salvati, M
   Satalecka, K
   Scalzotto, V
   Scapin, V
   Schultz, C
   Schweizer, T
   Shore, SN
   Sillanpaa, A
   Sitarek, J
   Snidaric, I
   Sobczynska, D
   Spanier, F
   Stamatescu, V
   Stamerra, A
   Steinbring, T
   Storz, J
   Sun, S
   Suric, T
   Takalo, L
   Tavecchio, F
   Temnikov, P
   Terzic, T
   Tescaro, D
   Teshima, M
   Thaele, J
   Tibolla, O
   Torres, DF
   Toyama, T
   Treves, A
   Uellenbeck, M
   Vogler, P
   Wagner, RM
   Zandanel, F
   Zanin, R
   Behera, B
   Beilicke, M
   Benbow, W
   Berger, K
   Bird, R
   Bouvier, A
   Bugaev, V
   Cerruti, M
   Chen, X
   Ciupik, L
   Collins-Hughes, E
   Cui, W
   Duke, C
   Dumm, J
   Falcone, A
   Federici, S
   Feng, Q
   Finley, JP
   Fortson, L
   Furniss, A
   Galante, N
   Gillanders, GH
   Griffin, S
   Griffiths, ST
   Grube, J
   Gyuk, G
   Hanna, D
   Holder, J
   Johnson, CA
   Kaaret, P
   Kertzman, M
   Kieda, D
   Krawczynski, H
   Lang, MJ
   Madhavan, AS
   Maier, G
   Majumdar, P
   Meagher, K
   Moriarty, P
   Mukherjee, R
   Nieto, D
   de Bhroithe, AO
   Ong, RA
   Otte, AN
   Pichel, A
   Pohl, M
   Popkow, A
   Prokoph, H
   Quinn, J
   Rajotte, J
   Ratliff, G
   Reyes, LC
   Reynolds, PT
   Richards, GT
   Roache, E
   Sembroski, GH
   Shahinyan, K
   Sheidaei, F
   Smith, AW
   Staszak, D
   Telezhinsky, I
   Theiling, M
   Tyler, J
   Varlotta, A
   Vincent, S
   Wakely, SP
   Weekes, TC
   Welsing, R
   Williams, DA
   Zajczyk, A
   Zitzer, B
   Villata, M
   Raiteri, CM
   Ajello, M
   Perri, M
   Aller, HD
   Aller, MF
   Larionov, VM
   Efimova, NV
   Konstantinova, TS
   Kopatskaya, EN
   Chen, WP
   Koptelova, E
   Hsiao, HY
   Kurtanidze, OM
   Nikolashvili, MG
   Kimeridze, GN
   Jordan, B
   Leto, P
   Buemi, CS
   Trigilio, C
   Umana, G
   Lahteenmaki, A
   Nieppola, E
   Tornikoski, M
   Sainio, J
   Kadenius, V
   Giroletti, M
   Cesarini, A
   Fuhrmann, L
   Kovalev, YA
   Kovalev, YY
AF Aleksic, J.
   Ansoldi, S.
   Antonelli, L. A.
   Antoranz, P.
   Babic, A.
   Bangale, P.
   de Almeida, U. Barres
   Barrio, J. A.
   Becerra Gonzalez, J.
   Bednarek, W.
   Berger, K.
   Bernardini, E.
   Biland, A.
   Blanch, O.
   Bock, R. K.
   Bonnefoy, S.
   Bonnoli, G.
   Borracci, F.
   Bretz, T.
   Carmona, E.
   Carosi, A.
   Fidalgo, D. Carreto
   Colin, P.
   Colombo, E.
   Contreras, J. L.
   Cortina, J.
   Covino, S.
   Da Vela, P.
   Dazzi, F.
   De Angelis, A.
   De Caneva, G.
   De Lotto, B.
   Delgado Mendez, C.
   Doert, M.
   Dominguez, A.
   Prester, D. Dominis
   Dorner, D.
   Doro, M.
   Einecke, S.
   Eisenacher, D.
   Elsaesser, D.
   Farina, E.
   Ferenc, D.
   Fonseca, M. V.
   Font, L.
   Frantzen, K.
   Fruck, C.
   Garcia Lopez, R. J.
   Garczarczyk, M.
   Garrido Terrats, D.
   Gaug, M.
   Giavitto, G.
   Godinovic, N.
   Gonzalez Munoz, A.
   Gozzini, S. R.
   Hadamek, A.
   Hadasch, D.
   Herrero, A.
   Hildebrand, D.
   Hose, J.
   Hrupec, D.
   Idec, W.
   Kadenius, V.
   Kellermann, H.
   Knoetig, M. L.
   Krause, J.
   Kushida, J.
   La Barbera, A.
   Lelas, D.
   Lewandowska, N.
   Lindfors, E.
   Lombardi, S.
   Lopez, M.
   Lopez-Coto, R.
   Lopez-Oramas, A.
   Lorenz, E.
   Lozano, I.
   Makariev, M.
   Mallot, K.
   Maneva, G.
   Mankuzhiyil, N.
   Mannheim, K.
   Maraschi, L.
   Marcote, B.
   Mariotti, M.
   Martinez, M.
   Mazin, D.
   Menzel, U.
   Meucci, M.
   Miranda, J. M.
   Mirzoyan, R.
   Moralejo, A.
   Munar-Adrover, P.
   Nakajima, D.
   Niedzwiecki, A.
   Nilsson, K.
   Nowak, N.
   Orito, R.
   Overkemping, A.
   Paiano, S.
   Palatiello, M.
   Paneque, D.
   Paoletti, R.
   Paredes, J. M.
   Paredes-Fortuny, X.
   Partini, S.
   Persic, M.
   Prada, F.
   Moroni, P. G. Prada
   Prandini, E.
   Preziuso, S.
   Puljak, I.
   Reinthal, R.
   Rhode, W.
   Ribo, M.
   Rico, J.
   Garcia, J. Rodriguez
   Ruegamer, S.
   Saggion, A.
   Saito, T.
   Saito, K.
   Salvati, M.
   Satalecka, K.
   Scalzotto, V.
   Scapin, V.
   Schultz, C.
   Schweizer, T.
   Shore, S. N.
   Sillanpaa, A.
   Sitarek, J.
   Snidaric, I.
   Sobczynska, D.
   Spanier, F.
   Stamatescu, V.
   Stamerra, A.
   Steinbring, T.
   Storz, J.
   Sun, S.
   Suric, T.
   Takalo, L.
   Tavecchio, F.
   Temnikov, P.
   Terzic, T.
   Tescaro, D.
   Teshima, M.
   Thaele, J.
   Tibolla, O.
   Torres, D. F.
   Toyama, T.
   Treves, A.
   Uellenbeck, M.
   Vogler, P.
   Wagner, R. M.
   Zandanel, F.
   Zanin, R.
   Behera, B.
   Beilicke, M.
   Benbow, W.
   Berger, K.
   Bird, R.
   Bouvier, A.
   Bugaev, V.
   Cerruti, M.
   Chen, X.
   Ciupik, L.
   Collins-Hughes, E.
   Cui, W.
   Duke, C.
   Dumm, J.
   Falcone, A.
   Federici, S.
   Feng, Q.
   Finley, J. P.
   Fortson, L.
   Furniss, A.
   Galante, N.
   Gillanders, G. H.
   Griffin, S.
   Griffiths, S. T.
   Grube, J.
   Gyuk, G.
   Hanna, D.
   Holder, J.
   Johnson, C. A.
   Kaaret, P.
   Kertzman, M.
   Kieda, D.
   Krawczynski, H.
   Lang, M. J.
   Madhavan, A. S.
   Maier, G.
   Majumdar, P.
   Meagher, K.
   Moriarty, P.
   Mukherjee, R.
   Nieto, D.
   de Bhroithe, A. O'Faolain
   Ong, R. A.
   Otte, A. N.
   Pichel, A.
   Pohl, M.
   Popkow, A.
   Prokoph, H.
   Quinn, J.
   Rajotte, J.
   Ratliff, G.
   Reyes, L. C.
   Reynolds, P. T.
   Richards, G. T.
   Roache, E.
   Sembroski, G. H.
   Shahinyan, K.
   Sheidaei, F.
   Smith, A. W.
   Staszak, D.
   Telezhinsky, I.
   Theiling, M.
   Tyler, J.
   Varlotta, A.
   Vincent, S.
   Wakely, S. P.
   Weekes, T. C.
   Welsing, R.
   Williams, D. A.
   Zajczyk, A.
   Zitzer, B.
   Villata, M.
   Raiteri, C. M.
   Ajello, M.
   Perri, M.
   Aller, H. D.
   Aller, M. F.
   Larionov, V. M.
   Efimova, N. V.
   Konstantinova, T. S.
   Kopatskaya, E. N.
   Chen, W. P.
   Koptelova, E.
   Hsiao, H. Y.
   Kurtanidze, O. M.
   Nikolashvili, M. G.
   Kimeridze, G. N.
   Jordan, B.
   Leto, P.
   Buemi, C. S.
   Trigilio, C.
   Umana, G.
   Lahteenmaki, A.
   Nieppola, E.
   Tornikoski, M.
   Sainio, J.
   Kadenius, V.
   Giroletti, M.
   Cesarini, A.
   Fuhrmann, L.
   Kovalev, Yu. A.
   Kovalev, Y. Y.
CA MAGIC Collaboration
   VERITAS Collaboration
TI Multiwavelength observations of Mrk 501 in 2008
SO ASTRONOMY & ASTROPHYSICS
LA English
DT Article
DE astroparticle physics; BL Lacertae objects: individual: Mrk 501; gamma
   rays: general
ID GAMMA-RAY EMISSION; EXTRAGALACTIC BACKGROUND LIGHT; ACTIVE GALACTIC
   NUCLEI; BL LACERTAE OBJECTS; X-RAY; EMITTING ELECTRONS; TELESCOPE
   SYSTEM; CRAB-NEBULA; TEV BLAZARS; VARIABILITY
AB Context. Blazars are variable sources on various timescales over a broad energy range spanning from radio to very high energy (>100 GeV, hereafter VHE). Mrk 501 is one of the brightest blazars at TeV energies and has been extensively studied since its first VHE detection in 1996. However, most of the gamma-ray studies performed on Mrk 501 during the past years relate to flaring activity, when the source detection and characterization with the available gamma-ray instrumentation was easier to perform.
   Aims. Our goal is to characterize the source gamma-ray emission in detail, together with the radio-to-X-ray emission, during the non-flaring (low) activity, which is less often studied than the occasional flaring (high) activity.
   Methods. We organized a multiwavelength (MW) campaign on Mrk 501 between March and May 2008. This multi-instrument effort included the most sensitive VHE gamma-ray instruments in the northern hemisphere, namely the imaging atmospheric Cherenkov telescopes MAGIC and VERITAS, as well as Swift, RXTE, the F-GAMMA, GASP-WEBT, and other collaborations and instruments. This provided extensive energy and temporal coverage of Mrk 501 throughout the entire campaign.
   Results. Mrk 501 was found to be in a low state of activity during the campaign, with a VHE flux in the range of 10%-20% of the Crab nebula flux. Nevertheless, significant flux variations were detected with various instruments, with a trend of increasing variability with energy and a tentative correlation between the X-ray and VHE fluxes. The broadband spectral energy distribution during the two different emission states of the campaign can be adequately described within the homogeneous one-zone synchrotron self-Compton model, with the (slightly) higher state described by an increase in the electron number density.
   Conclusions. The one-zone SSC model can adequately describe the broadband spectral energy distribution of the source during the two months covered by the MW campaign. This agrees with previous studies of the broadband emission of this source during flaring and non-flaring states. We report for the first time a tentative X-ray-to-VHE correlation during such a low VHE activity. Although marginally significant, this positive correlation between X-ray and VHE, which has been reported many times during flaring activity, suggests that the mechanisms that dominate the X-ray/VHE emission during non-flaring-activity are not substantially different from those that are responsible for the emission during flaring activity.
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RP Paneque, D (reprint author), Max Planck Inst Phys & Astrophys, D-80805 Munich, Germany.
EM mankuzhiyil.nijil@gmail.com; dpaneque@mppmu.mpg.de;
   konstancjas@googlemail.com
RI Lahteenmaki, Anne/L-5987-2013; Contreras Gonzalez, Jose
   Luis/K-7255-2014; Lopez Moya, Marcos/L-2304-2014; Maneva,
   Galina/L-7120-2016; Temnikov, Petar/L-6999-2016; Makariev,
   Martin/M-2122-2016; Torres, Diego/O-9422-2016; Barrio, Juan/L-3227-2014;
   Martinez Rodriguez, Manel/C-2539-2017; Cortina, Juan/C-2783-2017;
   Kovalev, Yuri/J-5671-2013; GAug, Markus/L-2340-2014; Larionov,
   Valeri/H-1349-2013; Kovalev, Yuri/N-1053-2015; Grishina,
   Tatiana/H-6873-2013; Kopatskaya, Evgenia/H-4720-2013; Stamatescu,
   Victor/C-9945-2016; Font, Lluis/L-4197-2014; Antoranz,
   Pedro/H-5095-2015; Miranda, Jose Miguel/F-2913-2013; Delgado,
   Carlos/K-7587-2014; Nieto, Daniel/J-7250-2015
OI Cesarini, Andrea/0000-0002-8611-8610; Villata,
   Massimo/0000-0003-1743-6946; Perri, Matteo/0000-0003-3613-4409; Persic,
   Massimo/0000-0003-1853-4900; Raiteri, Claudia Maria/0000-0003-1784-2784;
   Farina, Emanuele Paolo/0000-0002-6822-2254; Giroletti,
   Marcello/0000-0002-8657-8852; Ahnen, Max Ludwig/0000-0003-1000-0082;
   Doro, Michele/0000-0001-9104-3214; Stamerra,
   Antonio/0000-0002-9430-5264; Prandini, Elisa/0000-0003-4502-9053;
   Palatiello, Michele/0000-0002-4124-5747; Becerra Gonzalez,
   Josefa/0000-0002-6729-9022; Bird, Ralph/0000-0002-4596-8563; Covino,
   Stefano/0000-0001-9078-5507; Bonnoli, Giacomo/0000-0003-2464-9077;
   Antonelli, Lucio Angelo/0000-0002-5037-9034; Contreras Gonzalez, Jose
   Luis/0000-0001-7282-2394; Lopez Moya, Marcos/0000-0002-8791-7908;
   Temnikov, Petar/0000-0002-9559-3384; Torres, Diego/0000-0002-1522-9065;
   Barrio, Juan/0000-0002-0965-0259; Cortina, Juan/0000-0003-4576-0452;
   Buemi, Carla Simona/0000-0002-7288-4613; Leto,
   Paolo/0000-0003-4864-2806; Prada Moroni, Pier
   Giorgio/0000-0001-9712-9916; Dominguez, Alberto/0000-0002-3433-4610; LA
   BARBERA, ANTONINO/0000-0002-5880-8913; Cui, Wei/0000-0002-6324-5772;
   Umana, Grazia/0000-0002-6972-8388; Kovalev, Yuri/0000-0001-9303-3263;
   GAug, Markus/0000-0001-8442-7877; Larionov, Valeri/0000-0002-4640-4356;
   Grishina, Tatiana/0000-0002-3953-6676; Kopatskaya,
   Evgenia/0000-0001-9518-337X; Stamatescu, Victor/0000-0001-9030-7513;
   Font, Lluis/0000-0003-2109-5961; Antoranz, Pedro/0000-0002-3015-3601;
   Miranda, Jose Miguel/0000-0002-1472-9690; Delgado,
   Carlos/0000-0002-7014-4101; Nieto, Daniel/0000-0003-3343-0755
FU German BMBF; MPG; Italian INFN; Swiss National Fund SNF; Spanish MICINN;
   CPAN [CSD2007-00042]; MultiDark projects of the Spanish
   Consolider-Ingenio programme [CSD2009-00064]; Bulgarian NSF [DO02-353];
   Academy of Finland [127740]; Croatian science Foundation [Projekt
   09/176]; DFG Cluster of Excellence "Origin and Structure of the
   Universe"; DFG [SFB823/C4, SFB876/C3]; Polish MNiSzW
   [745/N-HESS-MAGIC/2010/0]; US Department of Energy Office of Science; US
   National Science Foundation; Smithsonian Institution; NSERC in Canada;
   Science Foundation Ireland [SFI 10/RFP/AST2748]; STFC in the UK; Russian
   RFBR foundation [12-02-00452]; Georgian National Science Foundation
   [GNSF/ST07/180]; Academy of Finland to our observing projects [212656,
   210338, 121148]; Ministry of Education and Science of the Russian
   Federation [14.518.11.7054]; Russian Foundation for Basic Research
   [13-02-12103]
FX We are grateful to the referee, who helped us to improve the quality of
   this manuscript. The authors acknowledge the valuable contribution from
   Daniel Kranich during the preparation of the multi-instrument
   observations, as well as in the first steps towards the data reduction
   and interpretation. We would like to thank the Instituto de Astrofisica
   de Canarias for the excellent working conditions at the Observatorio del
   Roque de los Muchachos in La Palma. The support of the German BMBF and
   MPG, the Italian INFN, the Swiss National Fund SNF, and the Spanish
   MICINN is gratefully acknowledged. This work was also supported by the
   CPAN CSD2007-00042 and MultiDark CSD2009-00064 projects of the Spanish
   Consolider-Ingenio 2010 programme, by grant DO02-353 of the Bulgarian
   NSF, by grant 127740 of the Academy of Finland, by Projekt 09/176 of the
   Croatian science Foundation, by the DFG Cluster of Excellence "Origin
   and Structure of the Universe", by the DFG Collaborative Research
   Centers SFB823/C4 and SFB876/C3, and by the Polish MNiSzW grant
   745/N-HESS-MAGIC/2010/0. This research is supported by grants from the
   US Department of Energy Office of Science, the US National Science
   Foundation and the Smithsonian Institution, by NSERC in Canada, by
   Science Foundation Ireland (SFI 10/RFP/AST2748) and by STFC in the UK.
   We acknowledge the excellent work of the technical support staff at the
   Fred Lawrence Whipple Observatory and at the collaborating institutions
   in the construction and operation of the instrument. The St. Petersburg
   University team acknowledges support from Russian RFBR foundation, grant
   12-02-00452. The Abastumani Observatory team acknowledges financial
   support by the Georgian National Science Foundation through grant
   GNSF/ST07/180. The Metsahovi team acknowledges the support from the
   Academy of Finland to our observing projects (numbers 212656, 210338,
   121148, and others). The RATAN-600 observations were carried out with
   financial support of the Ministry of Education and Science of the
   Russian Federation (contract 14.518.11.7054), partial support from the
   Russian Foundation for Basic Research (grant 13-02-12103) is also
   acknowledged. also acknowledge the use of public data from the Swift and
   RXTE data archive.
NR 68
TC 8
Z9 8
U1 4
U2 33
PU EDP SCIENCES S A
PI LES ULIS CEDEX A
PA 17, AVE DU HOGGAR, PA COURTABOEUF, BP 112, F-91944 LES ULIS CEDEX A,
   FRANCE
SN 0004-6361
EI 1432-0746
J9 ASTRON ASTROPHYS
JI Astron. Astrophys.
PD JAN
PY 2015
VL 573
AR A50
DI 10.1051/0004-6361/201322906
PG 12
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA AX4KJ
UT WOS:000346901300005
ER

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   Bond, J. R.
   Borril, J.
   Bouchet, E. R.
   Bueini, C. S.
   Burigana, C.
   Cardoso, J. -F
   Casassus, S.
   Catalano, A.
   Cerrigone, L.
   Chamballu, A.
   Chiang, H. C.
   Colombi, S.
   Colombo, L. P. L.
   Couchot, F.
   Crill, B. P.
   Curto, A.
   Cuttaia, E.
   Davies, R. D.
   Davis, R. J.
   de Bernardis, P.
   de Rosa, A.
   de Zotti, G.
   Delabrouille, J.
   Dickinson, C.
   Diego, J. M.
   Donzelli, S.
   Dore, O.
   Dupac, X.
   Ensslin, T. A.
   Eriksen, H. K.
   Finelli, E.
   Frailis, M.
   Franceschi, E.
   Galeotta, S.
   Ganga, K.
   Giard, M.
   Gonzalez-Nuevo, J.
   Gorski, K. M.
   Gregorio, A.
   Gruppuso, A.
   Hansen, E. K.
   Harrison, D. L.
   Hildebrandt, S. R.
   Hivon, E.
   Holmes, W. A.
   Hora, J. L.
   Hornstrup, A.
   Hovest, W.
   Huffenberger, K. M.
   Jaffe, T. R.
   Jones, W. C.
   Juvela, M.
   Keihanen, E.
   Keskitalo, R.
   Kisner, T. S.
   Knoche, J.
   Kunz, M.
   Kurki-Suonio, H.
   Lahteenmaki, A.
   Lamarre, J. -M.
   Lasenby, A.
   Lawrence, C. R.
   Leonardi, R.
   Leto, P.
   Lilje, P. B.
   Linden-Vornle, M.
   Lopez-Cannieo, M.
   Macias-Perez, J. E.
   Maffei, B.
   Maino, D.
   Mandolesi, N.
   Martin, P. G.
   Masi, S.
   Massardi, M.
   Matarrese, S.
   Mazzotta, P.
   Mendes, L.
   Mennella, A.
   Migliaccio, M.
   Miville-Deschenes, M. -A.
   Moneti, A.
   Montier, L.
   Morgante, G.
   Mortlock, D.
   Munshi, D.
   Murphy, J. A.
   Naselsky, P.
   Nati, E.
   Natoli, P.
   Noviello, F.
   Novikov, D.
   Novikov, I.
   Pagano, L.
   Pajot, F.
   Paladini, R.
   Paoletti, D.
   Peel, M.
   Perdereau, O.
   Perrotta, E.
   Piacentini, E.
   Piat, M.
   Pietrobon, D.
   Plaszczynski, S.
   Pointecouteau, E.
   Polenta, G.
   Popa, L.
   Pratt, G. W.
   Procopio, P.
   Prunet, S.
   Puget, J. -L.
   Rachen, J. P.
   Reinecke, M.
   Remazeilles, M.
   Ricciardi, S.
   Riller, T.
   Ristorcelli, I.
   Rocha, G.
   Rossett, C.
   Roudier, G.
   Rubino-Martin, J. A.
   Rusholme, B.
   Sandri, M.
   Savini, G.
   Scott, D.
   Spencer, L. D.
   Stolyarov, V.
   Sutton, D.
   Suur-Uski, A. -S.
   Sygnet, J. -F.
   Tauber, J. A.
   Terenzi, L.
   Toffolatti, L.
   Tomasi, M.
   Trigilio, C.
   Tristram, M.
   Trombetti, T.
   Tucci, M.
   Umana, G.
   Valiviita, J.
   Van Tent, B.
   Vielva, P.
   Villa, E.
   Wade, L. A.
   Wandelt, B. D.
   Zacchei, A.
   Zijlstra, A.
   Zonca, A.
TI Planck intermediate results. XVIII. The millimetre and sub-millimetre
   emission from planetary nebulae
SO ASTRONOMY & ASTROPHYSICS
LA English
DT Article
DE planetary nebulae: general; radio continuum: ISM; submillimeter: ISM
ID PRE-LAUNCH STATUS; ALL-SKY SURVEY; RADIO-CONTINUUM SPECTRA; ARRAY CAMERA
   IRAC; HELIX NEBULA; OPTICAL-PROPERTIES; FLUX DENSITIES; SOURCE CATALOG;
   5 GHZ; INFRARED OBSERVATIONS
AB Late stages of stellar evolution are characterized by copious mass-loss events whose signature is the formation of circumstellar envelopes (CSE). Planck multi-frequency measurements have provided relevant information on a sample of Galactic planetary nebulae (PNe) in the important and relatively unexplored observational band between 30 and 857 GHz. Planck enables the assembly of comprehensive PNe spectral energy distributions (SEDs) from radio to far-IR frequencies. Modelling the derived SEDs provides us with information on physical properties of CSEs and the mass content of both main components: ionized gas, traced by the free-free emission at cm-mm waves; and thermal dust, traced by the millimetre and far-IR emission. In particular, the amount of ionized gas and dust has been derived here. Such quantities have also been estimated for the very young PN CRL618, where the strong variability observed in its radio and millimetre emission has previously prevented constructing its SED. A morphological study of the Helix Nebula was also performed. Planck maps reveal, for the first time, the spatial distribution of the dust inside the envelope, allowing us to identify different components, the most interesting of which is a very extended component (up to 1 pc) that may be related to a region where the slow expanding envelope is interacting with the surrounding interstellar medium.
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RP Umana, G (reprint author), Osserv Astrofis Catania, INAI, I-95123 Catania, Italy.
EM grazia.umana@oact.inaf.it
RI Tomasi, Maurizio/I-1234-2016; Casassus, Simon/I-8609-2016; Novikov,
   Igor/N-5098-2015; Colombo, Loris/J-2415-2016; Nati,
   Federico/I-4469-2016; popa, lucia/B-4718-2012; Piacentini,
   Francesco/E-7234-2010; Atrio-Barandela, Fernando/A-7379-2017; Stolyarov,
   Vladislav/C-5656-2017; Valiviita, Jussi/A-9058-2016; Toffolatti,
   Luigi/K-5070-2014; Mazzotta, Pasquale/B-1225-2016; Kurki-Suonio,
   Hannu/B-8502-2016; Lahteenmaki, Anne/L-5987-2013; Vielva,
   Patricio/F-6745-2014; Barreiro, Rita Belen/N-5442-2014; Lopez-Caniego,
   Marcos/M-4695-2013; Gonzalez-Nuevo, Joaquin/I-3562-2014; Gruppuso,
   Alessandro/N-5592-2015; Novikov, Dmitry/P-1807-2015; Remazeilles,
   Mathieu/N-1793-2015
OI Tomasi, Maurizio/0000-0002-1448-6131; Colombo,
   Loris/0000-0003-4572-7732; Nati, Federico/0000-0002-8307-5088;
   Piacentini, Francesco/0000-0002-5444-9327; Atrio-Barandela,
   Fernando/0000-0002-2130-2513; Stolyarov, Vladislav/0000-0001-8151-828X;
   Trombetti, Tiziana/0000-0001-5166-2467; Rubino-Martin, Jose
   Alberto/0000-0001-5289-3021; Ricciardi, Sara/0000-0002-3807-4043;
   Valiviita, Jussi/0000-0001-6225-3693; Toffolatti,
   Luigi/0000-0003-2645-7386; Mazzotta, Pasquale/0000-0002-5411-1748;
   Kurki-Suonio, Hannu/0000-0002-4618-3063; Vielva,
   Patricio/0000-0003-0051-272X; Barreiro, Rita Belen/0000-0002-6139-4272;
   Gonzalez-Nuevo, Joaquin/0000-0003-1354-6822; Gruppuso,
   Alessandro/0000-0001-9272-5292; Savini, Giorgio/0000-0003-4449-9416;
   Juvela, Mika/0000-0002-5809-4834; Zacchei, Andrea/0000-0003-0396-1192;
   Hivon, Eric/0000-0003-1880-2733; Lilje, Per/0000-0003-4324-7794;
   Paoletti, Daniela/0000-0003-4761-6147; Leto, Paolo/0000-0003-4864-2806;
   Cuttaia, Francesco/0000-0001-6608-5017; Huffenberger,
   Kevin/0000-0001-7109-0099; Burigana, Carlo/0000-0002-3005-5796; Bouchet,
   Francois/0000-0002-8051-2924; Villa, Fabrizio/0000-0003-1798-861X;
   TERENZI, LUCA/0000-0001-9915-6379; Matarrese,
   Sabino/0000-0002-2573-1243; Galeotta, Samuele/0000-0002-3748-5115;
   WANDELT, Benjamin/0000-0002-5854-8269; Umana,
   Grazia/0000-0002-6972-8388; Scott, Douglas/0000-0002-6878-9840; Buemi,
   Carla Simona/0000-0002-7288-4613; Frailis, Marco/0000-0002-7400-2135;
   Lopez-Caniego, Marcos/0000-0003-1016-9283; Gregorio,
   Anna/0000-0003-4028-8785; Polenta, Gianluca/0000-0003-4067-9196;
   Finelli, Fabio/0000-0002-6694-3269; De Zotti,
   Gianfranco/0000-0003-2868-2595; Sandri, Maura/0000-0003-4806-5375;
   Franceschi, Enrico/0000-0002-0585-6591; Morgante,
   Gianluca/0000-0001-9234-7412; Peel, Mike/0000-0003-3412-2586; Masi,
   Silvia/0000-0001-5105-1439; de Bernardis, Paolo/0000-0001-6547-6446;
   Remazeilles, Mathieu/0000-0001-9126-6266
FU ESA; CNES (France); CNRS/INSU-IN2P3-INP (France); ASI (Italy); CNR
   (Italy); INAF (Italy); NASA (USA); DoE (USA); STFC (UK); UKSA (UK); CSIC
   (Spain); MICINN (Spain); JA (Spain); RES (Spain); Tekes (Finland); AoF
   (Finland); CSC (Finland); DLR (Germany); MPG (Germany); CSA (Canada);
   DTU Space (Denmark); SER/SSO (Switzerland); RCN (Norway); SFI (Ireland);
   FCT/MCTES (Portugal); PRACE (EU); Spanish Consejo Superior de
   Investigaciones Cientificas; European Social Fund; Spanish MICINN
   [AYA2009-07304, CSD2009-00038]
FX The development of Planck has been supported by: ESA; CNES and
   CNRS/INSU-IN2P3-INP (France); ASI, CNR, and INAF (Italy); NASA and DoE
   (USA); STFC and UKSA (UK); CSIC, MICINN, JA and RES (Spain); Tekes, AoF
   and CSC (Finland); DLR and MPG (Germany); CSA (Canada); DTU Space
   (Denmark); SER/SSO (Switzerland); RCN (Norway); SFI (Ireland); FCT/MCTES
   (Portugal); and PRACE (EU). A description of the Planck Collaboration
   and a list of its members, including the technical or scientific
   activities in which they have been involved, can be found at
   http://www.sciops.esa.int/index.php?project=planck&page=Planck_Collabora
   tion The National Radio Astronomy Observatory is a facility of the
   National Science Foundation operated under cooperative agreement by
   Associated Universities, Inc. L. Cerrigone acknowledges funding from the
   Spanish Consejo Superior de Investigaciones Cientificas through a
   JAE-Doc research contract, co-funded by the European Social Fund. L. C.
   thanks the Spanish MICINN for funding support through grants
   AYA2009-07304 and CSD2009-00038.
NR 173
TC 0
Z9 0
U1 2
U2 15
PU EDP SCIENCES S A
PI LES ULIS CEDEX A
PA 17, AVE DU HOGGAR, PA COURTABOEUF, BP 112, F-91944 LES ULIS CEDEX A,
   FRANCE
SN 0004-6361
EI 1432-0746
J9 ASTRON ASTROPHYS
JI Astron. Astrophys.
PD JAN
PY 2015
VL 573
AR A6
DI 10.1051/0004-6361/201423836
PG 17
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA AX4KJ
UT WOS:000346901300016
ER

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   Genzel, R.
   Grogin, N. A.
   Kocevski, D. D.
   Koekemoer, A. M.
   Koo, D. C.
   Lotz, J. M.
   Magnelli, B.
   Maiolino, R.
   Mozena, M.
   Mullaney, J. R.
   Papovich, C. J.
   Popesso, P.
   Tacconi, L. J.
   Trump, J. R.
   Avadhuta, S.
   Bassett, R.
   Bell, A.
   Bernyk, M.
   Bournaud, F.
   Cassata, P.
   Cheung, E.
   Croton, D.
   Donley, J.
   DeGroot, L.
   Guedes, J.
   Hathi, N.
   Herrington, J.
   Hilton, M.
   Lai, K.
   Lani, C.
   Martig, M.
   McGrath, E.
   Mutch, S.
   Mortlock, A.
   McPartland, C.
   O'Leary, E.
   Peth, M.
   Pillepich, A.
   Poole, G.
   Snyder, D.
   Straughn, A.
   Telford, O.
   Tonini, C.
   Wandro, P.
TI The host galaxies of X- ray selected active galactic nuclei to z=2.5:
   Structure, star formation, and their relationships from CANDELS and
   Herschel/PACS
SO ASTRONOMY & ASTROPHYSICS
LA English
DT Article
DE galaxies: active; galaxies: structure; galaxies: star formation;
   surveys; methods: statistical; X-rays: galaxies
ID SIMILAR-TO 2; DEEP FIELD-SOUTH; DIGITAL SKY SURVEY; SUPERMASSIVE
   BLACK-HOLES; ULTRALUMINOUS INFRARED GALAXIES; SPECTRAL
   ENERGY-DISTRIBUTIONS; EXTRAGALACTIC LEGACY SURVEY; HIGH-REDSHIFT
   GALAXIES; MERGER-AGN CONNECTION; MASSIVE GALAXIES
AB We study the relationship between the structure and star formation rate (SFR) of X-ray selected low and moderate luminosity active galactic nuclei (AGNs) in the two Chandra Deep Fields, using Hubble Space Telescope imaging from the Cosmic Assembly Near Infrared Extragalactic Legacy Survey (CANDELS) and deep far-infrared maps from the PEP+GOODS-Herschel survey. We derive detailed distributions of structural parameters and FIR luminosities from carefully constructed control samples of galaxies, which we then compare to those of the AGNs. At z similar to 1, AGNs show slightly diskier light profiles than massive inactive (non-AGN) galaxies, as well as modestly higher levels of gross galaxy disturbance (as measured by visual signatures of interactions and clumpy structure). In contrast, at z similar to 2, AGNs show similar levels of galaxy disturbance as inactive galaxies, but display a red central light enhancement, which may arise from a more pronounced bulge in AGN hosts or extinguished nuclear light. We undertake a number of tests of both these alternatives, but our results do not strongly favor one interpretation over the other. The mean SFR and its distribution among AGNs and inactive galaxies are similar at z > 1.5. At z < 1, however, clear and significant enhancements are seen in the SFRs of AGNs with bulge-dominated light profiles. These trends suggest an evolution in the relation between nuclear activity and host properties with redshift, towards a minor role for mergers and interactions at z > 1.5.
C1 [Rosario, D. J.; Lang, P.; Wuyts, S.; Lutz, D.; Berta, S.; Genzel, R.; Tacconi, L. J.] Max Planck Inst Extraterr Phys MPE, D-85741 Garching, Germany.
   [McIntosh, D. H.] Univ Missouri, Dept Phys & Astron, Kansas City, MO 64110 USA.
   [van der Wel, A.; O'Leary, E.] Max Planck Inst Astron, D-69117 Heidelberg, Germany.
   [Kartaltepe, J.] Natl Opt Astron Observ, Tucson, AZ 85719 USA.
   [Santini, P.] Osserv Astron Roma, INAF, I-00040 Monte Porzio Catone, Italy.
   [Rafelski, M.] CALTECH, Infrared Proc & Anal Ctr, Pasadena, CA USA.
   [Alexander, D. M.] Univ Durham, Dept Phys, Durham DH1 3LE, England.
   [Bauer, F. E.] Pontificia Univ Catolica Chile, Inst Astrofis, Fac Fis, Santiago 22, Chile.
   [Bell, E. F.; Bell, A.; Herrington, J.] Univ Michigan, Dept Astron, Ann Arbor, MI 48109 USA.
   [Brandt, W. N.; Trump, J. R.] Penn State Univ, Dept Astron & Astrophys, University Pk, PA 16802 USA.
   [Conselice, C. J.; Mortlock, A.] Univ Nottingham, Sch Phys & Astron, Nottingham NG7 2RD, England.
   [Dekel, A.] Hebrew Univ Jerusalem, Racah Inst Phys, IL-91904 Jerusalem, Israel.
   [Faber, S. M.; Koo, D. C.; Mozena, M.; Cheung, E.; Lai, K.; Snyder, D.; Wandro, P.] Univ Calif Santa Cruz, Univ Calif Observ, Lick Observ, Santa Cruz, CA 95064 USA.
   [Ferguson, H. C.; Grogin, N. A.; Koekemoer, A. M.; Lotz, J. M.; Avadhuta, S.] Space Telescope Sci Inst, Baltimore, MD 21218 USA.
   [Kocevski, D. D.] Univ Kentucky, Dept Phys & Astron, Lexington, KY 40506 USA.
   [Magnelli, B.] Argelander Inst Astron, D-53121 Bonn, Germany.
   [Maiolino, R.] Univ Cambridge, Kavli Inst Cosmol, Cambridge CB3 OHA, England.
   [Maiolino, R.] Univ Cambridge, Cavendish Lab, Cambridge CB3 OHE, England.
   [Mullaney, J. R.] Univ Sheffield, Dept Phys & Astron, Sheffield S3 7RH, S Yorkshire, England.
   [Papovich, C. J.] Texas A&M Univ, Dept Phys & Astron, College Stn, TX USA.
   [Popesso, P.] Tech Univ Munich, Exzellenzcluster Universe, D-85748 Garching, Germany.
   [Villforth, C.] Univ St Andrews, Sch Phys & Astron, SUPA, St Andrews KY16 9SS, Fife, Scotland.
   [Bauer, F. E.] Space Sci Inst, Boulder, CO 80301 USA.
   [Bassett, R.; Bernyk, M.; Croton, D.; Martig, M.; Mutch, S.; Poole, G.; Tonini, C.] Swinburne Univ Technol, Ctr Astrophys & Supercomp, Hawthorn, Vic 3122, Australia.
   [Bournaud, F.] Univ Paris Diderot, CEA DSM Irfu CNRS, Lab AIM Paris Saclay, Gif Sur Yvette, France.
   [Cassata, P.] Univ Valparaiso, Fac Ciencias, Inst Fis & Astron, Valparaiso, Chile.
   [Donley, J.; Lani, C.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
   [DeGroot, L.] Univ Calif Riverside, Dept Phys & Astron, Riverside, CA 92521 USA.
   [Guedes, J.] ETH, Inst Astron, CH-8093 Zurich, Switzerland.
   [Hathi, N.] Aix Marseille Univ, CNRS, LAM, UMR 7326, F-13388 Marseille, France.
   [Hilton, M.] Univ KwaZulu Natal, Sch Math Stat & Comp Sci, ZA-4041 Durban, South Africa.
   [McGrath, E.] Colby Coll, Dept Phys & Astron, Waterville, ME 04901 USA.
   [McPartland, C.] Univ Hawaii, Inst Astron, Honolulu, HI 96822 USA.
   [O'Leary, E.] Macalester Coll, Dept Phys & Astron, St Paul, MN 55105 USA.
   [Peth, M.] Johns Hopkins Univ, Dept Phys & Astron, Baltimore, MD 21218 USA.
   [Pillepich, A.] Harvard Smithsonian Ctr Astrophys, Cambridge, MA 02138 USA.
   [Straughn, A.] NASA, Goddard Space Flight Ctr, Greenbelt, MD USA.
   [Telford, O.] Univ Washington, Dept Astron, Seattle, WA 98195 USA.
   [Villforth, C.] Univ Florida, Dept Astron, Gainesville, FL 32611 USA.
RP Rosario, DJ (reprint author), Max Planck Inst Extraterr Phys MPE, Postfach 1312, D-85741 Garching, Germany.
EM rosario@mpe.mpg.de
RI Brandt, William/N-2844-2015; Hathi, Nimish/J-7092-2014; 
OI Bell, Eric/0000-0002-5564-9873; Koekemoer, Anton/0000-0002-6610-2048;
   Brandt, William/0000-0002-0167-2453; Hathi, Nimish/0000-0001-6145-5090;
   Cheung, Edmond/0000-0001-8546-1428; Martig, Marie/0000-0001-5454-1492;
   Santini, Paola/0000-0002-9334-8705
FU NASA [NAS5-26555]; BMVIT (Austria); ESA-PRODEX (Belgium); CEA/CNES
   (France); DLR (Germany); ASI (Italy); CICYT/MCYT (Spain); Basal-CATA
   [PFB-06/2007]; CONICYT-Chile (through FONDECYT) [1101024];
   Gemini-CONICYT [32120003]; "EMBIGGEN" Anillo [ACT1101]; Millennium
   Institute of Astrophysics (MAS) [IC120009]; Iniciativa Cientifica
   Milenio del Ministerio de Economia, Fomento y Turismo; Science and
   Technology Facilities Council (STFC) [ST/I001573/1]; Leverhulme Trust
FX This work is based on observations taken by the CANDELS Multi-Cycle
   Treasury Program with the NASA/ESA HST, which is operated by the
   Association of Universities for Research in Astronomy, Inc., under NASA
   contract NAS5-26555. PACS has been developed by a consortium of
   institutes led by MPE (Germany) and including UVIE (Austria); KUL, CSL,
   IMEC (Belgium); CEA, OAMP (France); MPIA (Germany); IFSI, OAP/AOT,
   OAA/CAISMI, LENS, SISSA (Italy); IAC (Spain). This development has been
   supported by the funding agencies BMVIT (Austria), ESA-PRODEX (Belgium),
   CEA/CNES (France), DLR (Germany), ASI (Italy), and CICYT/MCYT (Spain).
   F.E.B. acknowledges support from Basal-CATA PFB-06/2007, CONICYT-Chile
   (through FONDECYT 1101024, Gemini-CONICYT 32120003, "EMBIGGEN" Anillo
   ACT1101), and Project IC120009 "Millennium Institute of Astrophysics
   (MAS)", funded by the Iniciativa Cientifica Milenio del Ministerio de
   Economia, Fomento y Turismo. D.M.A. acknowledges support from the
   Science and Technology Facilities Council (STFC) grant ST/I001573/1 and
   the Leverhulme Trust. We thank Victoria Bruce for helpful discussion.
NR 125
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PI LES ULIS CEDEX A
PA 17, AVE DU HOGGAR, PA COURTABOEUF, BP 112, F-91944 LES ULIS CEDEX A,
   FRANCE
SN 1432-0746
J9 ASTRON ASTROPHYS
JI Astron. Astrophys.
PD JAN
PY 2015
VL 573
AR A85
DI 10.1051/0004-6361/201423782
PG 24
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA AX4KJ
UT WOS:000346901300013
ER

PT J
AU Yang, CY
   Liu, SM
   Fang, J
   Li, H
AF Yang, Chuyuan
   Liu, Siming
   Fang, Jun
   Li, Hui
TI The structure of TeV-bright shell-type supernova remnants
SO ASTRONOMY & ASTROPHYSICS
LA English
DT Article
DE turbulence; shock waves; radiation mechanisms: non-thermal
ID SNR RX J1713.7-3946; GAMMA-RAY EMISSION; LARGE-AREA TELESCOPE;
   STOCHASTIC ELECTRON ACCELERATION; MAGNETIC-FIELD AMPLIFICATION; RCW 86;
   COSMIC-RAYS; HESS J1731-347; SYNCHROTRON EMISSION; SHOCK-WAVE
AB Aims. Two-dimensional magnetohydrodynamic (MHD) simulations are used to model the emission properties of TeV-bright shell-type supernova remnants (SNRs) and to explore their nature.
   Methods. In the leptonic scenario for the TeV emission, the.-ray emission is produced via inverse Compton scattering of background soft photons by high-energy electrons accelerated by the shocks of the SNRs. In a previous paper, we showed that since the energy densities of the cosmic microwave background radiation and that of the IR/optical background photons are much higher than that of the photons produced by the same high-energy electrons via the synchrotron process, the observed correlation between X-ray and TeV brightness of SNR RXJ1713.7-3946 can be readily explained with the assumption that the energy density of relativistic electrons is proportional to that of the magnetic field. The TeV emissivity is therefore proportional to the magnetic field energy density and MHD simulations can be used to model the TeV structure of such remnants directly. Two-dimensional MHD simulations for SNRs are then performed under the assumption that the ambient interstellar medium is turbulent with the magnetic field and density fluctuations, following a Kolmogorov-like power-law spectrum.
   Results. (1) As expected, these simulations confirm early 1D and 2D modelings of these sources, namely the hydrodynamical evolution of the shock waves and amplification of magnetic field by Rayleigh-Taylor convective flows and by shocks propagating in a turbulent medium; (2) we reproduce rather complex morphological structure for.-rays, for example, the bright thin rim and significant asymmetry, suggesting intrinsic variations of the source morphology not related to the structure of the progenitor and environment; and (3) the observed radial profile of several remnants are well reproduced with an ambient medium density of 0.1-1 cm(-3). An even lower ambient density leads to a sharper drop of the TeV brightness with radius than what is observed near the outer edge of these remnants.
   Conclusions. In a turbulent background medium, we can reproduce the observed characteristics of several shell-type TeV SNRs with reasonable parameters except for a higher ambient density than that inferred from X-ray observations.
C1 [Yang, Chuyuan] Chinese Acad Sci, Yunnan Observ, Kunming 650011, Peoples R China.
   [Yang, Chuyuan] Chinese Acad Sci, Key Lab Struct & Evolut Celestial Objects, Kunming 650011, Peoples R China.
   [Liu, Siming] Chinese Acad Sci, Purple Mt Observ, Key Lab Dark Matter & Space Astron, Nanjing 210008, Jiangsu, Peoples R China.
   [Fang, Jun] Yunnan Univ, Dept Astron, Kunming 650091, Peoples R China.
   [Li, Hui] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Yang, CY (reprint author), Chinese Acad Sci, Yunnan Observ, Kunming 650011, Peoples R China.
EM chyy@ynao.ac.cn; liusm@pmo.ac.cn; fangjun@ynu.edu.cn
FU Strategic Priority Research Program, the Emergence of Cosmological
   Structures, of the Chinese Academy of Sciences [XDB09000000]; NSFC
   [11163006, 11173064, 11233001, 11233008, 11103016]; Key Project of
   Chinese Ministry of Education [212160]; LDRD program at LANL
FX We thank Dr. Fan Guo for providing a code to generate turbulent ISM.
   This work is partially support by the Strategic Priority Research
   Program, the Emergence of Cosmological Structures, of the Chinese
   Academy of Sciences, Grant No. XDB09000000, NSFC grants: 11163006,
   11173064, 11233001, and 11233008. Fang is supported by the NSFC grant
   (11103016), and by the Key Project of Chinese Ministry of Education
   (212160). H.L. is supported by the LDRD program at LANL.
NR 56
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PI LES ULIS CEDEX A
PA 17, AVE DU HOGGAR, PA COURTABOEUF, BP 112, F-91944 LES ULIS CEDEX A,
   FRANCE
SN 0004-6361
EI 1432-0746
J9 ASTRON ASTROPHYS
JI Astron. Astrophys.
PD JAN
PY 2015
VL 573
AR A37
DI 10.1051/0004-6361/201424667
PG 6
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA AX4KJ
UT WOS:000346901300065
ER

PT J
AU Kulkarni, S
   Sobhani, N
   Miller-Schulze, JP
   Shafer, MM
   Schauer, JJ
   Solomon, PA
   Saide, PE
   Spak, SN
   Cheng, YF
   van der Gon, HACD
   Lu, Z
   Streets, DG
   Janssens-Maenhout, G
   Wiedinmyer, C
   Lantz, J
   Artamonova, M
   Chen, B
   Imashev, S
   Sverdlik, L
   Deminter, JT
   Adhikary, B
   D'Allura, A
   Wei, C
   Carmichael, GR
AF Kulkarni, S.
   Sobhani, N.
   Miller-Schulze, J. P.
   Shafer, M. M.
   Schauer, J. J.
   Solomon, P. A.
   Saide, P. E.
   Spak, S. N.
   Cheng, Y. F.
   van der Gon, H. A. C. Denier
   Lu, Z.
   Streets, D. G.
   Janssens-Maenhout, G.
   Wiedinmyer, C.
   Lantz, J.
   Artamonova, M.
   Chen, B.
   Imashev, S.
   Sverdlik, L.
   Deminter, J. T.
   Adhikary, B.
   D'Allura, A.
   Wei, C.
   Carmichael, G. R.
TI Source sector and region contributions to BC and PM2.5 in Central Asia
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID TERM CLIMATE-CHANGE; AIR-QUALITY; CARBONACEOUS AEROSOL; HUMAN HEALTH;
   PLUME RISE; EMISSIONS; MODEL; DISTRIBUTIONS; TRANSPORT; INCLUSION
AB Particulate matter (PM) mass concentrations, seasonal cycles, source sector, and source region contributions in Central Asia (CA) are analyzed for the period April 2008-July 2009 using the Sulfur Transport and dEposition Model (STEM) chemical transport model and modeled meteorology from the Weather Research and Forecasting (WRF) model. Predicted aerosol optical depth (AOD) values (annual mean value similar to 0.2) in CA vary seasonally, with lowest values in the winter. Surface PM2.5 concentrations (annual mean value similar to 10 mu g m(3)) also exhibit a seasonal cycle, with peak values and largest variability in the spring/summer, and lowest values and variability in the winter (hourly values from 2 to 90 mu g m(3)). Surface concentrations of black carbon (BC) (mean value similar to 0.1 mu g m(-3)) show peak values in the winter. The simulated values are compared to surface measurements of AOD as well as PM2.5, PM10, BC, and organic carbon (OC) mass concentrations at two regional sites in Kyrgyzstan (Lidar Station Teplokluchenka (LST) and Bishkek). The predicted values of AOD and PM mass concentrations and their seasonal cycles are fairly well captured. The carbonaceous aerosols are underpredicted in winter, and analysis suggests that the winter heating emissions are underestimated in the current inventory.
   Dust, from sources within and outside CA, is a significant component of the PM mass and drives the seasonal cycles of PM and AOD. On an annual basis, the power and industrial sectors are found to be the most important contributors to the anthropogenic portion of PM2.5. Residential combustion and transportation are shown to be the most important sectors for BC. Biomass burning within and outside the region also contributes to elevated PM and BC concentrations. The analysis of the transport pathways and the variations in particulate matter mass and composition in CA demonstrates that this region is strategically located to characterize regional and intercontinental transport of pollutants. Aerosols at these sites are shown to reflect dust, biomass burning, and anthropogenic sources from Europe; South, East, and Central Asia; and Russia depending on the time period.
   Simulations for a reference 2030 emission scenario based on pollution abatement measures already committed to in current legislation show that PM2.5 and BC concentrations in the region increase, with BC growing more than PM2.5 on a relative basis. This suggests that both the health impacts and the climate warming associated with these particles may increase over the next decades unless additional control measures are taken. The importance of observations in CA to help characterize the changes that are rapidly taking place in the region are discussed.
C1 [Kulkarni, S.; Sobhani, N.; Saide, P. E.; Spak, S. N.; Cheng, Y. F.; Adhikary, B.; Wei, C.; Carmichael, G. R.] Univ Iowa, Ctr Global & Reg Environm Res, Iowa City, IA 52242 USA.
   [Sobhani, N.; Carmichael, G. R.] Univ Iowa, Dept Chem & Biochem Engn, Iowa City, IA 52242 USA.
   [Miller-Schulze, J. P.; Shafer, M. M.; Schauer, J. J.; Deminter, J. T.] Wisconsin State Lab Hyg, Madison, WI 53718 USA.
   [Miller-Schulze, J. P.; Shafer, M. M.; Schauer, J. J.] Univ Wisconsin, Environm Chem & Technol Program, Madison, WI 53706 USA.
   [Solomon, P. A.] US EPA, Off Res & Dev, Las Vegas, NV 89193 USA.
   [Spak, S. N.; Lu, Z.] Univ Iowa, Publ Policy Ctr, Iowa City, IA 52242 USA.
   [van der Gon, H. A. C. Denier] TNO, NL-3584 CB Utrecht, Netherlands.
   [Streets, D. G.] Argonne Natl Lab, Decis & Informat Sci Div, Argonne, IL 60439 USA.
   [Janssens-Maenhout, G.] European Commiss, Joint Res Ctr, IES, I-21027 Ispra, Italy.
   [Wiedinmyer, C.] Natl Ctr Atmospher Res, Boulder, CO 80307 USA.
   [Lantz, J.] US EPA, Off Radiat & Indoor Air, Las Vegas, NV 89193 USA.
   [Artamonova, M.] Russian Acad Sci, Inst Atmospher Phys, Moscow 109017, Russia.
   [Chen, B.; Imashev, S.; Sverdlik, L.] Kyrgyz Russian Slav Univ, Bishkek 720000, Kyrgyzstan.
   [D'Allura, A.] ARIANET, I-20128 Milan, Italy.
RP Sobhani, N (reprint author), Univ Iowa, Ctr Global & Reg Environm Res, Iowa City, IA 52242 USA.
EM negin-sobhani@uiowa.edu; gcarmich@engineering.uiowa.edu
RI Spak, Scott/B-7331-2008; wei, chao/E-4379-2011; Imashev,
   Sanjar/I-7667-2016; Cheng, Yafang/F-9362-2010
OI Spak, Scott/0000-0002-8545-1411; Imashev, Sanjar/0000-0003-3293-3764;
   Cheng, Yafang/0000-0003-4912-9879
FU US Environmental Protection Agency through its Office of Research and
   Development; International Science & Technology Center (ISTC) [3715];
   EPA [RD-83503701-0]; NASA [NNX08AH56G]; NSF [1049140]; NCRR
   [UL1RR024979]; Fulbright-CONICYT [15093810]
FX The US Environmental Protection Agency through its Office of Research
   and Development funded this study and collaborated in the research
   described here as a component of the International Science & Technology
   Center (ISTC) project no. 3715 (Transcontinental Transport of Air
   Pollution from Central Asia to the US). The University of Iowa
   activities were also supported in part by the following grants: EPA
   (RD-83503701-0), NASA (NNX08AH56G), NSF (1049140), NCRR (UL1RR024979),
   and Fulbright-CONICYT (15093810). The contents of this study are solely
   the responsibility of the authors and do not necessarily represent the
   official views of the funding institutions. This manuscript has been
   subjected to US EPA review and approved for publication. We thank all
   the PIs and their staff for establishing and maintaining the AERONET
   sites that have been used in this study. We would also like to
   acknowledge the Network Center for EANET and the EMEP Chemical
   Coordinating Centre for the PM<INF>10</INF> measurements used in this
   study.
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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 4
BP 1683
EP 1705
DI 10.5194/acp-15-1683-2015
PG 23
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CB7IP
UT WOS:000349800500008
ER

PT J
AU Jensen, MP
   Toto, T
   Troyan, D
   Ciesielski, PE
   Holdridge, D
   Kyrouac, J
   Schatz, J
   Zhang, Y
   Xie, S
AF Jensen, M. P.
   Toto, T.
   Troyan, D.
   Ciesielski, P. E.
   Holdridge, D.
   Kyrouac, J.
   Schatz, J.
   Zhang, Y.
   Xie, S.
TI The Midlatitude Continental Convective Clouds Experiment (MC3E) sounding
   network: operations, processing and analysis
SO ATMOSPHERIC MEASUREMENT TECHNIQUES
LA English
DT Article
ID MEASUREMENT ARM PROGRAM; ATMOSPHERIC RADIATION; WATER-VAPOR; MICROWAVE
   RADIOMETERS; MOISTURE BUDGETS; HEAT; GPS; RADIOSONDE; IOP
AB The Midlatitude Continental Convective Clouds Experiment (MC3E) took place during the spring of 2011 centered in north-central Oklahoma, USA. The main goal of this field campaign was to capture the dynamical and microphysical characteristics of precipitating convective systems in the US Central Plains. A major component of the campaign was a six-site radiosonde array designed to capture the large-scale variability of the atmospheric state with the intent of deriving model forcing data sets. Over the course of the 46-day MC3E campaign, a total of 1362 radiosondes were launched from the enhanced sonde network. This manuscript provides details on the instrumentation used as part of the sounding array, the data processing activities including quality checks and humidity bias corrections and an analysis of the impacts of bias correction and algorithm assumptions on the determination of convective levels and indices. It is found that corrections for known radiosonde humidity biases and assumptions regarding the characteristics of the surface convective parcel result in significant differences in the derived values of convective levels and indices in many soundings. In addition, the impact of including the humidity corrections and quality controls on the thermodynamic profiles that are used in the derivation of a large-scale model forcing data set are investigated. The results show a significant impact on the derived large-scale vertical velocity field illustrating the importance of addressing these humidity biases.
C1 [Jensen, M. P.; Toto, T.; Troyan, D.] Brookhaven Natl Lab, Upton, NY 11973 USA.
   [Ciesielski, P. E.] Colorado State Univ, Ft Collins, CO 80523 USA.
   [Holdridge, D.; Kyrouac, J.] Argonne Natl Lab, Argonne, IL 60439 USA.
   [Schatz, J.] ARM Climate Res Facil, Billings, OK USA.
   [Zhang, Y.; Xie, S.] Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Jensen, MP (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA.
EM mjensen@bnl.gov
RI Xie, Shaocheng/D-2207-2013; Zhang, Yunyan/F-9783-2011; Measurement,
   Global/C-4698-2015
OI Xie, Shaocheng/0000-0001-8931-5145; 
FU Office of Biological and Environmental Research of the US Department of
   Energy as part of the Atmospheric Radiation Measurement program;
   Atmospheric Systems Research Program; Earth System Modeling Program;
   NASA PPM [NNX13AF74G]
FX The authors wish to thank the program managers of the DOE ARM program,
   Wanda Ferrell, and the NASA GPM program, Ramash Karkar and Arthur Hou,
   for their support of the MC3E field campaign. We also wish to
   acknowledge the scientists and staff that participated in the deployment
   stage of the MC3E field campaign, particularly those who contributed to
   the radiosonde activities including Mike Bobbitt, Phil Cardwell, Debi
   Chaney, Marilyn Dowell, Mary Green, Shawn Muegge, Sandra Schovanec, Mike
   Shaffer, Lynda Theilen, James Cunningham, James Rowland, Robin Moore,
   Leah Nelson, Jim Callison, Cris Alvarez, Tony Newman, Seth Galemore,
   Parker Huitt, Kenneth Crick, Donald Cook, Clydie Prince, Tracy Messer,
   John Duncan, Cameron Summers, Raymond Cline, Bruce Sewell, Tim Ahlstrom,
   Daniel Harnos, Kim Reed, Joseph Wegman, Melissa Peterson, Tristan Hall,
   Peter Patina, Matthew Grey, Matthew Dawson, Robert Seigel, Tiffany
   Meyer, Elizabeth Thompson, Cort Sholten. Participation by BNL scientists
   has been supported by the Office of Biological and Environmental
   Research of the US Department of Energy as part of the Atmospheric
   Radiation Measurement program, the Atmospheric Systems Research Program
   and the Earth System Modeling Program. Paul Ciesielski acknowledges his
   support from the NASA PPM grant NNX13AF74G.
NR 45
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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 1
BP 421
EP 434
DI 10.5194/amt-8-421-2015
PG 14
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CA5WD
UT WOS:000348977600031
ER

PT J
AU Wang, LC
   Stowers, KJ
   Zugic, B
   Biener, MM
   Biener, J
   Friend, CM
   Madix, RJ
AF Wang, Lu-Cun
   Stowers, Kara J.
   Zugic, Branko
   Biener, Monika M.
   Biener, Juergen
   Friend, Cynthia M.
   Madix, Robert J.
TI Methyl ester synthesis catalyzed by nanoporous gold: from 10(-9) Torr to
   1 atm
SO CATALYSIS SCIENCE & TECHNOLOGY
LA English
DT Article
ID AEROBIC OXIDATION; COUPLING REACTIONS; LOW-TEMPERATURE; CO OXIDATION;
   AU(111); SURFACE; ALDEHYDES; ALCOHOLS; METHANOL; PRODUCTS
AB The oxidative coupling reaction of aldehydes with methanol occurs in the vapor phase over a support-free nanoporous gold (npAu) catalyst over a wide pressure range-from 10(-9) Torr to 1 atm. The dependence of the aldehyde-to-ester reaction rate on the oxygen, methanol and aldehyde partial pressures suggests that the rate-limiting step for coupling is the reaction of the aldehyde with surface sites saturated with adsorbed methoxy. Stable catalyst activity is achieved for aldehyde-methanol coupling in flowing reactant mixtures at 70 degrees C. While the conditioned npAu catalyst exhibits high selectivity for methanol-aldehyde coupling, its activity for the self-coupling reaction of methanol to methyl formate is reduced by the exposure to the alcohol-aldehyde mixture in a manner that is consistent with the buildup of spectator species. The activity for methanol self-coupling can be regenerated by extended exposure to flowing methanol, CO and O-2 at 70 degrees C. Overall, the observed catalytic esterification is consistent with model studies of both the npAu catalyst and single crystal gold in ultrahigh vacuum.
C1 [Wang, Lu-Cun; Stowers, Kara J.; Zugic, Branko; Friend, Cynthia M.] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA.
   [Friend, Cynthia M.; Madix, Robert J.] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA.
   [Biener, Monika M.; Biener, Juergen] Lawrence Livermore Natl Lab, Nanoscale Synth & Characterizat Lab, Livermore, CA 94550 USA.
RP Wang, LC (reprint author), Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA.
EM friend@fas.harvard.edu
RI Wang, Lu-Cun/K-2632-2014; 
OI Wang, Lu-Cun/0000-0002-4930-8618; Stowers, Kara/0000-0003-1119-5264
FU U.S. Department of Energy, Basic Energy Sciences [FG02-84-ER13289];
   Department of Energy [DE-AC02-76SF00515, 111318]; National Science
   Foundation, Division of Chemistry, Analytical and Surface Science
   [CHE-0952790]; US DOE by LLNL [DE-AC52-07NA27344]; LDRD Program at LLNL
   [13-LW-031]
FX We gratefully acknowledge the support of the U.S. Department of Energy,
   Basic Energy Sciences, under grant no. FG02-84-ER13289 (CMF), Department
   of Energy, DE-AC02-76SF00515 (CMF, Award 111318), and the National
   Science Foundation, Division of Chemistry, Analytical and Surface
   Science (RJM) CHE-0952790. Work at LLNL was performed under the auspices
   of the US DOE by LLNL under Contract DE-AC52-07NA27344. Project
   13-LW-031 was funded by the LDRD Program at LLNL.
NR 25
TC 12
Z9 13
U1 3
U2 47
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 2
BP 1299
EP 1306
DI 10.1039/c4cy01169d
PG 8
WC Chemistry, Physical
SC Chemistry
GA CA5GW
UT WOS:000348937900073
ER

PT J
AU Yu, J
   Yan, QM
   Chen, W
   Jain, A
   Neaton, JB
   Persson, KA
AF Yu, Jie
   Yan, Qimin
   Chen, Wei
   Jain, Anubhav
   Neaton, Jeffrey B.
   Persson, Kristin A.
TI First-principles study of electronic structure and photocatalytic
   properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID VISIBLE-LIGHT; WATER OXIDATION; OXIDES; SEMICONDUCTORS; CATALYSTS;
   NICKEL; NIMNO3; NIO
AB We present a first-principles study of MnNiO3, a promising oxygen-evolution photocatalyst. Using density functional theory with the PBE + U functional and the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE), we compute and analyze the ground-state geometry and electronic structure. We find that MnNiO3 is a ferrimagnetic semiconductor with an indirect band gap, consistent with experimental observations. We also predict that MnNiO3 has promising band edge positions relative to the vacuum, with potential to straddle the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) redox potentials in aqueous solution. A detailed analysis of the band structure and density of states provides a clear explanation for why MnNiO3 has appropriate electronic properties for OER. Furthermore, comprehensive calculations of its Pourbaix diagram suggest that MnNiO3 is stable in alkaline solution at potentials relevant for oxygen evolution.
C1 [Yu, Jie] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynthesis, Berkeley, CA 94720 USA.
   [Yu, Jie; Chen, Wei; Jain, Anubhav; Persson, Kristin A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
   [Yu, Jie; Yan, Qimin; Neaton, Jeffrey B.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
   [Yan, Qimin; Neaton, Jeffrey B.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
   [Neaton, Jeffrey B.] Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA.
RP Persson, KA (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
EM kapersson@lbl.gov
RI Yan, Qimin/B-2147-2014; Neaton, Jeffrey/F-8578-2015; Foundry,
   Molecular/G-9968-2014; Chen, Wei/B-3045-2012
OI Neaton, Jeffrey/0000-0001-7585-6135; Chen, Wei/0000-0002-1135-7721
FU Joint Center for Artificial Photosynthesis through the U.S. Department
   of Energy, Office of Basic Energy Sciences, Materials Sciences and
   Engineering Division [DE-AC02-05CH11231]; Materials Project [EDCBEE];
   Office of Science, Office of Basic Energy Sciences
FX J.Y. was supported by the Joint Center for Artificial Photosynthesis
   through the U.S. Department of Energy, Office of Basic Energy Sciences,
   Materials Sciences and Engineering Division, under Contract No.
   DE-AC02-05CH11231. Q. Y., W. C. and A. J. were supported by the
   Materials Project (Grant No. EDCBEE). Lastly, additional computational
   resources were provided by the Department of Energy through the National
   Energy Supercomputing Center (NERSC). Portions of this work were
   performed at the Molecular Foundry was supported by the Office of
   Science, Office of Basic Energy Sciences.
NR 37
TC 2
Z9 2
U1 10
U2 80
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 14
BP 2867
EP 2870
DI 10.1039/c4cc08111k
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CB0NP
UT WOS:000349323500025
PM 25582626
ER

PT J
AU San, LK
   Bukovsky, EV
   Larson, BW
   Whitaker, JB
   Deng, SHM
   Kopidakis, N
   Rumbles, G
   Popov, AA
   Chen, YS
   Wang, XB
   Boltalina, OV
   Strauss, SH
AF San, Long K.
   Bukovsky, Eric V.
   Larson, Bryon W.
   Whitaker, James B.
   Deng, S. H. M.
   Kopidakis, Nikos
   Rumbles, Garry
   Popov, Alexey A.
   Chen, Yu-Sheng
   Wang, Xue-Bin
   Boltalina, Olga V.
   Strauss, Steven H.
TI A faux hawk fullerene with PCBM-like properties
SO CHEMICAL SCIENCE
LA English
DT Article
ID ACID METHYL-ESTER; AROMATIC-SUBSTITUTION REACTIONS; FLUORINE
   COUPLING-CONSTANTS; DENSITY-FUNCTIONAL THEORY; PLASTIC SOLAR-CELLS;
   X-RAY; NUCLEOPHILIC-SUBSTITUTION; NMR-SPECTRA; F-19 NMR; TRIFLUOROMETHYL
   DERIVATIVES
AB Reaction of C-60, C6F5CF2I, and SnH(n-Bu)(3) produced, among other unidentified fullerene derivatives, the two new compounds 1,9-C-60(CF2C6F5)H (1) and 1,9-C-60(cyclo-CF2(2-C6F4)) (2). The highest isolated yield of 1 was 35% based on C-60. Depending on the reaction conditions, the relative amounts of 1 and 2 generated in situ were as high as 85% and 71%, respectively, based on HPLC peak integration and summing over all fullerene species present other than unreacted C-60. Compound 1 is thermally stable in 1,2-dichlorobenzene (oDCB) at 160 degrees C but was rapidly converted to 2 upon addition of Sn-2(n-Bu)(6) at this temperature. In contrast, complete conversion of 1 to 2 occurred within minutes, or hours, at 25 degrees C in 90/10 (v/v) PhCN/C6D6 by addition of stoichiometric, or sub-stoichiometric, amounts of proton sponge (PS) or cobaltocene (CoCp2). DFT calculations indicate that when 1 is deprotonated, the anion C-60(CF2C6F5) can undergo facile intramolecular SNAr annulation to form 2 with concomitant loss of F . To our knowledge this is the first observation of a fullerene-cage carbanion acting as an SNAr nucleophile towards an aromatic C-F bond. The gas-phase electron affinity (EA) of 2 was determined to be 2.805(10) eV by low-temperature PES, higher by 0.12(1) eV than the EA of C-60 and higher by 0.18(1) eV than the EA of phenyl-C-61-butyric acid methyl ester (PCBM). In contrast, the relative E-1/2(0/-) values of 2 and C-60, -0.01(1) and 0.00(1) V, respectively, are virtually the same (on this scale, and under the same conditions, the E-1/2(0/-) of PCBM is -0.09 V). Time-resolved microwave conductivity chargecarrier yield x mobility values for organic photovoltaic active-layer-type blends of 2 and poly-3-hexylthiophene (P3HT) were comparable to those for equimolar blends of PCBM and P3HT. The structure of solvent-free crystals of 2 was determined by single-crystal X-ray diffraction. The number of nearest-neighbor fullerene-fullerene interactions with centroid/centroid (circle dot...circle dot) distances of <= 10.34 angstrom is significantly greater, and the average circle dot...circle dot distance is shorter, for 2 (10 nearest neighbors; ave. circle dot...circle dot distance = 10.09 angstrom) than for solvent-free crystals of PCBM (7 nearest neighbors; ave. circle dot...circle dot distance = 10.17 angstrom). Finally, the thermal stability of 2 was found to be far greater than that of PCBM.
C1 [San, Long K.; Bukovsky, Eric V.; Larson, Bryon W.; Whitaker, James B.; Boltalina, Olga V.; Strauss, Steven H.] Colorado State Univ, Dept Chem, Ft Collins, CO 80523 USA.
   [Larson, Bryon W.; Kopidakis, Nikos; Rumbles, Garry] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Deng, S. H. M.; Wang, Xue-Bin] Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA.
   [Popov, Alexey A.] Leibniz Inst Solid State & Mat Res, D-01069 Dresden, Germany.
   [Chen, Yu-Sheng] Univ Chicago, Adv Photon Source, ChemMatCARS Beamline, Argonne, IL 60439 USA.
RP Kopidakis, N (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.
EM nikos.kopidakis@nrel.gov; garry.rumbles@nrel.gov;
   a.popov@ifw-dresden.de; yschen@cars.uchicago.edu; xuebin.wang@pnnl.gov;
   olga.boltalina@colostate.edu; steven.strauss@colostate.edu
RI Popov, Alexey/A-9937-2011; Kopidakis, Nikos/N-4777-2015; 
OI Popov, Alexey/0000-0002-7596-0378; Rumbles, Garry/0000-0003-0776-1462
FU U.S. National Science Foundation [CHE-1012468, 1362302, CHE-0822838];
   Office of Basic Energy Sciences, U.S. Department of Energy
   [DE-AC02-06CH11357]; Deutsche Forschungsgemeinschaft [PO1602/I-1]; Solar
   Photochemistry Program of the U.S. Department of Energy, Office of
   Science, Office of Basic Energy Sciences [DE-AC36-0-8GO28308]
FX The authors thank the U.S. National Science Foundation (CHE-1012468 and
   1362302 to CSU and CHE-0822838 to APS), the Office of Basic Energy
   Sciences, U.S. Department of Energy (DE-AC02-06CH11357 to APS), and the
   Deutsche Forschungsgemeinschaft (Project PO1602/I-1 to IFW Dresden) for
   funding this research and the Research Computing Center at Moscow State
   University for computing time on the SKIF-Chebyshev supercomputer. The
   low-temperature photoelectron spectroscopy work was supported by the
   U.S. Department of Energy, Office of Science, Office of Basic Energy
   Sciences, Division of Chemical Sciences, Geosciences & Biosciences and
   was performed at EMSL, a national scientific user facility sponsored by
   the U.S. Department of Energy's Office of Biological and Environmental
   Research and located at PNNL. The TRMC experiments are based upon work
   supported by the Solar Photochemistry Program of the U.S. Department of
   Energy, Office of Science, Office of Basic Energy Sciences through Grant
   DE-AC36-0-8GO28308 to NREL. We also thank U. Nitzsche for computational
   assistance, Dr Brian Newell for determining the unit cell parameters of
   2 at 120 K, and the late Prof. Dr Lothar Dunsch for his unfailing
   friendship, guidance, and generous support.
NR 125
TC 1
Z9 1
U1 5
U2 38
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 3
BP 1801
EP 1815
DI 10.1039/c4sc02970d
PG 15
WC Chemistry, Multidisciplinary
SC Chemistry
GA CB7UE
UT WOS:000349832600023
ER

PT J
AU Abellan, G
   Jorda, JL
   Atienzar, P
   Varela, M
   Jaafar, M
   Gomez-Herrero, J
   Zamora, F
   Ribera, A
   Garcia, H
   Coronado, E
AF Abellan, Gonzalo
   Luis Jorda, Jose
   Atienzar, Pedro
   Varela, Maria
   Jaafar, Miriam
   Gomez-Herrero, Julio
   Zamora, Felix
   Ribera, Antonio
   Garcia, Hermenegildo
   Coronado, Eugenio
TI Stimuli-responsive hybrid materials: breathing in magnetic layered
   double hydroxides induced by a thermoresponsive molecule
SO CHEMICAL SCIENCE
LA English
DT Article
ID METAL-ORGANIC FRAMEWORKS; INTERCALATION COMPOUND; COORDINATION POLYMERS;
   THERMAL-EXPANSION; PRUSSIAN BLUE; NI-AL; AZOBENZENE; HYDROTALCITE;
   PHOTOISOMERIZATION; NANOPARTICLES
AB A hybrid magnetic multilayer material of micrometric size, with highly crystalline hexagonal crystals consisting of CoAl-LDH ferromagnetic layers intercalated with thermoresponsive 4-(4-anilinophenylazo)benzenesulfonate (AO5) molecules diluted (ratio 9 : 1) with a flexible sodium dodecylsulphate (SDS) surfactant has been obtained. The resulting material exhibits thermochromism attributable to the isomerization between the azo (prevalent at room temperature) and the hydrazone (favoured at higher temperatures) tautomers, leading to a thermomechanical response. In fact, these crystals exhibited thermally induced motion triggering remarkable changes in the crystal morphology and volume. In situ variable temperature XRD of these thin hybrids shows that the reversible change into the two tautomers is reflected in a shift of the position of the diffraction peaks at high temperatures towards lower interlayer spacing for the hydrazone form, as well as a broadening of the peaks reflecting lower crystallinity and ordering due to non-uniform spacing between the layers. These structural variations between room temperature (basal spacing (BS) = 25.91 angstrom) and 100 degrees C (BS = 25.05 angstrom) are also reflected in the magnetic properties of the layered double hydroxide (LDH) due to the variation of the magnetic coupling between the layers. Overall, our study constitutes one of the few examples showing fully reversible thermo-responsive breathing in a 2D hybrid material. In addition, the magnetic response of the hybrid can be modulated due to the thermotropism of the organic component that, by influencing the distance and in-plane correlation of the inorganic LDH, modulates the magnetism of the CoAl-LDH sheets in a certain range.
C1 [Garcia, Hermenegildo] Univ Politecn Valencia, Consejo Super Invest Cient, Inst Tecnol Quim UPV CSIC, E-46022 Valencia, Spain.
   [Abellan, Gonzalo; Ribera, Antonio; Coronado, Eugenio] Univ Valencia, Inst Ciencia Mol, Valencia 46980, Spain.
   [Luis Jorda, Jose; Atienzar, Pedro; Garcia, Hermenegildo] Univ Politecn Valencia, Consejo Super Invest Cient, Inst Tecnol Quim UPV CSIC, E-46022 Valencia, Spain.
   [Varela, Maria; Gomez-Herrero, Julio; Zamora, Felix] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37830 USA.
   [Varela, Maria] Univ Complutense Madrid, Dpt Fis Aplicada 3, E-28040 Madrid, Spain.
   [Varela, Maria] Univ Complutense Madrid, Inst Pluridisciplinar, E-28040 Madrid, Spain.
   [Jaafar, Miriam] Univ Autonoma Madrid, Ctr Invest Fis Mat Condensada, E-28049 Madrid, Spain.
   [Jaafar, Miriam; Gomez-Herrero, Julio] Univ Autonoma Madrid, Dept Fis Mat Condensada, E-28049 Madrid, Spain.
   [Zamora, Felix] Univ Autonoma Madrid, Dept Quim Inorgan, E-28049 Madrid, Spain.
RP Garcia, H (reprint author), Univ Politecn Valencia, Consejo Super Invest Cient, Inst Tecnol Quim UPV CSIC, Ave Naranjos S-N, E-46022 Valencia, Spain.
EM hgarcia@qim.upv.es; eugenio.coronado@uv.es
RI Gomez-Herrero, Julio/B-6094-2013; Jorda, Jose L./D-1334-2009; icmol,
   icmol/I-5784-2015; Atienzar, Pedro/A-2998-2009; Coronado,
   Eugenio/E-8960-2014; Ribera, Antonio/D-5583-2013; Abellan,
   Gonzalo/B-3451-2013; Zamora, Felix/E-6265-2014
OI Gomez-Herrero, Julio/0000-0001-8583-8061; Jorda, Jose
   L./0000-0002-0304-5680; Atienzar, Pedro/0000-0002-0356-021X; Ribera,
   Antonio/0000-0001-6314-7438; Abellan, Gonzalo/0000-0003-1564-6210;
   Zamora, Felix/0000-0001-7529-5120
FU EU [ERC-2009-AdG-20090325, FP7/2013-IEF-627386]; EU (ERC) [239739];
   Spanish Ministerio de Economia y Competitividad [MAT2011-22785,
   MAT2012-38567-C02-01, MAT2013-46753-C2, CTQ-2011-26507, CSD2009-00050,
   SEV-2012-0267]; Generalitat Valenciana (PROMETEO program); Generalitat
   Valenciana (ISIC-Nano program); VLC/Campus Microcluster "Functional
   Nanomaterials and Nanodevices"; US Department of Energy, Office of
   Science, Basic Energy Sciences, Materials Sciences and Engineering
   Division; Spanish MINECO
FX Financial support from the EU (SpinMol Advanced Grant
   ERC-2009-AdG-20090325 and ERC Starting Investigator Award
   STEMOX#239739), the Spanish Ministerio de Economia y Competitividad
   (Projects with FEDER cofinancing MAT2011-22785, MAT2012-38567-C02-01,
   MAT2013-46753-C2, CTQ-2011-26507, Consolider-Ingenio 2010-Multicat
   CSD2009-00050, and Severo Ochoa Program SEV-2012-0267), Generalitat
   Valenciana (PROMETEO and ISIC-Nano programs), and VLC/Campus
   Microcluster "Functional Nanomaterials and Nanodevices" is gratefully
   acknowledged. This work was sponsored by US Department of Energy, Office
   of Science, Basic Energy Sciences, Materials Sciences and Engineering
   Division (M.V.). G. A. thanks the EU for a Marie Curie Fellowship
   (FP7/2013-IEF-627386). P. A. thanks the Spanish MINECO for a Ramon y
   Cajal Fellowship. We also acknowledge J. A. Carrasco for his help with
   the experimental work, and J. M. Martinez and G. Agusti for magnetic
   measurements.
NR 53
TC 11
Z9 11
U1 21
U2 111
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 3
BP 1949
EP 1958
DI 10.1039/c4sc03460k
PG 10
WC Chemistry, Multidisciplinary
SC Chemistry
GA CB7UE
UT WOS:000349832600043
ER

PT J
AU Brown, J
   Knepley, MG
   Smith, BF
AF Brown, Jed
   Knepley, Matthew G.
   Smith, Barry F.
TI Run-Time Extensibility and Librarization of Simulation Software
SO COMPUTING IN SCIENCE & ENGINEERING
LA English
DT Article
DE Scientific computing; Software development; Analytical models;
   Complexity theory; Computational modeling; Resource management; Software
   algorithms; Computer applications; Runtime; scientific computing;
   software library; extensible software; object-oriented; software
   composability; simulation
AB Build-time configuration and environment assumptions are hampering progress and usability in scientific software. This situation, which would be utterly unacceptable in nonscientific software, somehow passes for the norm in scientific packages. The scientific software community needs reusable, easy-to-use software packages that are flexible enough to accommodate next-generation simulation and analysis demands.
C1 [Brown, Jed] Argonne Natl Lab, Argonne, IL 60439 USA.
   [Brown, Jed] Univ Colorado Boulder, Boulder, CO USA.
   [Knepley, Matthew G.] Univ Chicago, Computat Inst, Chicago, IL 60637 USA.
   [Smith, Barry F.] Argonne Natl Lab, Math & Comp Sci Div, Argonne, IL 60439 USA.
RP Brown, J (reprint author), Argonne Natl Lab, Argonne, IL 60439 USA.
EM jedbrown@mcs.anl.gov; knepley@ci.uchicago.edu; bsmith@mcs.anl.gov
FU US Department of Energy, Office of Science, Advanced Scientific
   Computing Research [DE-AC02-06CH11357]; US DOE [DE-AC02-06CH11357]; US
   National Science Foundation [OCI-1147680]; US DOE Office of Science
   laboratory [DE-AC02-06CH11357]
FX Jed Brown and Barry F. Smith were supported by the US Department of
   Energy, Office of Science, Advanced Scientific Computing Research
   (contract DE-AC02-06CH11357). Matthew G. Knepley was partially support
   by the US DOE (contract DE-AC02-06CH11357) and the US National Science
   Foundation (grant OCI-1147680).; This article was created by UChicago
   Argonne, LLC, Operator of Argonne National Laboratory ("Argonne").
   Argonne, a US DOE Office of Science laboratory, is operated under
   contract DE-AC02-06CH11357. The US 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 9
TC 2
Z9 2
U1 0
U2 2
PU IEEE COMPUTER SOC
PI LOS ALAMITOS
PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA
SN 1521-9615
EI 1558-366X
J9 COMPUT SCI ENG
JI Comput. Sci. Eng.
PD JAN-FEB
PY 2015
VL 17
IS 1
BP 38
EP 45
DI 10.1109/MCSE.2014.95
PG 8
WC Computer Science, Interdisciplinary Applications
SC Computer Science
GA CB4VQ
UT WOS:000349626800006
ER

PT B
AU Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
AF Santhanagopalan, Shriram
   Smith, Kandler
   Neubauer, Jeremy
   Kim, Gi-Heon
   Keyser, Matthew
   Pesaran, Ahmad
BA Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
BF Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
TI Types of Batteries
SO DESIGN AND ANALYSIS OF LARGE LITHIUM-ION BATTERY SYSTEMS
SE Artech House Power Engineering Series
LA English
DT Article; Book Chapter
C1 [Santhanagopalan, Shriram; Smith, Kandler; Pesaran, Ahmad] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Neubauer, Jeremy] Natl Renewable Energy Lab, Transportat & Hydrogen Syst Ctr Energy Storage Gr, Golden, CO USA.
   [Neubauer, Jeremy] USABC, Washington, DC USA.
   [Neubauer, Jeremy] ABSL Space Prod, Abingdon, Oxon, England.
   [Kim, Gi-Heon] Transportat & Hydrogen Syst Ctr, Energy Storage Grp, Santa Clara, CA USA.
   [Kim, Gi-Heon] US DOE, Comp Aided Engn Elect Dr Vehicle Batteries CAEBAT, Washington, DC 20585 USA.
   [Kim, Gi-Heon] NREUs Pioneering Multiscale, Paris, France.
   [Keyser, Matthew] USCAR, Corbeil Essonnes, France.
   [Keyser, Matthew] Natl Renewable Energy Lab, Energy Storage Lab, Golden, CO USA.
RP Santhanagopalan, S (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU ARTECH HOUSE
PI NORWOOD
PA 685 CANTON ST, NORWOOD, MA 02062 USA
BN 978-1-60807-713-7
J9 ART HOUSE POW ENG
PY 2015
BP 1
EP 20
PG 20
WC Electrochemistry; Engineering, Electrical & Electronic
SC Electrochemistry; Engineering
GA BB8GI
UT WOS:000346539300001
ER

PT B
AU Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
AF Santhanagopalan, Shriram
   Smith, Kandler
   Neubauer, Jeremy
   Kim, Gi-Heon
   Keyser, Matthew
   Pesaran, Ahmad
BA Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
BF Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
TI Electrical Performance
SO DESIGN AND ANALYSIS OF LARGE LITHIUM-ION BATTERY SYSTEMS
SE Artech House Power Engineering Series
LA English
DT Article; Book Chapter
C1 [Santhanagopalan, Shriram; Smith, Kandler; Pesaran, Ahmad] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Neubauer, Jeremy] Natl Renewable Energy Lab, Transportat & Hydrogen Syst Ctr Energy Storage Gr, Golden, CO USA.
   [Neubauer, Jeremy] USABC, Washington, DC USA.
   [Neubauer, Jeremy] ABSL Space Prod, Abingdon, Oxon, England.
   [Kim, Gi-Heon] Transportat & Hydrogen Syst Ctr, Energy Storage Grp, Santa Clara, CA USA.
   [Kim, Gi-Heon] US DOE, Comp Aided Engn Elect Dr Vehicle Batteries CAEBAT, Washington, DC 20585 USA.
   [Kim, Gi-Heon] NREUs Pioneering Multiscale, Paris, France.
   [Keyser, Matthew] USCAR, Corbeil Essonnes, France.
   [Keyser, Matthew] Natl Renewable Energy Lab, Energy Storage Lab, Golden, CO USA.
RP Santhanagopalan, S (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.
NR 12
TC 0
Z9 0
U1 0
U2 0
PU ARTECH HOUSE
PI NORWOOD
PA 685 CANTON ST, NORWOOD, MA 02062 USA
BN 978-1-60807-713-7
J9 ART HOUSE POW ENG
PY 2015
BP 21
EP 46
PG 26
WC Electrochemistry; Engineering, Electrical & Electronic
SC Electrochemistry; Engineering
GA BB8GI
UT WOS:000346539300002
ER

PT B
AU Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
AF Santhanagopalan, Shriram
   Smith, Kandler
   Neubauer, Jeremy
   Kim, Gi-Heon
   Keyser, Matthew
   Pesaran, Ahmad
BA Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
BF Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
TI Thermal Behavior
SO DESIGN AND ANALYSIS OF LARGE LITHIUM-ION BATTERY SYSTEMS
SE Artech House Power Engineering Series
LA English
DT Article; Book Chapter
C1 [Santhanagopalan, Shriram; Smith, Kandler; Pesaran, Ahmad] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Neubauer, Jeremy] Natl Renewable Energy Lab, Transportat & Hydrogen Syst Ctr Energy Storage Gr, Golden, CO USA.
   [Neubauer, Jeremy] USABC, Washington, DC USA.
   [Neubauer, Jeremy] ABSL Space Prod, Abingdon, Oxon, England.
   [Kim, Gi-Heon] Transportat & Hydrogen Syst Ctr, Energy Storage Grp, Santa Clara, CA USA.
   [Kim, Gi-Heon] US DOE, Comp Aided Engn Elect Dr Vehicle Batteries CAEBAT, Washington, DC 20585 USA.
   [Kim, Gi-Heon] NREUs Pioneering Multiscale, Paris, France.
   [Keyser, Matthew] USCAR, Corbeil Essonnes, France.
   [Keyser, Matthew] Natl Renewable Energy Lab, Energy Storage Lab, Golden, CO USA.
RP Santhanagopalan, S (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.
NR 6
TC 0
Z9 0
U1 0
U2 0
PU ARTECH HOUSE
PI NORWOOD
PA 685 CANTON ST, NORWOOD, MA 02062 USA
BN 978-1-60807-713-7
J9 ART HOUSE POW ENG
PY 2015
BP 47
EP 79
PG 33
WC Electrochemistry; Engineering, Electrical & Electronic
SC Electrochemistry; Engineering
GA BB8GI
UT WOS:000346539300003
ER

PT B
AU Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
AF Santhanagopalan, Shriram
   Smith, Kandler
   Neubauer, Jeremy
   Kim, Gi-Heon
   Keyser, Matthew
   Pesaran, Ahmad
BA Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
BF Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
TI Battery Life
SO DESIGN AND ANALYSIS OF LARGE LITHIUM-ION BATTERY SYSTEMS
SE Artech House Power Engineering Series
LA English
DT Article; Book Chapter
ID LITHIUM-ION BATTERIES; AGING MECHANISMS; CELL; SIMULATION; STRESSES
C1 [Santhanagopalan, Shriram; Smith, Kandler; Pesaran, Ahmad] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Neubauer, Jeremy] Natl Renewable Energy Lab, Transportat & Hydrogen Syst Ctr Energy Storage Gr, Golden, CO USA.
   [Neubauer, Jeremy] USABC, Washington, DC USA.
   [Neubauer, Jeremy] ABSL Space Prod, Abingdon, Oxon, England.
   [Kim, Gi-Heon] Transportat & Hydrogen Syst Ctr, Energy Storage Grp, Santa Clara, CA USA.
   [Kim, Gi-Heon] US DOE, Comp Aided Engn Elect Dr Vehicle Batteries CAEBAT, Washington, DC 20585 USA.
   [Kim, Gi-Heon] NREUs Pioneering Multiscale, Paris, France.
   [Keyser, Matthew] USCAR, Corbeil Essonnes, France.
   [Keyser, Matthew] Natl Renewable Energy Lab, Energy Storage Lab, Golden, CO USA.
RP Santhanagopalan, S (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.
NR 23
TC 0
Z9 0
U1 0
U2 0
PU ARTECH HOUSE
PI NORWOOD
PA 685 CANTON ST, NORWOOD, MA 02062 USA
BN 978-1-60807-713-7
J9 ART HOUSE POW ENG
PY 2015
BP 81
EP 116
PG 36
WC Electrochemistry; Engineering, Electrical & Electronic
SC Electrochemistry; Engineering
GA BB8GI
UT WOS:000346539300004
ER

PT B
AU Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
AF Santhanagopalan, Shriram
   Smith, Kandler
   Neubauer, Jeremy
   Kim, Gi-Heon
   Keyser, Matthew
   Pesaran, Ahmad
BA Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
BF Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
TI Battery Safety
SO DESIGN AND ANALYSIS OF LARGE LITHIUM-ION BATTERY SYSTEMS
SE Artech House Power Engineering Series
LA English
DT Article; Book Chapter
C1 [Santhanagopalan, Shriram; Smith, Kandler; Pesaran, Ahmad] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Neubauer, Jeremy] Natl Renewable Energy Lab, Transportat & Hydrogen Syst Ctr Energy Storage Gr, Golden, CO USA.
   [Neubauer, Jeremy] USABC, Washington, DC USA.
   [Neubauer, Jeremy] ABSL Space Prod, Abingdon, Oxon, England.
   [Kim, Gi-Heon] Transportat & Hydrogen Syst Ctr, Energy Storage Grp, Santa Clara, CA USA.
   [Kim, Gi-Heon] US DOE, Comp Aided Engn Elect Dr Vehicle Batteries CAEBAT, Washington, DC 20585 USA.
   [Kim, Gi-Heon] NREUs Pioneering Multiscale, Paris, France.
   [Keyser, Matthew] USCAR, Corbeil Essonnes, France.
   [Keyser, Matthew] Natl Renewable Energy Lab, Energy Storage Lab, Golden, CO USA.
RP Santhanagopalan, S (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.
NR 4
TC 0
Z9 0
U1 0
U2 0
PU ARTECH HOUSE
PI NORWOOD
PA 685 CANTON ST, NORWOOD, MA 02062 USA
BN 978-1-60807-713-7
J9 ART HOUSE POW ENG
PY 2015
BP 117
EP 137
PG 21
WC Electrochemistry; Engineering, Electrical & Electronic
SC Electrochemistry; Engineering
GA BB8GI
UT WOS:000346539300005
ER

PT B
AU Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
AF Santhanagopalan, Shriram
   Smith, Kandler
   Neubauer, Jeremy
   Kim, Gi-Heon
   Keyser, Matthew
   Pesaran, Ahmad
BA Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
BF Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
TI Applications
SO DESIGN AND ANALYSIS OF LARGE LITHIUM-ION BATTERY SYSTEMS
SE Artech House Power Engineering Series
LA English
DT Article; Book Chapter
C1 [Santhanagopalan, Shriram; Smith, Kandler; Pesaran, Ahmad] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Neubauer, Jeremy] Natl Renewable Energy Lab, Transportat & Hydrogen Syst Ctr Energy Storage Gr, Golden, CO USA.
   [Neubauer, Jeremy] USABC, Washington, DC USA.
   [Neubauer, Jeremy] ABSL Space Prod, Abingdon, Oxon, England.
   [Kim, Gi-Heon] Transportat & Hydrogen Syst Ctr, Energy Storage Grp, Santa Clara, CA USA.
   [Kim, Gi-Heon] US DOE, Comp Aided Engn Elect Dr Vehicle Batteries CAEBAT, Washington, DC 20585 USA.
   [Kim, Gi-Heon] NREUs Pioneering Multiscale, Paris, France.
   [Keyser, Matthew] USCAR, Corbeil Essonnes, France.
   [Keyser, Matthew] Natl Renewable Energy Lab, Energy Storage Lab, Golden, CO USA.
RP Santhanagopalan, S (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.
NR 14
TC 0
Z9 0
U1 0
U2 1
PU ARTECH HOUSE
PI NORWOOD
PA 685 CANTON ST, NORWOOD, MA 02062 USA
BN 978-1-60807-713-7
J9 ART HOUSE POW ENG
PY 2015
BP 139
EP 163
PG 25
WC Electrochemistry; Engineering, Electrical & Electronic
SC Electrochemistry; Engineering
GA BB8GI
UT WOS:000346539300006
ER

PT B
AU Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
AF Santhanagopalan, Shriram
   Smith, Kandler
   Neubauer, Jeremy
   Kim, Gi-Heon
   Keyser, Matthew
   Pesaran, Ahmad
BA Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
BF Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
TI System Design
SO DESIGN AND ANALYSIS OF LARGE LITHIUM-ION BATTERY SYSTEMS
SE Artech House Power Engineering Series
LA English
DT Article; Book Chapter
ID LITHIUM-ION BATTERIES; STATE
C1 [Santhanagopalan, Shriram; Smith, Kandler; Pesaran, Ahmad] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Neubauer, Jeremy] Natl Renewable Energy Lab, Transportat & Hydrogen Syst Ctr Energy Storage Gr, Golden, CO USA.
   [Neubauer, Jeremy] USABC, Washington, DC USA.
   [Neubauer, Jeremy] ABSL Space Prod, Abingdon, Oxon, England.
   [Kim, Gi-Heon] Transportat & Hydrogen Syst Ctr, Energy Storage Grp, Santa Clara, CA USA.
   [Kim, Gi-Heon] US DOE, Comp Aided Engn Elect Dr Vehicle Batteries CAEBAT, Washington, DC 20585 USA.
   [Kim, Gi-Heon] NREUs Pioneering Multiscale, Paris, France.
   [Keyser, Matthew] USCAR, Corbeil Essonnes, France.
   [Keyser, Matthew] Natl Renewable Energy Lab, Energy Storage Lab, Golden, CO USA.
RP Santhanagopalan, S (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.
NR 28
TC 0
Z9 0
U1 0
U2 0
PU ARTECH HOUSE
PI NORWOOD
PA 685 CANTON ST, NORWOOD, MA 02062 USA
BN 978-1-60807-713-7
J9 ART HOUSE POW ENG
PY 2015
BP 165
EP 215
PG 51
WC Electrochemistry; Engineering, Electrical & Electronic
SC Electrochemistry; Engineering
GA BB8GI
UT WOS:000346539300007
ER

PT B
AU Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
AF Santhanagopalan, Shriram
   Smith, Kandler
   Neubauer, Jeremy
   Kim, Gi-Heon
   Keyser, Matthew
   Pesaran, Ahmad
BA Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
BF Santhanagopalan, S
   Smith, K
   Neubauer, J
   Kim, GH
   Keyser, M
   Pesaran, A
TI Design and Analysis of Large Lithium-Ion Battery Systems Conclusion
SO DESIGN AND ANALYSIS OF LARGE LITHIUM-ION BATTERY SYSTEMS
SE Artech House Power Engineering Series
LA English
DT Editorial Material; Book Chapter
C1 [Santhanagopalan, Shriram; Smith, Kandler; Pesaran, Ahmad] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Neubauer, Jeremy] Natl Renewable Energy Lab, Transportat & Hydrogen Syst Ctr Energy Storage Gr, Golden, CO USA.
   [Neubauer, Jeremy] USABC, Washington, DC USA.
   [Neubauer, Jeremy] ABSL Space Prod, Abingdon, Oxon, England.
   [Kim, Gi-Heon] Transportat & Hydrogen Syst Ctr, Energy Storage Grp, Santa Clara, CA USA.
   [Kim, Gi-Heon] US DOE, Comp Aided Engn Elect Dr Vehicle Batteries CAEBAT, Washington, DC 20585 USA.
   [Kim, Gi-Heon] NREUs Pioneering Multiscale, Paris, France.
   [Keyser, Matthew] USCAR, Corbeil Essonnes, France.
   [Keyser, Matthew] Natl Renewable Energy Lab, Energy Storage Lab, Golden, CO USA.
RP Santhanagopalan, S (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU ARTECH HOUSE
PI NORWOOD
PA 685 CANTON ST, NORWOOD, MA 02062 USA
BN 978-1-60807-713-7
J9 ART HOUSE POW ENG
PY 2015
BP 217
EP 218
PG 2
WC Electrochemistry; Engineering, Electrical & Electronic
SC Electrochemistry; Engineering
GA BB8GI
UT WOS:000346539300008
ER

PT J
AU Stack, AG
   Kent, PRC
AF Stack, Andrew G.
   Kent, Paul R. C.
TI Geochemical reaction mechanism discovery from molecular simulation
SO ENVIRONMENTAL CHEMISTRY
LA English
DT Review
ID ELECTRIC DOUBLE-LAYER; ION-PAIR ASSOCIATION; WATER INTERFACE; ISOTOPE
   FRACTIONATION; FREE-ENERGY; DYNAMICS SIMULATIONS; SOLVATION STRUCTURE;
   DISSOLUTION RATES; SURFACE-STRUCTURE; CALCITE SURFACES
AB Environmental context Computational simulations are providing an increasingly useful way to isolate specific geochemical and environmental reactions and to test how important they are to the overall rate. In this review, we summarise a few ways that one can simulate a reaction and discuss each technique's overall strengths and weaknesses. Selected case studies illustrate how these techniques have helped to improve our understanding for geochemical and environmental problems.
   Abstract Methods to explore reactions using computer simulation are becoming increasingly quantitative, versatile and robust. In this review, a rationale for how molecular simulation can help build better geochemical kinetics models is first given. Some common methods are summarised that geochemists use to simulate reaction mechanisms, specifically classical molecular dynamics and quantum chemical methods and their strengths and weaknesses are also discussed. Useful tools such as umbrella sampling and metadynamics that enable one to explore reactions are discussed. Several case studies wherein geochemists have used these tools to understand reaction mechanisms are presented, including water exchange and sorption on aqueous species and mineral surfaces, surface charging, crystal growth and dissolution, and electron transfer. The effect that molecular simulation has had on our understanding of geochemical reactivity is highlighted in each case. In the future, it is anticipated that molecular simulation of geochemical reaction mechanisms will become more commonplace as a tool to validate and interpret experimental data, and provide a check on the plausibility of geochemical kinetic models.
C1 [Stack, Andrew G.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
   [Kent, Paul R. C.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37830 USA.
   [Kent, Paul R. C.] Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37830 USA.
RP Stack, AG (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
EM stackag@ornl.gov
RI Kent, Paul/A-6756-2008
OI Kent, Paul/0000-0001-5539-4017
FU US Department of Energy, Office of Science, Basic Energy Sciences,
   Chemical Sciences, Geosciences, and Biosciences Division; Scientific
   User Facilities Division, Office of Basic Energy Sciences, US Department
   of Energy
FX This work was supported by the US Department of Energy, Office of
   Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and
   Biosciences Division. 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, US Department of Energy.
NR 117
TC 2
Z9 2
U1 9
U2 51
PU CSIRO PUBLISHING
PI CLAYTON
PA UNIPARK, BLDG 1, LEVEL 1, 195 WELLINGTON RD, LOCKED BAG 10, CLAYTON, VIC
   3168, AUSTRALIA
SN 1448-2517
EI 1449-8979
J9 ENVIRON CHEM
JI Environ. Chem.
PY 2015
VL 12
IS 1
BP 20
EP 32
DI 10.1071/EN14045
PG 13
WC Chemistry, Analytical; Environmental Sciences
SC Chemistry; Environmental Sciences & Ecology
GA CB1CZ
UT WOS:000349365600003
ER

PT J
AU Laurens, LML
   Nagle, N
   Davis, R
   Sweeney, N
   Van Wychen, S
   Lowell, A
   Pienkos, PT
AF Laurens, L. M. L.
   Nagle, N.
   Davis, R.
   Sweeney, N.
   Van Wychen, S.
   Lowell, A.
   Pienkos, P. T.
TI Acid-catalyzed algal biomass pretreatment for integrated lipid and
   carbohydrate-based biofuels production
SO GREEN CHEMISTRY
LA English
DT Article
ID BIOETHANOL PRODUCTION; MICROALGAL BIOMASS; ZYMOMONAS-MOBILIS;
   FERMENTATION; FEEDSTOCKS; BIODIESEL; SACCHARIFICATION; FUEL;
   NANNOCHLOROPSIS; BIOCHEMISTRY
AB One of the major challenges associated with algal biofuels production in a biorefinery-type setting is improving biomass utilization in its entirety, increasing the process energetic yields and providing economically viable and scalable co-product concepts. We demonstrate the effectiveness of a novel, integrated technology based on moderate temperatures and low pH to convert the carbohydrates in wet algal biomass to soluble sugars for fermentation, while making lipids more accessible for downstream extraction and leaving a protein-enriched fraction behind. We studied the effect of harvest timing on the conversion yields, using two algal strains; Chlorella and Scenedesmus, generating biomass with distinctive compositional ratios of protein, carbohydrate, and lipids. We found that the late harvest Scenedesmus biomass had the maximum theoretical biofuel potential at 143 gasoline gallon equivalent (GGE) combined fuel yield per dry ton biomass, followed by late harvest Chlorella at 128 GGE per ton. Our experimental data show a clear difference between the two strains, as Scenedesmus was more successfully converted in this process with a demonstrated 97 GGE per ton. Our measurements indicated a release of >90% of the available glucose in the hydrolysate liquors and an extraction and recovery of up to 97% of the fatty acids from wet biomass. Techno-economic analysis for the combined product yields indicates that this process exhibits the potential to improve per-gallon fuel costs by up to 33% compared to a lipids-only process for one strain, Scenedesmus, grown to the mid-point harvest condition.
C1 [Laurens, L. M. L.; Nagle, N.; Davis, R.; Sweeney, N.; Van Wychen, S.; Lowell, A.; Pienkos, P. T.] Natl Bioenergy Ctr, Natl Renewable Energy Lab, Golden, CO 80401 USA.
RP Laurens, LML (reprint author), Natl Bioenergy Ctr, Natl Renewable Energy Lab, 15013 Denver W Pkwy, Golden, CO 80401 USA.
EM Lieve.Laurens@nrel.gov
FU U.S. Department of Energy [DE-AC36-08-GO28308]; National Renewable
   Energy, BioEnergy Technology Office (BETO) [1.3.4.300, 1.3.1.200,
   1.3.4.201]; DOE Award [DE-EE0003372]
FX We gratefully acknowledge Holly Smith and Joseph Shekiro. Drs. John
   McGowen and Thomas Dempster (AzCATI, ASU, Mesa, AZ) provided the
   biomass. This work was supported by the U.S. Department of Energy under
   contract no. DE-AC36-08-GO28308 with the National Renewable Energy as
   part of the BioEnergy Technology Office (BETO) task #1.3.4.300,
   1.3.1.200 and 1.3.4.201, and as part of the Sustainable Algal Biofuels
   Consortium project, funded under DOE Award #DE-EE0003372.
NR 54
TC 18
Z9 18
U1 10
U2 35
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 2
BP 1145
EP 1158
DI 10.1039/c4gc01612b
PG 14
WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY
SC Chemistry; Science & Technology - Other Topics
GA CB0KQ
UT WOS:000349315200057
ER

PT J
AU Song, WJ
   Liu, YS
   Barath, E
   Zhao, C
   Lercher, JA
AF Song, Wenji
   Liu, Yuanshuai
   Barath, Eszter
   Zhao, Chen
   Lercher, Johannes A.
TI Synergistic effects of Ni and acid sites for hydrogenation and C-O bond
   cleavage of substituted phenols
SO GREEN CHEMISTRY
LA English
DT Article
ID SUPPORTED NICKEL-CATALYSTS; DEPOSITION-PRECIPITATION; NI(II) PHASE;
   PALLADIUM CATALYSTS; ZEOLITE CATALYSTS; MICROALGAE OIL;
   HYDRODEOXYGENATION; ADSORPTION; CONVERSION; REDUCTION
AB The cleavage of C-O bonds in phenol, catechol, and guaiacol has been explored with mono- and dual-functional catalysts containing Ni and/or HZSM-5 in the aqueous phase. The aromatic ring of phenol is hydrogenated in the first step, and the C-O bond of the resulting cyclohexanol is dehydrated in sequence. The initial turnover frequency (TOF) of phenol hydrodeoxygenation increases in parallel with the acid site concentration irrespective of the concentration of the accessible surface Ni atoms. For catechol and guaiacol conversion, Ni catalyzes the hydrogenolysis of the C-O bonds in addition to arene hydrogenation. For catechol, the hydrogenation of the aromatic ring and the hydrogenolysis of the phenolic -OH group occur in parallel with a ratio of 8 : 1. The saturated cyclohexane-1,2-diol can be further dehydrated over HZSM-5 or hydrogenolyzed on Ni to complete hydrodeoxygenation. Guaiacol undergoes primarily hydrogenolysis (75%) to phenol via demethoxylation, and the hydrogenation route accounts for only 25%. This is attributed to the steric effects arising from the adjacent sp(3) hybrid O-CH3 group. 2-Methoxycyclohexanol (from guaiacol hydrogenation) reacts further either via hydrogenolysis by Ni to cyclohexanol or via acid catalyzed demethoxylation and rearrangement steps followed by the subsequent hydrogenation of the intermediately formed olefins. On Ni/HZSM-5, the hydrodeoxygenation activities are much higher for the phenolic monomers than for their respective saturated analogues, pointing to the importance of sp(2) orbitals. The presence of proximal acid sites increases the activities of Ni in the presence of H-2 by a synergistic action.
C1 [Song, Wenji; Liu, Yuanshuai; Barath, Eszter; Zhao, Chen; Lercher, Johannes A.] Tech Univ Munich, Dept Chem, D-85747 Garching, Germany.
   [Song, Wenji; Liu, Yuanshuai; Barath, Eszter; Zhao, Chen; Lercher, Johannes A.] Tech Univ Munich, Catalysis Res Ctr, D-85747 Garching, Germany.
   [Lercher, Johannes A.] Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA.
RP Song, WJ (reprint author), Tech Univ Munich, Dept Chem, Lichtenbergstr 4, D-85747 Garching, Germany.
EM czhao@chem.ecnu.edu.cn; johannes.lercher@ch.tum.de
FU Graduate School (Faculty Graduate Center of Chemistry) of the Technische
   Universitat Munchen; Elitenetzwerk Bayern (Graduate School NanoCat); US
   Department of Energy, Office of Basic Energy Sciences, Division of
   Chemical Sciences, Geosciences Biosciences
FX W. S. gratefully acknowledges support from the Graduate School (Faculty
   Graduate Center of Chemistry) of the Technische Universitat Munchen and
   the Elitenetzwerk Bayern (Graduate School NanoCat). J.A.L acknowledges
   the partial support from the US Department of Energy, Office of Basic
   Energy Sciences, Division of Chemical Sciences, Geosciences &
   Biosciences. Pacific Northwest National Laboratory (PNNL) is a
   multi-program national laboratory operated for DOE by Battelle.
NR 51
TC 38
Z9 38
U1 28
U2 130
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 2
BP 1204
EP 1218
DI 10.1039/c4gc01798f
PG 15
WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY
SC Chemistry; Science & Technology - Other Topics
GA CB0KQ
UT WOS:000349315200063
ER

PT J
AU Encarnacao, LM
   Chuang, YY
   Stork, A
   Kasik, D
   Rhyne, TM
   Avila, L
   Kohlhammer, J
   LaViola, JJ
   Tory, M
   Dill, J
   Domik, G
   Owen, GS
   Wong, PC
AF Encarnacao, L. Miguel
   Chuang, Yung-Yu
   Stork, Andre
   Kasik, Dave
   Rhyne, Theresa-Marie
   Avila, Lisa
   Kohlhammer, Joern
   LaViola, Joseph J., Jr.
   Tory, Melanie
   Dill, John
   Domik, Gitta
   Owen, G. Scott
   Wong, Pak Chung
TI Future Directions in Computer Graphics and Visualization: From CG&A's
   Editorial Board
SO IEEE COMPUTER GRAPHICS AND APPLICATIONS
LA English
DT Editorial Material
C1 [Chuang, Yung-Yu] Natl Taiwan Univ, Taipei, Taiwan.
   [Stork, Andre] Tech Univ Darmstadt, Darmstadt, Germany.
   [Avila, Lisa] Kitware, Santa Fe, NM USA.
   [Kohlhammer, Joern] Fraunhofer IGD, Darmstadt, Germany.
   [LaViola, Joseph J., Jr.] Univ Cent Florida, Orlando, FL 32816 USA.
   [Tory, Melanie] Univ Victoria, Victoria, BC V8W 2Y2, Canada.
   [Dill, John] Simon Fraser Univ, Surrey, England.
   [Domik, Gitta] Univ Paderborn, Paderborn, Germany.
   [Owen, G. Scott] Georgia State Univ, Atlanta, GA 30303 USA.
   [Wong, Pak Chung] Pacific NW Natl Lab, Richland, WA 99352 USA.
NR 3
TC 1
Z9 1
U1 0
U2 3
PU IEEE COMPUTER SOC
PI LOS ALAMITOS
PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA
SN 0272-1716
EI 1558-1756
J9 IEEE COMPUT GRAPH
JI IEEE Comput. Graph. Appl.
PD JAN-FEB
PY 2015
VL 35
IS 1
BP 20
EP 32
PG 13
WC Computer Science, Software Engineering
SC Computer Science
GA CB4VS
UT WOS:000349627000004
ER

PT J
AU Ramsey, BW
   Stubbs, TD
   Mullins, BE
   Temple, MA
   Buckner, MA
AF Ramsey, Benjamin W.
   Stubbs, Tyler D.
   Mullins, Barry E.
   Temple, Michael A.
   Buckner, Mark A.
TI Wireless infrastructure protection using low-cost radio frequency
   fingerprinting receivers
SO INTERNATIONAL JOURNAL OF CRITICAL INFRASTRUCTURE PROTECTION
LA English
DT Article
DE Radio frequency fingerprinting; Physical layer security; WPAN; Spoofing;
   ZigBee Networks
AB Low-data-rate wireless networks incorporated in critical infrastructure applications can be protected through 128-bit encryption keys and address-based access control lists. However, these bit-level credentials are vulnerable to interception, extraction and spoofing using software tools available free of charge on the Internet. Recent research has demonstrated that wireless physical layer device fingerprinting can be used to defend against replay and spoofing attacks. However, radio frequency (RF) fingerprinting typically uses expensive signal collection systems; this is because fingerprinting wireless devices with low-cost receivers has been reported to have inconsistent accuracy. This paper demonstrates a robust radio frequency fingerprinting process that is consistently accurate with both high-end and low-cost receivers. Indeed, the results demonstrate that low-cost software-defined radios can be used to perform accurate radio frequency fingerprinting and to identify spoofing attacks in critical IEEE 802.154-based infrastructure networks such as ZigBee. Published by Elsevier B.V.
C1 [Ramsey, Benjamin W.; Stubbs, Tyler D.; Mullins, Barry E.; Temple, Michael A.] Air Force Inst Technol, Dept Elect & Comp Engn, Wright Patterson AFB, OH 45433 USA.
   [Buckner, Mark A.] Oak Ridge Natl Lab, Radio Frequency Commun & Intelligent Syst Grp, Oak Ridge, TN 37831 USA.
RP Ramsey, BW (reprint author), Air Force Inst Technol, Dept Elect & Comp Engn, Wright Patterson AFB, OH 45433 USA.
EM benjamin.ramsey@afit.edu
NR 24
TC 2
Z9 2
U1 1
U2 8
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 1874-5482
EI 2212-2087
J9 INT J CRIT INFR PROT
JI Int. J. Crit. Infrastruct. Prot.
PD JAN
PY 2015
VL 8
BP 27
EP 39
DI 10.1016/j.ijcip.2014.11.002
PG 13
WC Computer Science, Information Systems; Engineering, Multidisciplinary
SC Computer Science; Engineering
GA CB3SZ
UT WOS:000349550200005
ER

PT J
AU Mitroshkov, AV
   Olsen, KB
   Thomas, ML
AF Mitroshkov, A. V.
   Olsen, K. B.
   Thomas, M. L.
TI Estimation of the formation rates of polyatomic species of heavy metals
   in plutonium analyses using a multicollector ICP-MS with a desolvating
   nebulizer
SO JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY
LA English
DT Article
ID PLASMA-MASS SPECTROMETRY; ENVIRONMENTAL-SAMPLES; FEMTOGRAM RANGE;
   URANIUM; SEPARATION; INTERFERENCES; LANTHANIDE
AB Analyses of International Atomic Energy Agency (IAEA) and environmental samples for the Pu isotopic content are conducted normally at very low concentrations of Pu-usually in the range of parts per trillion and even more often at the parts per quadrillion level. To analyze such low concentrations, the interferents in the analytical solution must be reduced as much as possible. Polyatomic interferents (PIs), formed by heavy elements (HEs) from Hf to Bi, are known to create problems for Pu isotopic analyses, because even the relatively high resolution of a modern multicollector (MC) inductively coupled plasmamass spectrometer (ICP-MS) is insufficient to separate Pu isotopes from such PIs in most cases. Desolvating nebulizers (DSNs) (e. g., APEX and AridusII) reduce significantly the formation of PIs compared to the use of wet plasma. The purpose of this work was to investigate the rate of PI formation produced by HMs when a high-resolution (HR) MC-ICP-MS with a DSN was used for Pu isotopic analyses and to estimate the influence of the HEs present in the sample on the results of the analyses. The NU Plasma HR MC and AridusII DSN were used in this investigation. This investigation was done for the interferents for all Pu isotopes normally analyzed by ICP-MS, including Pu-244, with the exception of Pu-238, which most of the time cannot be analyzed using an ICP-MS, because of the overwhelming presence of U-238 in the solutions. The PI formation rates were determined and reported. Selected IAEA samples were scanned for the presence of HEs and the influence of HEs on the results of Pu isotopic analyses was evaluated.
C1 [Mitroshkov, A. V.; Olsen, K. B.; Thomas, M. L.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Mitroshkov, AV (reprint author), Pacific NW Natl Lab, POB 999,MSIN K3-62, Richland, WA 99352 USA.
EM alex.mitroshkov@pnnl.gov
FU U.S. National Nuclear Security Administration's (NNSA) Office of
   Nonproliferation and International Security [NA-24]; Next Generation
   Safeguards Initiative (NGSI)
FX Funding for this work has been provided by the U.S. National Nuclear
   Security Administration's (NNSA) Office of Nonproliferation and
   International Security (NA-24) and the Next Generation Safeguards
   Initiative (NGSI).
NR 18
TC 2
Z9 2
U1 1
U2 16
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 2
BP 487
EP 493
DI 10.1039/c4ja00282b
PG 7
WC Chemistry, Analytical; Spectroscopy
SC Chemistry; Spectroscopy
GA CA8DC
UT WOS:000349145700021
ER

PT J
AU Boldrin, P
   Ruiz-Trejo, E
   Yu, JW
   Gruar, RI
   Tighe, CJ
   Chang, KC
   Ilavsky, J
   Darr, JA
   Brandon, N
AF Boldrin, Paul
   Ruiz-Trejo, Enrique
   Yu, Jingwen
   Gruar, Robert I.
   Tighe, Christopher J.
   Chang, Kee-Chul
   Ilavsky, Jan
   Darr, Jawwad A.
   Brandon, Nigel
TI Nanoparticle scaffolds for syngas-fed solid oxide fuel cells
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID CONTINUOUS HYDROTHERMAL SYNTHESIS; STABILIZED-ZIRCONIA ANODES;
   NEAR-CRITICAL WATER; ONE-STEP SYNTHESIS; HYDROGEN-PRODUCTION; OXYGEN
   SEPARATION; INK RHEOLOGY; MEMBRANES; FABRICATION; REACTOR
AB Incorporation of nanoparticles into devices such as solid oxide fuel cells (SOFCs) may provide benefits such as higher surface areas or finer control over microstructure. However, their use with traditional fabrication techniques such as screen-printing is problematic. Here, we show that mixing larger commercial particles with nanoparticles allows traditional ink formulation and screen-printing to be used while still providing benefits of nanoparticles such as increased porosity and lower sintering temperatures. SOFC anodes were produced by impregnating ceria-gadolinia (CGO) scaffolds with nickel nitrate solution. The scaffolds were produced from inks containing a mixture of hydrothermally-synthesised nanoparticle CGO, commercial CGO and polymeric pore formers. The scaffolds were heat-treated at either 1000 or 1300 degrees C, and were mechanically stable. In situ ultra-small X-ray scattering (USAXS) shows that the nanoparticles begin sintering around 900-1000 degrees C. Analysis by USAXS and scanning electron microscopy (SEM) revealed that the low temperature heat-treated scaffolds possessed higher porosity. Impregnated scaffolds were used to produce symmetrical cells, with the lower temperature heat-treated scaffolds showing improved gas diffusion, but poorer charge transfer. Using these scaffolds, lower temperature heat-treated cells of Ni-CGO/200 mu m YSZ/CGO-LSCF performed better at 700 degrees C (and below) in hydrogen, and performed better at all temperatures using syngas, with power densities of up to 0.15 W cm(-2) at 800 degrees C. This approach has the potential to allow the use of a wider range of materials and finer control over microstructure.
C1 [Boldrin, Paul; Ruiz-Trejo, Enrique; Brandon, Nigel] Univ London Imperial Coll Sci Technol & Med, Dept Earth Sci & Engn, London SW7 2AZ, England.
   [Yu, Jingwen] Univ London Imperial Coll Sci Technol & Med, Dept Chem Engn, London SW7 2AZ, England.
   [Gruar, Robert I.; Tighe, Christopher J.; Darr, Jawwad A.] UCL, Dept Chem, London WC1H 0AJ, England.
   [Chang, Kee-Chul] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA.
   [Ilavsky, Jan] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA.
RP Boldrin, P (reprint author), Univ London Imperial Coll Sci Technol & Med, Dept Earth Sci & Engn, London SW7 2AZ, England.
EM p.boldrin@imperial.ac.uk
RI Tighe, Christopher/G-3884-2010; Ilavsky, Jan/D-4521-2013; 
OI Tighe, Christopher/0000-0002-0483-7698; Ilavsky,
   Jan/0000-0003-1982-8900; Boldrin, Paul/0000-0003-0058-6876
FU H2FCSUPERGEN program; Department of Earth Science Engineering; Energy
   Futures Lab at Imperial College London; EPSRC [EP/I037016/1,
   EP/E040551/1]; National Science Foundation/DOE [NSF/CHE-0822838]; DOE,
   Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
FX PB would like to thank the H2FCSUPERGEN program for funding, and the
   Department of Earth Science & Engineering and the Energy Futures Lab at
   Imperial College London for funding for JY under the UROP scheme. ERT
   would like to thank funding provided by the EPSRC Advancing Biogas
   Utilization through Fuel Flexible SOFC project [EP/I037016/1]. EPSRC is
   also thanked for funding the pilot plant and confined jet mixer
   development and for funding RG and CJT [EP/E040551/1]. KCC and JI would
   like to thank the U.S. Department of Energy (DOE), Solid State Energy
   Conversion Alliance (SECA). ChemMatCARS Sector 15 is principally
   supported by the National Science Foundation/DOE under grant number
   NSF/CHE-0822838. Use of the Advanced Photon Source was supported by the
   DOE, Office of Science, Office of Basic Energy Sciences, under Contract
   no. DE-AC02-06CH11357.
NR 26
TC 2
Z9 2
U1 4
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 6
BP 3011
EP 3018
DI 10.1039/c4ta06029f
PG 8
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CA6AL
UT WOS:000348990500063
ER

PT J
AU Wu, MY
   Song, XY
   Liu, XS
   Battaglia, V
   Yang, WL
   Liu, G
AF Wu, Mingyan
   Song, Xiangyun
   Liu, Xiaosong
   Battaglia, Vincent
   Yang, Wanli
   Liu, Gao
TI Manipulating the polarity of conductive polymer binders for Si-based
   anodes in lithium-ion batteries
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID NEGATIVE ELECTRODES; SILICON; LI; PERFORMANCE; PARTICLES; NETWORK; OXIDE
AB Si-based anodes continue to draw tremendous interest for lithium-ion batteries due to their large specific capacity for lithium. However, maintaining the stability while extracting high capacity from Si anodes remains a challenge because of significant volume changes during their electrochemical alloying and de-alloying with lithium. Polymer binder selection and optimization may allow dramatic improvements in the performance of Si-based anodes. Most studies of polymer binders of Si anodes have involved the use of insulating poly(vinylidene fluoride) (PVDF) and carboxyl group containing carboxymethylcellulose (CMC) or poly(acrylic acid) (PAA). Herein, we report for the first time the systematic studies on manipulating the polarity by adjusting the molar ratio of polar triethyleneoxide side chains, therefore the electrolyte up-taking properties change systematically for conductive polyfluorene-based polymer binders. The results show that through optimizing the polarity of polymer binders, superior performance as a binder for Si anodes may be obtained. This study could be used as a model system and may open new avenues to explore a novel series of binders for both insulating and conductive polymer binder families.
C1 [Wu, Mingyan; Song, Xiangyun; Battaglia, Vincent; Liu, Gao] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, EETD, Berkeley, CA 94720 USA.
   [Liu, Xiaosong; Yang, Wanli] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, ALS, Berkeley, CA 94720 USA.
RP Liu, G (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, EETD, Berkeley, CA 94720 USA.
EM Gliu@lbl.gov
RI Yang, Wanli/D-7183-2011; Foundry, Molecular/G-9968-2014
OI Yang, Wanli/0000-0003-0666-8063; 
FU Office of Vehicle Technologies of the U.S. Department of Energy under
   the Batteries for Advanced Transportation Technologies (BATT) Program;
   University of California, Office of the President through the University
   of California Discovery Grant; Office of Science, Office of Basic Energy
   Sciences of the US Department of Energy [DE-AC02-05CH11231]
FX This work was funded by the Assistant Secretary for Energy Efficiency,
   Office of Vehicle Technologies of the U.S. Department of Energy, under
   the Batteries for Advanced Transportation Technologies (BATT) Program
   and by the University of California, Office of the President through the
   University of California Discovery Grant. So. X-ray Spectroscopy was
   performed at the Advanced Light Source (ALS). Electron microscopy
   experiments were conducted at the National Center for Electron
   Microscopy (NCEM). NMR spectroscopy experiments were performed at the
   Molecular Foundry. All facilities are located at Lawrence Berkeley
   National Laboratory (LBNL), and are 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 32
TC 4
Z9 4
U1 8
U2 101
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 7
BP 3651
EP 3658
DI 10.1039/c4ta06594h
PG 8
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CB2HH
UT WOS:000349447200052
ER

PT J
AU Papandrew, AB
   Atkinson, RW
   Unocic, RR
   Zawodzinski, TA
AF Papandrew, Alexander B.
   Atkinson, Robert W., III
   Unocic, Raymond R.
   Zawodzinski, Thomas A., Jr.
TI Ruthenium as a CO-tolerant hydrogen oxidation catalyst for solid acid
   fuel cells
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID CHEMICAL-VAPOR-DEPOSITION; PROTON CONDUCTORS; RU NANOPARTICLES;
   THIN-FILMS; PT-RU; ALUMINA; ELECTRODES; SEPARATION; MEMBRANE; SILICA
AB Carbon supported Ru nanoparticles were implemented in composite anodes of fuel-generating hydrogen pumps and electricity-generating fuel cells based on the inorganic proton conductor CsH2PO4. In cells operating at 250 degrees C, Ru catalysts are more tolerant to CO than Pt at cell currents greater than 500 mA cm(-2) and are stable in a fuel stream containing 10% CO for over 160 hours. Hydrogen-air fuel cells fabricated with Ru-based anodes performed comparably to those with Pt-based anodes in both pure hydrogen and in a hydrogen-rich simulated reformate containing 10% CO.
C1 [Papandrew, Alexander B.; Atkinson, Robert W., III; Zawodzinski, Thomas A., Jr.] Univ Tennessee, Knoxville, TN 37996 USA.
   [Unocic, Raymond R.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN USA.
   [Zawodzinski, Thomas A., Jr.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN USA.
RP Papandrew, AB (reprint author), Univ Tennessee, Knoxville, TN 37996 USA.
EM apapandrew@utk.edu
OI Unocic, Raymond/0000-0002-1777-8228
FU Office of Naval Research [N000141210887]
FX This work was supported by the Office of Naval Research (Award
   N000141210887). Microscopy was conducted as part of a user proposal at
   ORNL's Center for Nanophase Materials Sciences (CNMS), which is an
   Office of Science User Facility. A.B.P thanks Samuel St. John and Ramez
   Elgammal for helpful comments on the manuscript.
NR 25
TC 6
Z9 6
U1 7
U2 20
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 7
BP 3984
EP 3987
DI 10.1039/c4ta06451h
PG 4
WC Chemistry, Physical; Energy & Fuels; Materials Science,
   Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CB2HH
UT WOS:000349447200090
ER

PT J
AU Leng, X
   Bozovic, I
AF Leng, Xiang
   Bozovic, Ivan
TI Controlling Superconductivity in La2-xSrxCuO4+delta by Ozone and Vacuum
   Annealing
SO JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
LA English
DT Article
DE La2-xSrxCuO4+delta; Hin films; Olecular beam epitaxy; Zone and vacuum
   annealing
ID THIN-FILMS; GROWTH; STRAIN; TRANSITION; DIFFUSION; PHASE; TC
AB In this study we performed a series of ozone and vacuum annealing experiments on epitaxial La2-xSrxCuO4+delta thin films. The transition temperature after each annealing step has been measured by the mutual inductance technique. The relationship between the effective doping and the vacuum annealing time has been studied. Short-time ozone annealing at 470 degrees C oxidizes an under-doped film all the way to the overdoped regime. The subsequent vacuum annealing at 350 to 380 degrees C slowly brings the sample across the optimal doping point back to the undoped, non-superconducting state. Several ozone and vacuum annealing cycles have been done on the same sample and the effects were found to be repeatable and reversible Vacuum annealing of ozone-loaded La2-xSrxCuO4+delta (LSCO) films is a very controllable process, allowing one to tune the doping level of LSCO in small steps across the superconducting dome, which can be used for fundamental physics studies.
C1 [Leng, Xiang; Bozovic, Ivan] Brookhaven Natl Lab, Condensed Matter & Mat Sci Dept, Upton, NY 11973 USA.
RP Bozovic, I (reprint author), Brookhaven Natl Lab, Condensed Matter & Mat Sci Dept, Upton, NY 11973 USA.
EM bozovic@bnl.gov
NR 19
TC 1
Z9 1
U1 4
U2 14
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1557-1939
EI 1557-1947
J9 J SUPERCOND NOV MAGN
JI J. Supercond. Nov. Magn
PD JAN
PY 2015
VL 28
IS 1
BP 71
EP 74
DI 10.1007/s10948-014-2888-2
PG 4
WC Physics, Applied; Physics, Condensed Matter
SC Physics
GA CB0XH
UT WOS:000349350500010
ER

PT J
AU Jung, SY
   Notton, T
   Fong, E
   Shusteff, M
   Weinberger, LS
AF Jung, Seung-Yong
   Notton, Timothy
   Fong, Erika
   Shusteff, Maxim
   Weinberger, Leor S.
TI Spatial tuning of acoustofluidic pressure nodes by altering net sonic
   velocity enables high-throughput, efficient cell sorting
SO LAB ON A CHIP
LA English
DT Article
ID SURFACE ACOUSTIC-WAVES; ON-CHIP; ACOUSTOPHORESIS; SEPARATION
AB Particle sorting using acoustofluidics has enormous potential but widespread adoption has been limited by complex device designs and low throughput. Here, we report high-throughput separation of particles and T lymphocytes (600 mu L min(-1)) by altering the net sonic velocity to reposition acoustic pressure nodes in a simple two-channel device. The approach is generalizable to other microfluidic platforms for rapid, high-throughput analysis.
C1 [Jung, Seung-Yong; Notton, Timothy; Weinberger, Leor S.] Univ Calif San Francisco, Dept Biochem & Biophys, San Francisco, CA 94143 USA.
   [Jung, Seung-Yong; Weinberger, Leor S.] Gladstone Inst Virol & Immunol, San Francisco, CA 94158 USA.
   [Notton, Timothy; Weinberger, Leor S.] Univ Calif Berkeley, Joint Grad Grp Bioengn, San Francisco, CA 94158 USA.
   [Notton, Timothy; Weinberger, Leor S.] Univ Calif San Francisco, San Francisco, CA 94158 USA.
   [Fong, Erika; Shusteff, Maxim] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
   [Fong, Erika] Boston Univ, Dept Biomed Engn, Boston, MA 02215 USA.
   [Weinberger, Leor S.] Univ Calif San Francisco, Calif Inst Quantitat Biosci QB3, San Francisco, CA 94158 USA.
RP Shusteff, M (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
EM shusteff1@llnl.gov; leor.weinberger@gladstone.ucsf.edu
FU NIH Director's Pioneer Award Program [OD017181]; NIH award [AI109611];
   UC Office of the President Lab Fees Research Program [237909]; U.S.
   Department of Energy [DE-AC52-07NA27344]; LLNL LDRD program [14-LW-077];
   LLNL Lawrence Scholar Graduate Program [LLNL-JRNL-665514]
FX The authors thank J. Hamilton and E. Behymer (LLNL Microtechnology
   Center) for device fabrication and K. Chu for the 3-D graphics. This
   work was supported by the NIH Director's Pioneer Award Program award
   OD017181 (L.S.W.), NIH award AI109611 (L.S.W.), and by the UC Office of
   the President Lab Fees Research Program, Grant ID #237909 (L.S.W.). M.S.
   acknowledges support from the U.S. Department of Energy
   (DE-AC52-07NA27344), and the LLNL LDRD program (14-LW-077). EJF
   acknowledges support from the LLNL Lawrence Scholar Graduate Program.
   LLNL-JRNL-665514.
NR 14
TC 2
Z9 2
U1 8
U2 22
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 4
BP 1000
EP 1003
DI 10.1039/c4lc01342e
PG 4
WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience
   & Nanotechnology
SC Biochemistry & Molecular Biology; Chemistry; Science & Technology -
   Other Topics
GA CB1QY
UT WOS:000349404200007
PM 25563937
ER

PT J
AU Gerver, RE
   Gomez-Sjoberg, R
   Baxter, BC
   Thorn, KS
   Fordyce, PM
   Diaz-Botia, CA
   Helms, BA
   DeRisi, JL
AF Gerver, R. E.
   Gomez-Sjoeberg, R.
   Baxter, B. C.
   Thorn, K. S.
   Fordyce, P. M.
   Diaz-Botia, C. A.
   Helms, B. A.
   DeRisi, J. L.
TI Programmable microfluidic synthesis of spectrally encoded microspheres
   (vol 12, pg 4716, 2012)
SO LAB ON A CHIP
LA English
DT Correction
C1 [Gerver, R. E.] UC San Francisco, UC Berkeley Joint Grad Grp Bioengn, San Francisco, CA 94158 USA.
   [Gerver, R. E.; Baxter, B. C.; Fordyce, P. M.; DeRisi, J. L.] Howard Hughes Med Inst, Chevy Chase, MD 20815 USA.
   [Gomez-Sjoeberg, R.; Thorn, K. S.; Fordyce, P. M.; DeRisi, J. L.] Univ Calif San Francisco, Dept Biochem & Biophys, San Francisco, CA 94158 USA.
   [Gomez-Sjoeberg, R.; Diaz-Botia, C. A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Engn, Berkeley, CA 94720 USA.
   [Baxter, B. C.; Helms, B. A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
RP DeRisi, JL (reprint author), Howard Hughes Med Inst, Chevy Chase, MD 20815 USA.
EM joe@derisilab.ucsf.edu
NR 1
TC 0
Z9 0
U1 6
U2 10
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 4
BP 1213
EP 1213
DI 10.1039/c5lc90018b
PG 1
WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience
   & Nanotechnology
SC Biochemistry & Molecular Biology; Chemistry; Science & Technology -
   Other Topics
GA CB1QY
UT WOS:000349404200033
PM 25619960
ER

PT J
AU Xu, EZ
   Li, Z
   Martinez, JA
   Sinitsyn, N
   Htoon, H
   Li, N
   Swartzentruber, B
   Hollingsworth, JA
   Wang, J
   Zhang, SX
AF Xu, E. Z.
   Li, Z.
   Martinez, J. A.
   Sinitsyn, N.
   Htoon, H.
   Li, Nan
   Swartzentruber, B.
   Hollingsworth, J. A.
   Wang, Jian
   Zhang, S. X.
TI Diameter dependent thermoelectric properties of individual SnTe
   nanowires
SO NANOSCALE
LA English
DT Article
ID TOPOLOGICAL CRYSTALLINE INSULATOR; PERFORMANCE BULK THERMOELECTRICS;
   THERMAL-CONDUCTIVITY; TRANSPORT-PROPERTIES; SILICON NANOWIRES; FIGURE;
   MERIT; ALLOYS; BAND; ENHANCEMENT
AB The lead-free compound tin telluride (SnTe) has recently been suggested to be a promising thermoelectric material. In this work, we report on the first thermoelectric study of individual single-crystalline SnTe nanowires with different diameters ranging from similar to 218 to similar to 913 nm. Measurements of thermopower S, electrical conductivity sigma and thermal conductivity. were carried out on the same nanowires over a temperature range of 25-300 K. While the electrical conductivity does not show a strong diameter dependence, the thermopower increases by a factor of two when the nanowire diameter is decreased from similar to 913 nm to similar to 218 nm. The thermal conductivity of the measured NWs is lower than that of the bulk SnTe, which may arise from the enhanced phonon surface boundary scattering and phonon-defect scattering. Temperature dependent figure of merit ZT was determined for individual nanowires and the achieved maximum value at room temperature is about three times higher than that in bulk samples of comparable carrier density.
C1 [Xu, E. Z.; Li, Z.; Zhang, S. X.] Indiana Univ, Dept Phys, Bloomington, IN 47405 USA.
   [Martinez, J. A.] New Mexico State Univ, Dept Chem & Mat Engn, Las Cruces, NM 88003 USA.
   [Sinitsyn, N.] Los Alamos Natl Lab, Theoret Div, Los Alamos, NM 87545 USA.
   [Li, Z.; Htoon, H.; Li, Nan; Hollingsworth, J. A.] Los Alamos Natl Lab, Mat Phys & Applicat Div, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA.
   [Swartzentruber, B.] Sandia Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA.
   [Wang, Jian] Los Alamos Natl Lab, MST, Los Alamos, NM 87545 USA.
RP Zhang, SX (reprint author), Indiana Univ, Dept Phys, Bloomington, IN 47405 USA.
EM sxzhang@indiana.edu
RI Wang, Jian/F-2669-2012; Li, Nan /F-8459-2010; 
OI Wang, Jian/0000-0001-5130-300X; Li, Nan /0000-0002-8248-9027; Htoon,
   Han/0000-0003-3696-2896
FU LDRD program at Los Alamos National Laboratory; U.S. Department of
   Energy (DOE) Office of Science [DE-AC52-06NA25396, DE-AC04-94AL85000]
FX S.X.Z., H.H., J.A.H., and N.S. acknowledge support from LDRD program at
   Los Alamos National Laboratory. We thank John Nogan, Anthony R. James,
   Douglas V. Pete, Denise B. Webb and Renjie Chen for experimental
   assistances. This work was performed, in part, at the Center for
   Integrated Nanotechnologies, an Office of Science User Facility operated
   for the U.S. Department of Energy (DOE) Office of Science by Los Alamos
   National Laboratory (Contract DE-AC52-06NA25396) and Sandia National
   Laboratories (Contract DE-AC04-94AL85000).
NR 61
TC 14
Z9 14
U1 6
U2 100
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 7
BP 2869
EP 2876
DI 10.1039/c4nr05870d
PG 8
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA CB2QQ
UT WOS:000349473200006
PM 25623253
ER

PT J
AU Strelcov, E
   Cothren, J
   Leonard, D
   Borisevich, AY
   Kolmakov, A
AF Strelcov, Evgheni
   Cothren, Joshua
   Leonard, Donovan
   Borisevich, Albina Y.
   Kolmakov, Andrei
TI In situ SEM study of lithium intercalation in individual V2O5 nanowires
SO NANOSCALE
LA English
DT Article
ID TRANSMISSION ELECTRON-MICROSCOPY; ELECTROCHEMICAL LITHIATION; LI
   INTERCALATION; LIXV2O5 SYSTEM; SNO2 NANOWIRE; THIN-FILMS; BATTERIES;
   CHALLENGES; CATHODE; SILICON
AB Progress in rational engineering of Li-ion batteries requires better understanding of the electrochemical processes and accompanying transformations in the electrode materials on multiple length scales. In spite of recent progress in utilizing transmission electron microscopy (TEM) to analyze these materials, in situ scanning electron microscopy (SEM) was mostly overlooked as a powerful tool that allows probing these phenomena on the nano and mesoscale. Here we report on in situ SEM study of lithiation in a V2O5-based single-nanobelt battery with ionic liquid electrolyte. Coupled with cyclic voltammetry measurements, in situ SEM revealed the peculiarities of subsurface intercalation, formation of a solid-electrolyte interface (SEI) and electromigration of liquid. We observed that single-crystalline vanadia nanobelts do not undergo large-scale amorphization or fracture during electrochemical cycling, but rather transform topochemically with only a slight shape distortion. The SEI layer seems to have significant influence on the lithium ion diffusion and overall capacity of the single-nanobelt battery.
C1 [Strelcov, Evgheni] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
   [Strelcov, Evgheni; Cothren, Joshua] So Illinois Univ, Dept Phys, Carbondale, IL 62901 USA.
   [Leonard, Donovan; Borisevich, Albina Y.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
   [Kolmakov, Andrei] Natl Inst Stand & Technol, Ctr Nanoscale Sci & Technol, Gaithersburg, MD 20899 USA.
RP Strelcov, E (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
EM strelcove@ornl.gov
RI Borisevich, Albina/B-1624-2009; Strelcov, Evgheni/H-1654-2013; Kolmakov,
   Andrei/B-1460-2017
OI Borisevich, Albina/0000-0002-3953-8460; Kolmakov,
   Andrei/0000-0001-5299-4121
FU Materials Science and Engineering Division of the U.S. Department of
   Energy; ORNL's Center for Nanophase Materials Sciences (CNMS) -
   Scientific User Facilities Division, Office of Basic Energy Sciences,
   U.S. Department of Energy; NSF [ECCS-0925837]
FX Research was supported by the Materials Science and Engineering Division
   of the U.S. Department of Energy and through a user project supported by
   ORNL's Center for Nanophase Materials Sciences (CNMS), which is
   sponsored by the Scientific User Facilities Division, Office of Basic
   Energy Sciences, U.S. Department of Energy. SIUC part of the research
   was supported through NSF ECCS-0925837 grant. Authors are thankful to Dr
   Yigal Lilah for his help with LabView programming. ES and AK would like
   to thank Dr Sergei V. Kalinin for fruitful discussions of the present
   work. AK thanks Dr. Douglas Meier (NIST) for support with experiment.
NR 36
TC 7
Z9 7
U1 11
U2 125
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 7
BP 3022
EP 3027
DI 10.1039/c4nr06767c
PG 6
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA CB2QQ
UT WOS:000349473200025
PM 25600354
ER

PT J
AU Domingo, N
   Lopez-Mir, L
   Paradinas, M
   Holy, V
   Zelezny, J
   Yi, D
   Suresha, SJ
   Liu, J
   Serrao, CR
   Ramesh, R
   Ocal, C
   Marti, X
   Catalan, G
AF Domingo, Neus
   Lopez-Mir, Laura
   Paradinas, Markos
   Holy, Vaclav
   Zelezny, Jakuv
   Yi, Di
   Suresha, Siriyara J.
   Liu, Jian
   Serrao, Claudy Rayan
   Ramesh, Ramamoorthy
   Ocal, Carmen
   Marti, Xavi
   Catalan, Gustau
TI Giant reversible nanoscale piezoresistance at room temperature in
   Sr2IrO4 thin films
SO NANOSCALE
LA English
DT Article
ID STRAIN SENSORS; SEMICONDUCTOR; TRANSISTOR; NANOWIRES
AB Layered iridates have been the subject of intense scrutiny on account of their unusually strong spin-orbit coupling, which opens up a narrow bandgap in a material that would otherwise be a metal. This insulating state is very sensitive to external perturbations. Here, we show that vertical compression at the nanoscale, delivered using the tip of a standard scanning probe microscope, is capable of inducing a five orders of magnitude change in the room temperature resistivity of Sr2IrO4. The extreme sensitivity of the electronic structure to anisotropic deformations opens up a new angle of interest on this material, with the giant and fully reversible perpendicular piezoresistance rendering iridates as promising materials for room temperature piezotronic devices.
C1 [Domingo, Neus; Lopez-Mir, Laura; Marti, Xavi; Catalan, Gustau] ICN2, Bellaterra 08193, Spain.
   [Lopez-Mir, Laura; Paradinas, Markos; Ocal, Carmen] Inst Ciencia Mat Barcelona CSIC, ICMAB, Bellaterra 08193, Spain.
   [Holy, Vaclav; Zelezny, Jakuv] Charles Univ Prague, Fac Math & Phys, Dept Condensed Matter Phys, CR-12116 Prague 2, Czech Republic.
   [Zelezny, Jakuv; Marti, Xavi] Inst Phys ASCR, Vvi, Prague 16253 6, Czech Republic.
   [Yi, Di; Serrao, Claudy Rayan; Ramesh, Ramamoorthy] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
   [Suresha, Siriyara J.; Liu, Jian; Ramesh, Ramamoorthy] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
   [Liu, Jian; Ramesh, Ramamoorthy] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
   [Marti, Xavi] IGS Res, La Pobla De Mafumet 43140, Tarragona, Spain.
   [Catalan, Gustau] ICREA, Barcelona, Spain.
RP Domingo, N (reprint author), ICN2, Campus Univ Autonoma Barcelona, Bellaterra 08193, Spain.
EM neus.domingo@cin2.es; xavi.marti@igsresearch.com; gustau.catalan@cin2.es
RI Marti, Xavier/E-1103-2014; Catalan, Gustau/D-3233-2015; Domingo,
   Neus/C-1157-2008; Paradinas, Markos/P-3532-2015; Ocal,
   Carmen/G-8590-2013; Zelezny, Jakub/G-5276-2014; Liu, Jian/I-6746-2013;
   Holy, Vaclav/E-1508-2017; 
OI Marti, Xavier/0000-0003-1653-5619; Lopez-Mir, Laura/0000-0002-5279-8849;
   Catalan, Gustau/0000-0003-0214-4828; Domingo, Neus/0000-0002-5229-6638;
   Paradinas, Markos/0000-0003-1006-9506; Ocal, Carmen/0000-0001-8790-8844;
   Zelezny, Jakub/0000-0001-9471-0078; Liu, Jian/0000-0001-7962-2547; Holy,
   Vaclav/0000-0002-0370-6928; , claudy/0000-0003-4737-0693
FU Spanish Ministerio de Ciencia e Innovacion [RYC-2010-06365]; Grant
   Agency of the Czech Republic [P204/11/P339]; ERC [308023, 268066];
   Praemium Academiae of the Academy of Sciences of the Czech Republic;
   National Science Foundation through the Penn State MRSEC; Office of
   Science, Office of Basic Energy Sciences, Materials Sciences and
   Engineering Division, of the U.S. Department of Energy through the
   Quantum Material program in the Materials Sciences Division of Lawrence
   Berkeley National Laboratory [DE-AC02-05CH11231]; Spanish Ministerio de
   Economia y Competitividad [MAT2010-17771, MAT2010-20020,
   MAT2013-47869-C4-1-P, FIS2013-48668-C2-1-P, BES-2013-063424, NANOSELECT
   CSD2007-00041]; Spanish Ministerio de Economia y Competitividad under
   Severo Ochoa Excellence Programme [2013-0295]; Generalitat de Catalunya
   [2014 SGR 501, 2014 SGR 1216]
FX N.D wants to acknowledge the Spanish Ministerio de Ciencia e Innovacion
   for a Ramon y Cajal research grant RYC-2010-06365. X.M. acknowledges the
   Grant Agency of the Czech Republic No. P204/11/P339. G.C. acknowledges
   ERC Starting Grant 308023. T.J. acknowledges ERC Advanced Grant 268066
   and Praemium Academiae of the Academy of Sciences of the Czech Republic.
   Di Yi was sponsored by the National Science Foundation through the Penn
   State MRSEC. J.L. is supported by the Director, Office of Science,
   Office of Basic Energy Sciences, Materials Sciences and Engineering
   Division, of the U.S. Department of Energy under Contract No.
   DE-AC02-05CH11231 through the Quantum Material program in the Materials
   Sciences Division of Lawrence Berkeley National Laboratory. Financial
   support has been obtained under projects from the Spanish Ministerio de
   Economia y Competitividad under projects MAT2010-17771, MAT2010-20020,
   MAT2013-47869-C4-1-P, FIS2013-48668-C2-1-P, BES-2013-063424 and
   NANOSELECT CSD2007-00041 and Severo Ochoa Excellence Programme
   2013-0295, and the Generalitat de Catalunya under projects 2014 SGR 501
   and 2014 SGR 1216.
NR 36
TC 4
Z9 4
U1 9
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 8
BP 3453
EP 3459
DI 10.1039/c4nr06954d
PG 7
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA CB2QY
UT WOS:000349474200015
PM 25649123
ER

PT J
AU Johnson, GE
   Colby, R
   Laskin, J
AF Johnson, Grant E.
   Colby, Robert
   Laskin, Julia
TI Soft landing of bare nanoparticles with controlled size, composition,
   and morphology
SO NANOSCALE
LA English
DT Article
ID MASS-SELECTED IONS; OXYGEN REDUCTION REACTION; GAS AGGREGATION SOURCE;
   ASSEMBLED MONOLAYER SURFACES; SIMPLE METAL-CLUSTERS; GOLD CLUSTERS;
   SILVER NANOPARTICLES; CATALYTIC-PROPERTIES; SHELL NANOPARTICLES;
   PLATINUM CLUSTERS
AB Physical synthesis employing magnetron sputtering and gas aggregation in a modified commercial source has been coupled with size-selection and ion soft landing to prepare bare nanoparticles on surfaces with controlled coverage, size, composition, and morphology. Employing atomic force microscopy (AFM) and scanning electron microscopy (SEM), it is demonstrated that the size and coverage of nanoparticles on flat and stepped surfaces may be controlled using a quadrupole mass filter and the length of deposition, respectively. AFM shows that nanoparticles bind randomly to flat surfaces when soft landed at relatively low coverage (4 x 10(4) ions mu m(-2)). On stepped surfaces at intermediate coverage (4 x 10(5) ions mu m(-2)) nanoparticles bind along step edges forming extended linear chains. At the highest coverage (2 x 10(6) ions mu m(-2)) nanoparticles form a continuous film on flat surfaces. On one surface with sizable defects, the presence of localized imperfections results in agglomeration of nanoparticles onto these features and formation of neighboring zones devoid of particles. Employing high resolution scanning transmission electron microscopy (STEM) and electron energy loss spectroscopy (EELS) the customized magnetron sputtering/gas aggregation source is demonstrated to produce bare single metal particles with controlled morphology as well as bimetallic alloy nanoparticles with defined core-shell structures of that are of interest to catalysis.
C1 [Johnson, Grant E.; Laskin, Julia] Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA.
   [Colby, Robert] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
RP Johnson, GE (reprint author), Pacific NW Natl Lab, Div Phys Sci, POB 999,MSIN K8-88, Richland, WA 99352 USA.
EM Grant.Johnson@pnnl.gov; Julia.Laskin@pnnl.gov
RI Laskin, Julia/H-9974-2012; 
OI Laskin, Julia/0000-0002-4533-9644; Johnson, Grant/0000-0003-3352-4444
FU Laboratory Directed Research and Development Program at the Pacific
   Northwest National Laboratory (PNNL); US Department of Energy, Office of
   Science, Office of Basic Energy Sciences, Division of Chemical Sciences,
   Geosciences & Biosciences of the U.S. Department of Energy (DOE);
   William R. Wiley postdoctoral fellowship; Department of Energy's Office
   of Biological and Environmental Research
FX GEJ acknowledges support from the Laboratory Directed Research and
   Development Program at the Pacific Northwest National Laboratory (PNNL).
   JL acknowledges support from the US Department of Energy, Office of
   Science, Office of Basic Energy Sciences, Division of Chemical Sciences,
   Geosciences & Biosciences of the U.S. Department of Energy (DOE). RC
   acknowledges support from the William R. Wiley postdoctoral fellowship.
   This work 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. PNNL is operated by Battelle
   for the U.S. DOE.
NR 111
TC 10
Z9 10
U1 8
U2 77
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 8
BP 3491
EP 3503
DI 10.1039/c4nr06758d
PG 13
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA CB2QY
UT WOS:000349474200020
PM 25626391
ER

PT J
AU Deans, AR
   Lewis, SE
   Huala, E
   Anzaldo, SS
   Ashburner, M
   Balhoff, JP
   Blackburn, DC
   Blake, JA
   Burleigh, JG
   Chanet, B
   Cooper, LD
   Courtot, M
   Csosz, S
   Cui, H
   Dahdul, W
   Das, S
   Dececchi, TA
   Dettai, A
   Diogo, R
   Druzinsky, RE
   Dumontier, M
   Franz, NM
   Friedrich, F
   Gkoutos, GV
   Haendel, M
   Harmon, LJ
   Hayamizu, TF
   He, YQ
   Hines, HM
   Ibrahim, N
   Jackson, LM
   Jaiswal, P
   James-Zorn, C
   Kohler, S
   Lecointre, G
   Lapp, H
   Lawrence, CJ
   Le Novere, N
   Lundberg, JG
   Macklin, J
   Mast, AR
   Midford, PE
   Miko, I
   Mungall, CJ
   Oellrich, A
   Osumi-Sutherland, D
   Parkinson, H
   Ramirez, MJ
   Richter, S
   Robinson, PN
   Ruttenberg, A
   Schulz, KS
   Segerdell, E
   Seltmann, KC
   Sharkey, MJ
   Smith, AD
   Smith, B
   Specht, CD
   Squires, RB
   Thacker, RW
   Thessen, A
   Fernandez-Triana, J
   Vihinen, M
   Vize, PD
   Vogt, L
   Wall, CE
   Walls, RL
   Westerfeld, M
   Wharton, RA
   Wirkner, CS
   Woolley, JB
   Yoder, MJ
   Zorn, AM
   Mabee, PM
AF Deans, Andrew R.
   Lewis, Suzanna E.
   Huala, Eva
   Anzaldo, Salvatore S.
   Ashburner, Michael
   Balhoff, James P.
   Blackburn, David C.
   Blake, Judith A.
   Burleigh, J. Gordon
   Chanet, Bruno
   Cooper, Laurel D.
   Courtot, Melanie
   Csoesz, Sandor
   Cui, Hong
   Dahdul, Wasila
   Das, Sandip
   Dececchi, T. Alexander
   Dettai, Agnes
   Diogo, Rui
   Druzinsky, Robert E.
   Dumontier, Michel
   Franz, Nico M.
   Friedrich, Frank
   Gkouto, George V.
   Haendel, Melissa
   Harmon, Luke J.
   Hayamizu, Terry F.
   He, Yongqun
   Hines, Heather M.
   Ibrahim, Nizar
   Jackson, Laura M.
   Jaiswal, Pankaj
   James-Zorn, Christina
   Koehler, Sebastian
   Lecointre, Guillaume
   Lapp, Hilmar
   Lawrence, Carolyn J.
   Le Novere, Nicolas
   Lundberg, John G.
   Macklin, James
   Mast, Austin R.
   Midford, Peter E.
   Miko, Istvan
   Mungall, Christopher J.
   Oellrich, Anika
   Osumi-Sutherland, David
   Parkinson, Helen
   Ramirez, Martin J.
   Richter, Stefan
   Robinson, Peter N.
   Ruttenberg, Alan
   Schulz, Katja S.
   Segerdell, Erik
   Seltmann, Katja C.
   Sharkey, Michael J.
   Smith, Aaron D.
   Smith, Barry
   Specht, Chelsea D.
   Squires, R. Burke
   Thacker, Robert W.
   Thessen, Anne
   Fernandez-Triana, Jose
   Vihinen, Mauno
   Vize, Peter D.
   Vogt, Lars
   Wall, Christine E.
   Walls, Ramona L.
   Westerfeld, Monte
   Wharton, Robert A.
   Wirkner, Christian S.
   Woolley, James B.
   Yoder, Matthew J.
   Zorn, Aaron M.
   Mabee, Paula M.
TI Finding Our Way through Phenotypes
SO PLOS BIOLOGY
LA English
DT Article
ID SEMANTIC-WEB; ONTOLOGY; DISEASE; ANATOMY; SEMAPHORINS; BIOLOGY;
   EVOLUTIONARY; TECHNOLOGIES; ASSOCIATION; CHALLENGE
AB Despite a large and multifaceted effort to understand the vast landscape of phenotypic data, their current form inhibits productive data analysis. The lack of a community-wide, consensus-based, human-and machine-interpretable language for describing phenotypes and their genomic and environmental contexts is perhaps the most pressing scientific bottleneck to integration across many key fields in biology, including genomics, systems biology, development, medicine, evolution, ecology, and systematics. Here we survey the current phenomics landscape, including data resources and handling, and the progress that has been made to accurately capture relevant data descriptions for phenotypes. We present an example of the kind of integration across domains that computable phenotypes would enable, and we call upon the broader biology community, publishers, and relevant funding agencies to support efforts to surmount today's data barriers and facilitate analytical reproducibility.
C1 [Deans, Andrew R.; Hines, Heather M.] Penn State Univ, Dept Entomol, University Pk, PA 16802 USA.
   [Lewis, Suzanna E.; Mungall, Christopher J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Genome Div, Berkeley, CA 94720 USA.
   [Huala, Eva] Carnegie Inst Sci, Dept Plant Biol, Stanford, CA 94305 USA.
   [Huala, Eva] Phoenix Bioinformat, Palo Alto, CA USA.
   [Anzaldo, Salvatore S.; Franz, Nico M.] Arizona State Univ, Sch Life Sci, Tempe, AZ USA.
   [Ashburner, Michael] Univ Cambridge, Dept Genet, Cambridge CB2 3EH, England.
   [Balhoff, James P.; Lapp, Hilmar] Natl Evolutionary Synth Ctr, Durham, NC USA.
   [Blackburn, David C.] Calif Acad Sci, Dept Vertebrate Zool & Anthropol, San Francisco, CA 94118 USA.
   [Blake, Judith A.; Hayamizu, Terry F.] Jackson Lab, Bar Harbor, ME 04609 USA.
   [Burleigh, J. Gordon] Univ Florida, Dept Biol, Gainesville, FL USA.
   [Chanet, Bruno; Dettai, Agnes; Lecointre, Guillaume] Museum Natl Hist Nat, Dept Systemat & Evolut, F-75231 Paris, France.
   [Cooper, Laurel D.; Jaiswal, Pankaj] Oregon State Univ, Dept Bot & Plant Pathol, Corvallis, OR 97331 USA.
   [Courtot, Melanie] Simon Fraser Univ, Dept Mol Biol & Biochem, Burnaby, BC V5A 1S6, Canada.
   [Csoesz, Sandor] Ecol Res Grp, MTA ELTE MTM, Budapest, Hungary.
   [Cui, Hong] Univ Arizona, Sch Informat Resources & Lib Sci, Tucson, AZ USA.
   [Dahdul, Wasila; Dececchi, T. Alexander; Jackson, Laura M.; Mabee, Paula M.] Univ S Dakota, Dept Biol, Vermillion, SD 57069 USA.
   [Das, Sandip] Univ Delhi, Dept Bot, Delhi 110007, India.
   [Diogo, Rui] Howard Univ, Coll Med, Dept Anat, Washington, DC USA.
   [Druzinsky, Robert E.] Univ Illinois, Coll Dent, Dept Oral Biol, Chicago, IL USA.
   [Dumontier, Michel] Stanford Ctr Biomed Informat Res, Stanford, CA USA.
   [Friedrich, Frank] Univ Hamburg, Bioctr Grindel & Zool Museum, Hamburg, Germany.
   [Gkouto, George V.] Aberystwyth Univ, Dept Comp Sci, Aberystwyth, Ceredigion, Wales.
   [Haendel, Melissa] Oregon Hlth & Sci Univ, Dept Med Informat & Epidemiol, Portland, OR 97201 USA.
   [Harmon, Luke J.] Univ Idaho, Dept Biol Sci, Moscow, ID 83843 USA.
   [He, Yongqun] Univ Michigan, Sch Med, Unit Lab Anim Med, Dept Microbiol & Immunol,Ctr Computat Med & Bioin, Ann Arbor, MI USA.
   [He, Yongqun] Univ Michigan, Sch Med, Ctr Comprehens Canc, Ann Arbor, MI USA.
   [Ibrahim, Nizar] Univ Chicago, Dept Organismal Biol & Anat, Chicago, IL 60637 USA.
   [James-Zorn, Christina; Zorn, Aaron M.] Cincinnati Childrens Hosp, Div Dev Biol, Cincinnati, OH USA.
   [Koehler, Sebastian] Charite, Inst Med Genet & Human Genet, D-13353 Berlin, Germany.
   [Lawrence, Carolyn J.] Iowa State Univ, Dept Genet Dev & Cell Biol, Ames, IA USA.
   [Lawrence, Carolyn J.] Iowa State Univ, Dept Agron, Ames, IA USA.
   [Le Novere, Nicolas] Babraham Inst, Babraham, Cambs, England.
   [Lundberg, John G.] Acad Nat Sci, Dept Ichthyol, Philadelphia, PA USA.
   [Macklin, James] Eastern Cereal & Oilseed Res Ctr, Ottawa, ON, Canada.
   [Mast, Austin R.] Florida State Univ, Dept Biol Sci, Tallahassee, FL 32306 USA.
   [Oellrich, Anika; Osumi-Sutherland, David; Parkinson, Helen] European Mol Biol Lab, European Bioinformat Inst, Hinxton, Cambs, England.
   [Ramirez, Martin J.] Consejo Nacl Invest Cient & Tecn, Museo Argentino Ciencias Nat, Div Arachnol, RA-1033 Buenos Aires, DF, Argentina.
   [Richter, Stefan; Wirkner, Christian S.] Univ Rostock, Inst Biowissensch, D-18055 Rostock, Germany.
   [Robinson, Peter N.] Charite, Inst Med Genet & Humangenet, D-13353 Berlin, Germany.
   [Ruttenberg, Alan] SUNY Buffalo, Sch Dent Med, Buffalo, NY 14260 USA.
   [Schulz, Katja S.] Smithsonian Inst, Natl Museum Amer Hist, Washington, DC 20560 USA.
   [Segerdell, Erik] Oregon Hlth & Sci Univ, Knight Canc Inst, Portland, OR 97201 USA.
   [Seltmann, Katja C.] Amer Museum Nat Hist, Div Invertebrate Zool, New York, NY 10024 USA.
   [Sharkey, Michael J.] Univ Kentucky, Dept Entomol, Lexington, KY 40546 USA.
   [Smith, Aaron D.] No Arizona Univ, Dept Biol Sci, Flagstaff, AZ 86011 USA.
   [Smith, Barry] SUNY Buffalo, Dept Philosophy, Buffalo, NY 14260 USA.
   [Specht, Chelsea D.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA.
   [Specht, Chelsea D.] Univ Calif Berkeley, Univ & Jepson Herbaria, Berkeley, CA 94720 USA.
   [Squires, R. Burke] NIAID, Bioinformat & Computat Biosci Branch, Off Cyber Infrastruct & Computat Biol, NIH, Bethesda, MD 20892 USA.
   [Thacker, Robert W.] Univ Alabama Birmingham, Dept Biol, Birmingham, AL 35294 USA.
   [Thessen, Anne] Data Detektiv, Waltham, MA USA.
   [Fernandez-Triana, Jose] Canadian Natl Collect Insects, Ottawa, ON, Canada.
   [Vihinen, Mauno] Lund Univ, Dept Expt Med Sci, Lund, Sweden.
   [Vize, Peter D.] Univ Calgary, Dept Biol Sci, Calgary, AB T2N 1N4, Canada.
   [Vogt, Lars] Univ Bonn, Inst Evolut Biol & Okol, Bonn, Germany.
   [Wall, Christine E.] Duke Univ, Dept Evolutionary Anthropol, Durham, NC USA.
   [Walls, Ramona L.] iPlant Collaborat Univ Arizona, Tucson, AZ USA.
   [Westerfeld, Monte] Univ Oregon, Inst Neurosci, Eugene, OR 97403 USA.
   [Wharton, Robert A.; Woolley, James B.] Texas A&M Univ, Dept Entomol, College Stn, TX 77843 USA.
   [Yoder, Matthew J.] Univ Illinois, Illinois Nat Hist Survey, Champaign, IL 61820 USA.
RP Deans, AR (reprint author), Penn State Univ, Dept Entomol, University Pk, PA 16802 USA.
EM adeans@psu.edu
RI Richter, Stefan/E-6256-2012; Friedrich, Frank/A-8309-2015; Jaiswal,
   Pankaj/H-7599-2016; 
OI Le Novere, Nicolas/0000-0002-6309-7327; Osumi-Sutherland,
   David/0000-0002-7073-9172; Lewis, Suzanna/0000-0002-8343-612X; Dahdul,
   Wasila/0000-0003-3162-7490; Balhoff, James/0000-0002-8688-6599; Squires,
   R Burke/0000-0001-9666-6285; Jaiswal, Pankaj/0000-0002-1005-8383; Deans,
   Andrew/0000-0002-2119-4663; Diogo, Rui/0000-0002-9008-1910; Segerdell,
   Erik/0000-0002-9611-1279; Schulz, Katja/0000-0001-7134-3324; He,
   Yongqun/0000-0001-9189-9661; Thessen, Anne/0000-0002-2908-3327;
   Blackburn, David/0000-0002-1810-9886; Vihinen,
   Mauno/0000-0002-9614-7976; Parkinson, Helen/0000-0003-3035-4195; Kohler,
   Sebastian/0000-0002-5316-1399; Courtot, Melanie/0000-0002-9551-6370
FU US National Science Foundation [DEB-0956049]
FX This effort was funded by the US National Science Foundation, grant
   number DEB-0956049. The funders had no role in study design, data
   collection and analysis, decision to publish, or preparation of the
   manuscript.
NR 89
TC 50
Z9 51
U1 16
U2 73
PU PUBLIC LIBRARY SCIENCE
PI SAN FRANCISCO
PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA
SN 1545-7885
J9 PLOS BIOL
JI PLoS. Biol.
PD JAN
PY 2015
VL 13
IS 1
AR e1002033
DI 10.1371/journal.pbio.1002033
PG 9
WC Biochemistry & Molecular Biology; Biology
SC Biochemistry & Molecular Biology; Life Sciences & Biomedicine - Other
   Topics
GA CA8KV
UT WOS:000349169900001
PM 25562316
ER

PT J
AU Yue, L
   Pfafferott, KJ
   Baalwa, J
   Conrod, K
   Dong, CC
   Chui, C
   Rong, R
   Claiborne, DT
   Prince, JL
   Tang, JM
   Ribeiro, RM
   Cormier, E
   Hahn, BH
   Perelson, AS
   Shaw, GM
   Karita, E
   Gilmour, J
   Goepfert, P
   Derdeyn, CA
   Allen, SA
   Borrow, P
   Hunter, E
AF Yue, Ling
   Pfafferott, Katja J.
   Baalwa, Joshua
   Conrod, Karen
   Dong, Catherine C.
   Chui, Cecilia
   Rong, Rong
   Claiborne, Daniel T.
   Prince, Jessica L.
   Tang, Jianming
   Ribeiro, Ruy M.
   Cormier, Emmanuel
   Hahn, Beatrice H.
   Perelson, Alan S.
   Shaw, George M.
   Karita, Etienne
   Gilmour, Jill
   Goepfert, Paul
   Derdeyn, Cynthia A.
   Allen, Susan A.
   Borrow, Persephone
   Hunter, Eric
TI Transmitted Virus Fitness and Host T Cell Responses Collectively Define
   Divergent Infection Outcomes in Two HIV-1 Recipients
SO PLOS PATHOGENS
LA English
DT Article
ID HUMAN-IMMUNODEFICIENCY-VIRUS; VIRAL REPLICATION CAPACITY; NEUTRALIZING
   ANTIBODY-RESPONSE; FUSION INHIBITOR T-20; LONG-TERM SURVIVORS; CLASS-I
   ALLELES; ELITE CONTROLLERS; TYPE-1 INFECTION; CTL ESCAPE;
   IMMUNE-RESPONSES
AB Control of virus replication in HIV-1 infection is critical to delaying disease progression. While cellular immune responses are a key determinant of control, relatively little is known about the contribution of the infecting virus to this process. To gain insight into this interplay between virus and host in viral control, we conducted a detailed analysis of two heterosexual HIV-1 subtype A transmission pairs in which female recipients sharing three HLA class I alleles exhibited contrasting clinical outcomes: R880F controlled virus replication while R463F experienced high viral loads and rapid disease progression. Near full-length single genome amplification defined the infecting transmitted/founder (T/F) virus proteome and subsequent sequence evolution over the first year of infection for both acutely infected recipients. T/F virus replicative capacities were compared in vitro, while the development of the earliest cellular immune response was defined using autologous virus sequence-based peptides. The R880F T/F virus replicated significantly slower in vitro than that transmitted to R463F. While neutralizing antibody responses were similar in both subjects, during acute infection R880F mounted a broad T cell response, the most dominant components of which targeted epitopes from which escape was limited. In contrast, the primary HIV-specific T cell response in R463F was focused on just two epitopes, one of which rapidly escaped. This comprehensive study highlights both the importance of the contribution of the lower replication capacity of the transmitted/founder virus and an associated induction of a broad primary HIV-specific T cell response, which was not undermined by rapid epitope escape, to long-term viral control in HIV-1 infection. It underscores the importance of the earliest CD8 T cell response targeting regions of the virus proteome that cannot mutate without a high fitness cost, further emphasizing the need for vaccines that elicit a breadth of T cell responses to conserved viral epitopes.
C1 [Yue, Ling; Dong, Catherine C.; Rong, Rong; Claiborne, Daniel T.; Prince, Jessica L.; Derdeyn, Cynthia A.; Hunter, Eric] Emory Univ, Emory Vaccine Ctr, Yerkes Natl Primate Res Ctr, Atlanta, GA 30322 USA.
   [Pfafferott, Katja J.; Conrod, Karen; Chui, Cecilia; Borrow, Persephone] Univ Oxford, Nuffield Dept Med, Oxford, England.
   [Baalwa, Joshua; Tang, Jianming; Goepfert, Paul] Univ Alabama Birmingham, Dept Med, Birmingham, AL 35294 USA.
   [Ribeiro, Ruy M.; Perelson, Alan S.] Los Alamos Natl Lab, Los Alamos, NM USA.
   [Cormier, Emmanuel; Gilmour, Jill] Int AIDS Vaccine Initiat, Human Immunol Lab, London, England.
   [Hahn, Beatrice H.; Shaw, George M.] Univ Penn, Dept Med, Perelman Sch Med, Philadelphia, PA 19104 USA.
   [Karita, Etienne] Project San Francisco, Rwanda Zambia HIV Res Project, Kigali, Rwanda.
   [Derdeyn, Cynthia A.; Allen, Susan A.; Hunter, Eric] Emory Univ, Dept Pathol & Lab Med, Atlanta, GA 30322 USA.
RP Borrow, P (reprint author), Univ Oxford, Nuffield Dept Med, Oxford, England.
EM persephone.borrow@ndm.ox.ac.uk; ehunte4@emory.edu
OI Tang, Jianming/0000-0003-0137-7486; Ribeiro, Ruy/0000-0002-3988-8241
FU National Institute of Alergy and Infectious Diseases, National
   Institutes of Health [R01 AI64060, R37 AI51231]; Grand Challenges in
   Global Health Program of the Bill and Melinda Gates Foundation [37874];
   Marie Curie Incoming International Fellowship from the European
   Commission [298450]; Senior Jenner Fellowship; International AIDS
   Vaccine Initiative (SAA), by the generous support of the American people
   through the United States Agency for International Development (USAID);
   Virology Core at the Emory Center for AIDS Research, NIAID, NIH [P30
   AI050409]; Yerkes National Primate Research Center [2P51RR000165-51];
   National Center for Research Resources [P51RR165]; Office of Research
   Infrastructure Programs [OD P51OD11132]; U.S. Department of Energy
   [DE-AC52-06NA25396]; NIH [R01-AI028433, R01-OD011095, UM1-AI100645];
   Action Cycling Fellowships
FX This study was funded by R01 AI64060 (EH) and R37 AI51231 (EH) from the
   National Institute of Alergy and Infectious Diseases, National
   Institutes of Health, by the Grand Challenges in Global Health Program
   of the Bill and Melinda Gates Foundation (#37874) (GMS and PB) and a
   Marie Curie Incoming International Fellowship from the European
   Commission (298450) (KJP). PB received salary support from a Senior
   Jenner Fellowship and is a Jenner Institute Investigator. Field costs
   were provided by the International AIDS Vaccine Initiative (SAA), made
   possible in part by the generous support of the American people through
   the United States Agency for International Development (USAID). The
   contents are the responsibility of the study authors and do not
   necessarily reflect the views of USAID or the United States Government.
   This work also was supported, in part, by the Virology Core at the Emory
   Center for AIDS Research (Grant P30 AI050409, NIAID, NIH), and in part
   by the Yerkes National Primate Research Center base grant
   (2P51RR000165-51), funded by the National Center for Research Resources
   P51RR165 and is currently supported by the Office of Research
   Infrastructure Programs/OD P51OD11132. Portions of this work were done
   under the auspices of the U.S. Department of Energy under contract
   DE-AC52-06NA25396 and supported by NIH grants R01-AI028433, R01-OD011095
   and UM1-AI100645. DTC and JLP were supported in part by Action Cycling
   Fellowships. The funders had no role in study design, data collection
   and analysis, decision to publish, or preparation of the manuscript.
NR 107
TC 13
Z9 13
U1 7
U2 13
PU PUBLIC LIBRARY SCIENCE
PI SAN FRANCISCO
PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA
SN 1553-7366
EI 1553-7374
J9 PLOS PATHOG
JI PLoS Pathog.
PD JAN
PY 2015
VL 11
IS 1
AR e1004565
DI 10.1371/journal.ppat.1004565
PG 21
WC Microbiology; Parasitology; Virology
SC Microbiology; Parasitology; Virology
GA CA7OF
UT WOS:000349106100011
PM 25569444
ER

PT J
AU Tomiyasu, H
   Zhao, JL
   Ni, XL
   Zeng, X
   Elsegood, MRJ
   Jones, B
   Redshaw, C
   Teate, SJ
   Yamato, T
AF Tomiyasu, Hirotsugu
   Zhao, Jiang-Lin
   Ni, Xin-Long
   Zeng, Xi
   Elsegood, Mark R. J.
   Jones, Beth
   Redshaw, Carl
   Teate, Simon J.
   Yamato, Takehiko
TI Positive and negative allosteric effects of thiacalix[4]arene-based
   receptors having urea and crown-ether moieties
SO RSC ADVANCES
LA English
DT Article
ID 1,3-ALTERNATE CONFORMATION; ANION RECOGNITION; UNCOMMON
   REGIOSELECTIVITY; MOLECULAR RECOGNITION; CHARGE-TRANSFER; S-ALKYLATION;
   METAL IONS; LOWER RIM; FLUORESCENT; BINDING
AB Heteroditopic receptors (4(a-e)) based on a thiacalix[4] arene in the 1,3-alternate conformation, which have two urea moieties linking various phenyl groups substituted with either electron-donating or -withdrawing groups at their m-, or p-positions with a crown-ether moiety at the opposite side of the thiacalix[4] arene cavity, have been synthesized. The two examples with p-CH3- (4(b)) and p-NO2-substituted (4(e)) phenyl groups have been characterized by X-ray crystallography. The binding properties of receptor 4(e) were investigated by means of H-1 NMR spectroscopic and absorption titration experiments in CHCl3-DMSO (10 : 1, v/v) solution in the presence of K+ ions and various anions. Interestingly, it was found that receptor 4(e), which possesses two p-nitrophenyl ureido moieties, can complex most efficiently in the urea cavity or the crown-ether moiety; and the plausible allosteric effect of receptor 4(e) was also studied.
C1 [Tomiyasu, Hirotsugu; Zhao, Jiang-Lin; Yamato, Takehiko] Saga Univ, Fac Sci & Engn, Dept Appl Chem, Saga 8408502, Japan.
   [Ni, Xin-Long; Zeng, Xi] Guizhou Univ, Key Lab Macrocycl & Supramol Chem Guizhou Prov, Guiyang 550025, Guizhou, Peoples R China.
   [Elsegood, Mark R. J.; Jones, Beth] Loughborough Univ Technol, Dept Chem, Loughborough LE11 3TU, Leics, England.
   [Redshaw, Carl] Univ Hull, Dept Chem, Kingston Upon Hull HU6 7RX, N Humberside, England.
   [Teate, Simon J.] Berkeley Lab, ALS, Berkeley, CA 94720 USA.
RP Yamato, T (reprint author), Saga Univ, Fac Sci & Engn, Dept Appl Chem, Honjo Machi 1, Saga 8408502, Japan.
EM yamatot@cc.saga-u.ac.jp
RI Redshaw, Carl/C-5644-2009
OI Redshaw, Carl/0000-0002-2090-1688
FU OTEC at Saga University; International Cooperation Projects of Guizhou
   Province [20137005]; EPSRC; Office of Science, Office of Basic Energy
   Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]
FX This work was performed under the Cooperative Research Program of
   "Network Joint Research Center for Materials and Devices (Institute for
   Materials Chemistry and Engineering, Kyushu University)". We would like
   to thank the OTEC at Saga University and the International Cooperation
   Projects of Guizhou Province (no. 20137005) for financial support. CR
   thanks the EPSRC for a travel grant. 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 89
TC 6
Z9 6
U1 1
U2 6
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 19
BP 14747
EP 14755
DI 10.1039/c4ra15905e
PG 9
WC Chemistry, Multidisciplinary
SC Chemistry
GA CB2CP
UT WOS:000349434600082
ER

PT J
AU Ghasr, MT
   Le Pape, Y
   Scott, DB
   Zoughi, R
AF Ghasr, Mohammad T.
   Le Pape, Yann
   Scott, David B.
   Zoughi, Reza
TI Holographical Microwave Imaging of Corroded Steel Bars in Concrete
SO ACI MATERIALS JOURNAL
LA English
DT Article
DE corrosion; nondestructive evaluation; reinforcing steel;
   three-dimensional microwave imaging
ID PREDICTIVE MODELS; CRACKING
AB Corrosion assessment of embedded steel in concrete structures is generally performed by electrochemical methods that are not fully nondestructive because the device requires connection to the steel. For practical applications, the development of a truly nondestructive technique for the detection of corrosion is desirable. This paper presents an experimental study of a wideband microwave three-dimensional synthetic aperture radar imaging technique applied to reinforced concrete specimens subjected to corrosion. Two orthogonal wave polarization directions were used for this purpose. Two-dimensional microwave image slices were analyzed and compared with the actual loss of steel measured during the destructive testing. As expected, the results indicated that higher-frequency images have higher spatial resolution, while the signal penetration became more limited at these frequencies. Though the relatively high moisture content significantly increased the dissipative properties against electromagnetic propagation, the technique was capable of differentiating between corroded and non-corroded steel bars.
C1 [Ghasr, Mohammad T.] Missouri Univ Sci & Technol, Missouri S&T, Appl Microwave Nondestruct Testing Lab, Rolla, MO 65409 USA.
   [Le Pape, Yann] Oak Ridge Natl Lab, Oak Ridge, TN USA.
   [Scott, David B.] Elect Power Res Inst, Palo Alto, CA USA.
   [Zoughi, Reza] Missouri S&T, Appl Microwave Nondestruct Testing Lab, Rolla, MO USA.
RP Ghasr, MT (reprint author), Missouri Univ Sci & Technol, Missouri S&T, Appl Microwave Nondestruct Testing Lab, Rolla, MO 65409 USA.
OI Le Pape, Yann/0000-0001-5410-6546
NR 18
TC 0
Z9 0
U1 1
U2 4
PU AMER CONCRETE INST
PI FARMINGTON HILLS
PA 38800 COUNTRY CLUB DR, FARMINGTON HILLS, MI 48331 USA
SN 0889-325X
EI 1944-737X
J9 ACI MATER J
JI ACI Mater. J.
PD JAN-FEB
PY 2015
VL 112
IS 1
BP 115
EP 124
PG 10
WC Construction & Building Technology; Materials Science, Multidisciplinary
SC Construction & Building Technology; Materials Science
GA CA6WR
UT WOS:000349057000013
ER

PT J
AU Artusa, DR
   Avignone, FT
   Azzolini, O
   Balata, M
   Banks, TI
   Bari, G
   Beeman, J
   Bellini, F
   Bersani, A
   Biassoni, M
   Brofferio, C
   Bucci, C
   Cai, XZ
   Camacho, A
   Canonica, L
   Cao, XG
   Capelli, S
   Carbone, L
   Cardani, L
   Carrettoni, M
   Casali, N
   Chiesa, D
   Chott, N
   Clemenza, M
   Copello, S
   Cosmelli, C
   Cremonesi, O
   Creswick, RJ
   Dafinei, I
   Dally, A
   Datskov, V
   De Biasi, A
   Deninno, MM
   Di Domizio, S
   di Vacri, ML
   Ejzak, L
   Fang, DQ
   Farach, HA
   Faverzani, M
   Fernandes, G
   Ferri, E
   Ferroni, F
   Fiorini, E
   Franceschi, MA
   Freedman, SJ
   Fujikawa, BK
   Giachero, A
   Gironi, L
   Giuliani, A
   Goett, J
   Gorla, P
   Gotti, C
   Gutierrez, TD
   Haller, EE
   Han, K
   Heeger, KM
   Hennings-Yeomans, R
   Huang, HZ
   Kadel, R
   Kazkaz, K
   Keppel, G
   Kolomensky, YG
   Li, YL
   Ligi, C
   Liu, X
   Ma, YG
   Maiano, C
   Maino, M
   Martinez, M
   Maruyama, RH
   Mei, Y
   Moggi, N
   Morganti, S
   Napolitano, T
   Nisi, S
   Nones, C
   Norman, EB
   Nucciotti, A
   O'Donnell, T
   Orio, F
   Orlandi, D
   Ouellet, JL
   Pallavicini, M
   Palmieri, V
   Pattavina, L
   Pavan, M
   Pedretti, M
   Pessina, G
   Pettinacci, V
   Piperno, G
   Pira, C
   Pirro, S
   Previtali, E
   Rampazzo, V
   Rosenfeld, C
   Rusconi, C
   Sala, E
   Sangiorgio, S
   Scielzo, ND
   Sisti, M
   Smith, AR
   Taffarello, L
   Tenconi, M
   Terranova, F
   Tian, WD
   Tomei, C
   Trentalange, S
   Ventura, G
   Vignati, M
   Wang, BS
   Wang, HW
   Wielgus, L
   Wilson, J
   Winslow, LA
   Wise, T
   Woodcraft, A
   Zanotti, L
   Zarra, C
   Zhu, BX
   Zucchelli, S
AF Artusa, D. R.
   Avignone, F. T., III
   Azzolini, O.
   Balata, M.
   Banks, T. I.
   Bari, G.
   Beeman, J.
   Bellini, F.
   Bersani, A.
   Biassoni, M.
   Brofferio, C.
   Bucci, C.
   Cai, X. Z.
   Camacho, A.
   Canonica, L.
   Cao, X. G.
   Capelli, S.
   Carbone, L.
   Cardani, L.
   Carrettoni, M.
   Casali, N.
   Chiesa, D.
   Chott, N.
   Clemenza, M.
   Copello, S.
   Cosmelli, C.
   Cremonesi, O.
   Creswick, R. J.
   Dafinei, I.
   Dally, A.
   Datskov, V.
   De Biasi, A.
   Deninno, M. M.
   Di Domizio, S.
   di Vacri, M. L.
   Ejzak, L.
   Fang, D. Q.
   Farach, H. A.
   Faverzani, M.
   Fernandes, G.
   Ferri, E.
   Ferroni, F.
   Fiorini, E.
   Franceschi, M. A.
   Freedman, S. J.
   Fujikawa, B. K.
   Giachero, A.
   Gironi, L.
   Giuliani, A.
   Goett, J.
   Gorla, P.
   Gotti, C.
   Gutierrez, T. D.
   Haller, E. E.
   Han, K.
   Heeger, K. M.
   Hennings-Yeomans, R.
   Huang, H. Z.
   Kadel, R.
   Kazkaz, K.
   Keppel, G.
   Kolomensky, Yu. G.
   Li, Y. L.
   Ligi, C.
   Liu, X.
   Ma, Y. G.
   Maiano, C.
   Maino, M.
   Martinez, M.
   Maruyama, R. H.
   Mei, Y.
   Moggi, N.
   Morganti, S.
   Napolitano, T.
   Nisi, S.
   Nones, C.
   Norman, E. B.
   Nucciotti, A.
   O'Donnell, T.
   Orio, F.
   Orlandi, D.
   Ouellet, J. L.
   Pallavicini, M.
   Palmieri, V.
   Pattavina, L.
   Pavan, M.
   Pedretti, M.
   Pessina, G.
   Pettinacci, V.
   Piperno, G.
   Pira, C.
   Pirro, S.
   Previtali, E.
   Rampazzo, V.
   Rosenfeld, C.
   Rusconi, C.
   Sala, E.
   Sangiorgio, S.
   Scielzo, N. D.
   Sisti, M.
   Smith, A. R.
   Taffarello, L.
   Tenconi, M.
   Terranova, F.
   Tian, W. D.
   Tomei, C.
   Trentalange, S.
   Ventura, G.
   Vignati, M.
   Wang, B. S.
   Wang, H. W.
   Wielgus, L.
   Wilson, J.
   Winslow, L. A.
   Wise, T.
   Woodcraft, A.
   Zanotti, L.
   Zarra, C.
   Zhu, B. X.
   Zucchelli, S.
TI Searching for Neutrinoless Double-Beta Decay of Te-130 with CUORE
SO ADVANCES IN HIGH ENERGY PHYSICS
LA English
DT Review
ID RADIOACTIVE CONTAMINATION; RESPONSE STABILIZATION; RARE EVENTS;
   BOLOMETERS; VALIDATION; DETECTORS; CUORICINO; MACRO
AB Neutrinoless double-beta (0 gamma beta beta) decay is a hypothesized lepton-number-violating process that offers the only known means of asserting the possible Majorana nature of neutrino mass. The Cryogenic Underground Observatory for Rare Events (CUORE) is an upcoming experiment designed to search for 0 gamma beta beta decay of Te-130 using an array of 988 TeO2 crystal bolometers operated at 10 mK. The detector will contain 206 kg of Te-130 and have an average energy resolution of 5 keV; the projected 0 gamma beta beta decay half-life sensitivity after five years of livetime is 1.6 x 10 2(6) y at 1 sigma (9.5 x 10(25) y at the 90% confidence level), which corresponds to an upper limit on the effective Majorana mass in the range 40-100 meV (50-130 meV). In this paper, we review the experimental techniques used in CUORE as well as its current status and anticipated physics reach.
C1 [Artusa, D. R.; Avignone, F. T., III; Chott, N.; Creswick, R. J.; Farach, H. A.; Wilson, J.] Univ S Carolina, Dept Phys & Astron, Columbia, SC 29208 USA.
   [Artusa, D. R.; Balata, M.; Banks, T. I.; Bucci, C.; Canonica, L.; Casali, N.; Nisi, S.; Orlandi, D.; Pattavina, L.; Pirro, S.; Zarra, C.] Ist Nazl Fis Nucl, Lab Nazl Gran Sasso, I-67010 Laquila, Italy.
   [Azzolini, O.; Camacho, A.; De Biasi, A.; Palmieri, V.; Pira, C.; Rampazzo, V.] Ist Nazl Fis Nucl, Lab Nazl Legnaro, I-35020 Padua, Italy.
   [Banks, T. I.; Freedman, S. J.; Hennings-Yeomans, R.; Kolomensky, Yu. G.; O'Donnell, T.; Ouellet, J. L.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
   [Banks, T. I.; Freedman, S. J.; Fujikawa, B. K.; Han, K.; Mei, Y.; Ouellet, J. L.; Smith, A. R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA.
   [Bari, G.; Deninno, M. M.; Moggi, N.] Ist Nazl Fis Nucl, Sez Bologna, I-40127 Bologna, Italy.
   [Beeman, J.; Haller, E. E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
   [Bellini, F.; Cardani, L.; Cosmelli, C.; Ferroni, F.; Piperno, G.] Univ Roma La Sapienza, Dipartimento Fis, I-00185 Rome, Italy.
   [Bellini, F.; Cardani, L.; Cosmelli, C.; Dafinei, I.; Ferroni, F.; Morganti, S.; Orio, F.; Pettinacci, V.; Piperno, G.; Tomei, C.; Vignati, M.] Ist Nazl Fis Nucl, Sez Roma, I-00185 Rome, Italy.
   [Bersani, A.; Di Domizio, S.; Fernandes, G.; Pallavicini, M.] Ist Nazl Fis Nucl, Sez Genova, I-16146 Genoa, Italy.
   [Biassoni, M.; Brofferio, C.; Capelli, S.; Carrettoni, M.; Chiesa, D.; Clemenza, M.; Faverzani, M.; Ferri, E.; Fiorini, E.; Giachero, A.; Gironi, L.; Gotti, C.; Maiano, C.; Maino, M.; Nucciotti, A.; Pavan, M.; Terranova, F.; Zanotti, L.] Univ Milano Bicocca, Dipartimento Fis, I-20126 Milan, Italy.
   [Biassoni, M.; Brofferio, C.; Capelli, S.; Carbone, L.; Carrettoni, M.; Chiesa, D.; Clemenza, M.; Cremonesi, O.; Datskov, V.; Faverzani, M.; Ferri, E.; Fiorini, E.; Giachero, A.; Gironi, L.; Gotti, C.; Maiano, C.; Maino, M.; Nucciotti, A.; Pavan, M.; Pessina, G.; Rusconi, C.; Sala, E.; Sisti, M.; Terranova, F.; Zanotti, L.] Ist Nazl Fis Nucl, Sez Milano Bicocca, I-20126 Milan, Italy.
   [Cao, X. G.; Fang, D. Q.; Li, Y. L.; Ma, Y. G.; Tian, W. D.] Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
   [Di Domizio, S.; Fernandes, G.; Pallavicini, M.] Univ Genoa, Dipartimento Fis, I-16146 Genoa, Italy.
   [Dally, A.; Ejzak, L.; Wielgus, L.; Wise, T.] Univ Wisconsin, Dept Phys, Madison, WI 53706 USA.
   [Ligi, C.; Napolitano, T.] Ist Nazl Fis Nucl, Lab Nazl Frascati, I-00044 Frascati, Italy.
   [Giuliani, A.; Tenconi, M.] Ctr Spectrometrie Nucl & Spectrometrie Masse, F-91405 Orsay, France.
   [Gutierrez, T. D.] Calif Polytech State Univ San Luis Obispo, Dept Phys, San Luis Obispo, CA 93407 USA.
   [Haller, E. E.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
   [Heeger, K. M.; Maruyama, R. H.] Yale Univ, Dept Phys, New Haven, CT 06520 USA.
   [Huang, H. Z.; Trentalange, S.; Winslow, L. A.; Zhu, B. X.] Univ Calif Los Angeles, Dept Phys & Astron, Los Angeles, CA 90095 USA.
   [Kadel, R.; Kolomensky, Yu. G.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Phys, Berkeley, CA 94720 USA.
   [Kazkaz, K.; Norman, E. B.; Sangiorgio, S.; Scielzo, N. D.; Wang, B. S.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
   [Martinez, M.] Univ Zaragoza, Lab Fis Nucl & Astroparticulas, E-50009 Zaragoza, Spain.
   [Nones, C.] CEA Saclay, Serv Phys Particules, F-91191 Gif sur Yvette, France.
   [Norman, E. B.; Wang, B. S.] Univ Calif Berkeley, Dept Nucl Engn, Berkeley, CA 94720 USA.
   [Taffarello, L.] Ist Nazl Fis Nucl, Sez Padova, I-35131 Padua, Italy.
   [Ventura, G.] Univ Firenze, Dipartimento Fis, I-50125 Florence, Italy.
   [Ventura, G.] Ist Nazl Fis Nucl, Sez Firenze, I-50125 Florence, Italy.
   [Woodcraft, A.] Univ Edinburgh, Astron Inst, SUPA, Edinburgh EH9 3HJ, Midlothian, Scotland.
   [Zucchelli, S.] Univ Bologna, Dipartimento Fis, I-40127 Bologna, Italy.
RP Cremonesi, O (reprint author), Ist Nazl Fis Nucl, Sez Milano Bicocca, I-20126 Milan, Italy.
EM cuore-spokesperson@lngs.infn.it
RI Ligi, Carlo/M-4007-2016; Gironi, Luca/P-2860-2016; capelli,
   silvia/G-5168-2012; Ma, Yu-Gang/M-8122-2013; Casali, Nicola/C-9475-2017;
   Han, Ke/D-3697-2017; Faverzani, Marco/K-3865-2016; Di Domizio,
   Sergio/L-6378-2014; Maruyama, Reina/A-1064-2013; Giachero,
   Andrea/I-1081-2013; Kolomensky, Yury/I-3510-2015; Pattavina,
   Luca/I-7498-2015; Pallavicini, Marco/G-5500-2012; Martinez,
   Maria/K-4827-2012; Nucciotti, Angelo/I-8888-2012; Bellini,
   Fabio/D-1055-2009; Chiesa, Davide/H-7240-2014; Vignati,
   Marco/H-1684-2013; Ferri, Elena/L-8531-2014
OI Ligi, Carlo/0000-0001-7943-7704; Gironi, Luca/0000-0003-2019-0967;
   capelli, silvia/0000-0002-0300-2752; Ma, Yu-Gang/0000-0002-0233-9900;
   Casali, Nicola/0000-0003-3669-8247; Han, Ke/0000-0002-1609-7367; Gotti,
   Claudio/0000-0003-2501-9608; Faverzani, Marco/0000-0001-8119-2953; Di
   Domizio, Sergio/0000-0003-2863-5895; Maruyama,
   Reina/0000-0003-2794-512X; Giachero, Andrea/0000-0003-0493-695X;
   Kolomensky, Yury/0000-0001-8496-9975; Pattavina,
   Luca/0000-0003-4192-849X; Pallavicini, Marco/0000-0001-7309-3023;
   Martinez, Maria/0000-0002-9043-4691; Nucciotti,
   Angelo/0000-0002-8458-1556; Bellini, Fabio/0000-0002-2936-660X; Chiesa,
   Davide/0000-0003-1978-1727; Vignati, Marco/0000-0002-8945-1128; Ferri,
   Elena/0000-0003-1425-3669
FU Istituto Nazionale di Fisica Nucleare (INFN); National Science
   Foundation [NSF-PHY-0605119, NSF-PHY-0500337, NSF-PHY-0855314,
   NSF-PHY-0902171, NSF-PHY-0969852]; Alfred P. Sloan Foundation;
   University of Wisconsin Foundation; Yale University; US Department of
   Energy (DOE) Office of Science [DE-AC02-05CH11231, DE-AC52-07NA27344];
   DOE Office of Science, Office of Nuclear Physics [DE-FG02-08ER41551,
   DEFG03-00ER41138]
FX The CUORE Collaboration thanks the directors and staff of the Laboratori
   Nazionali del Gran Sasso and the technical staff of our laboratories.
   This work was supported by the Istituto Nazionale di Fisica Nucleare
   (INFN); the National Science Foundation under Grant nos.
   NSF-PHY-0605119, NSF-PHY-0500337, NSF-PHY-0855314, NSF-PHY-0902171, and
   NSF-PHY-0969852; the Alfred P. Sloan Foundation; the University of
   Wisconsin Foundation; and Yale University. This material is also based
   upon work supported by the US Department of Energy (DOE) Office of
   Science under Contract nos. DE-AC02-05CH11231 and DE-AC52-07NA27344; and
   by the DOE Office of Science, Office of Nuclear Physics, under Contract
   nos. DE-FG02-08ER41551 and DEFG03-00ER41138. This research used
   resources of the National Energy Research Scientific Computing Center
   (NERSC).
NR 45
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U1 5
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PU HINDAWI PUBLISHING CORP
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 1687-7357
EI 1687-7365
J9 ADV HIGH ENERGY PHYS
JI Adv. High. Energy Phys.
PY 2015
AR 879871
DI 10.1155/2015/879871
PG 13
WC Physics, Particles & Fields
SC Physics
GA CB0TO
UT WOS:000349340400001
ER

PT J
AU Shearer, CK
   Elardo, SM
   Petro, NE
   Borg, LE
   McCubbin, FM
AF Shearer, Charles K.
   Elardo, Stephen M.
   Petro, Noah E.
   Borg, Lars E.
   McCubbin, Francis M.
TI Origin of the lunar highlands Mg-suite: An integrated petrology,
   geochemistry, chronology, and remote sensing perspective
SO AMERICAN MINERALOGIST
LA English
DT Review
DE Moon; lunar highlands; chronology; Mg-suite plutonic rocks; planetary
   crust; planetary differentiation; Review
ID PRISTINE MOON ROCKS; NORITIC ANORTHOSITE CLAST; PICRITIC GLASS-BEADS;
   FRA MAURO FORMATION; SM-ND AGE; ION MICROPROBE; MARE BASALTS; FERROAN
   ANORTHOSITES; BULK COMPOSITION; MAGMA OCEAN
AB The Mg-suite represents an enigmatic episode of lunar highlands magmatism that presumably represents the first stage of crustal building following primordial differentiation. This review examines the mineralogy, geochemistry, petrology, chronology, and the planetary-scale distribution of this suite of highlands plutonic rocks, presents models for their origin, examines petrogenetic relationships to other highlands rocks, and explores the link between this style of magmatism and early stages of lunar differentiation. Of the models considered for the origin of the parent magmas for the Mg-suite, the data best fit a process in which hot (solidus temperature at >= 2 GPa = 1600 to 1800 degrees C) and less dense (rho similar to 3100 kg/m(3)) early lunar magma ocean cumulates rise to the base of the crust during cumulate pile overturn. Some decompressional melting would occur, but placing a hot cumulate horizon adjacent to the plagioclase-rich primordial crust and KREEP-rich lithologies (at temperatures of <1300 degrees C) would result in the hybridization of these divergent primordial lithologies, producing Mg-suite parent magmas. As urKREEP (primeval KREEP) is not the "petrologic driver" of this style of magmatism, outside of the Procellarum KREEP Terrane (PKT), Mg-suite magmas are not required to have a KREEP signature. Evaluation of the chronology of this episode of highlands evolution indicates that Mg-suite magmatism was initiated soon after primordial differentiation (<10 m.y.). Alternatively, the thermal event associated with the mantle overturn may have disrupted the chronometers utilized to date the primordial crust. Petrogenetic relationships between the Mg-suite and other highlands suites (e.g., alkali-suite and magnesian anorthositic granulites) are consistent with both fractional crystallization processes and melting of distinctly different hybrid sources.
C1 [Shearer, Charles K.; Elardo, Stephen M.; McCubbin, Francis M.] Univ New Mexico, Inst Meteorit, Dept Earth & Planetary Sci, Albuquerque, NM 87131 USA.
   [Petro, Noah E.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA.
   [Borg, Lars E.] Lawrence Livermore Natl Lab, Div Chem Sci, Livermore, CA 94550 USA.
RP Shearer, CK (reprint author), Univ New Mexico, Inst Meteorit, Dept Earth & Planetary Sci, Albuquerque, NM 87131 USA.
EM cshearer@unm.edu
RI Elardo, Stephen/E-5865-2010; Petro, Noah/F-5340-2013
FU NASA Cosmochemistry Program; NASA Lunar Advanced Science for Exploration
   Research Program [NNX13AH85G, NNX13AJ58G, NNX13AK32G]; NASA Earth and
   Space Science Fellowship [NNX12AO15H]; NASA grant from the LASER Program
   [SCEX22013D]; Lunar Reconnaissance Orbiter Project; NASA Cosmochemistry
   Program [NNH12AT841]
FX The authors thank the conveners (Allan Treiman, Meenakshi Wadhwa,
   Charles Shearer) for their work in organizing the Second Conference on
   the Lunar Highlands Crust (July 13-15, 2012), which was as timely as it
   was informative, and Stu McCallum and Dave Mogk for providing expert
   field guidance during the excursions to the Stillwater Complex. Ryan
   Zeigler and Carle Pieters are thanked for their insightful reviews that
   substantially improved this review. Associate editor Peter Isaacson
   provided useful comments and timely reviews of this lengthy manuscript.
   Our group is also indebted to both Peter Isaacson and Rachel Klima for
   organizing this special issue. C.K.S. acknowledges support from the NASA
   Cosmochemistry Program and NASA Lunar Advanced Science for Exploration
   Research Program during this study (grant no. NNX13AH85G and NNX13AJ58G
   to C.K.S.). S.M.E. acknowledges support from NASA Earth and Space
   Science Fellowship NNX12AO15H. N.E.P. acknowledges the support of NASA
   grant SCEX22013D from the LASER Program and the Lunar Reconnaissance
   Orbiter Project. L.E.B. acknowledges support from the NASA
   Cosmochemistry Program (grant no. NNH12AT841 to L.E.B.) during this
   study. F.M.M. acknowledges support from the NASA Lunar Advanced Science
   for Exploration Research Program during this study (grant no. NNX13AK32G
   to F.M.). This contribution has made use of the NASA Astrophysics Data
   System.
NR 263
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U1 4
U2 24
PU MINERALOGICAL SOC AMER
PI CHANTILLY
PA 3635 CONCORDE PKWY STE 500, CHANTILLY, VA 20151-1125 USA
SN 0003-004X
EI 1945-3027
J9 AM MINERAL
JI Am. Miner.
PD JAN
PY 2015
VL 100
IS 1
BP 294
EP 325
DI 10.2138/am-2015-4817
PG 32
WC Geochemistry & Geophysics; Mineralogy
SC Geochemistry & Geophysics; Mineralogy
GA AY2RJ
UT WOS:000347436600032
ER

PT J
AU Mao, DQ
   Liu, XG
   Qiao, QL
   Yin, WT
   Zhao, M
   Cole, JM
   Cui, JN
   Xu, ZC
AF Mao, Deqi
   Liu, Xiaogang
   Qiao, Qinglong
   Yin, Wenting
   Zhao, Miao
   Cole, Jacqueline M.
   Cui, Jingnan
   Xu, Zhaochao
TI Coumarin 545: an emission reference dye with a record-low temperature
   coefficient for ratiometric fluorescence based temperature measurements
SO ANALYST
LA English
DT Article
ID MICROFLUIDIC DEVICES; LIVING CELLS; THERMOMETER; SENSOR; RANGE;
   AGGREGATION; POLYMER; PROBES; FILM
AB The emission intensities of coumarin 545 solution exhibit a low temperature dependence, with a record-low temperature coefficient of only similar to 0.025% per degrees C. This monomer-aggregate coupled fluorescence system can be used for ratiometric temperature measurements with high spatial and temporal resolutions; three different working modes have been demonstrated.
C1 [Mao, Deqi; Qiao, Qinglong; Cui, Jingnan; Xu, Zhaochao] Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116012, Peoples R China.
   [Mao, Deqi; Qiao, Qinglong; Yin, Wenting; Zhao, Miao; Xu, Zhaochao] Chinese Acad Sci, Dalian Inst Chem Phys, Key Lab Separat Sci Analyt Chem, Dalian 116023, Peoples R China.
   [Liu, Xiaogang; Cole, Jacqueline M.] Univ Cambridge, Cavendish Lab, Dept Phys, Cambridge CB3 0HE, England.
   [Cole, Jacqueline M.] Argonne Natl Lab, Argonne, IL 60439 USA.
RP Cole, JM (reprint author), Univ Cambridge, Cavendish Lab, Dept Phys, Cambridge CB3 0HE, England.
EM jmc61@cam.ac.uk; jncui@dlut.edu.cn; zcxu@dicp.ac.cn
RI Cole, Jacqueline/C-5991-2008; Liu, Xiaogang/H-2189-2011
OI Liu, Xiaogang/0000-0002-2553-2068
FU Singapore Economic Development Board; National Natural Science
   Foundation of China [21402191, 21276251]; Fulbright Commission; DOE
   Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357];
   Ministry of Human Resources and Social Security of PRC; 100 talents
   program - Chinese Academy of Sciences; State Key Laboratory of Fine
   Chemicals of China [KF1105]; National Science Fund for Excellent Young
   Scholars [21422606]
FX X. L. is grateful to Singapore Economic Development Board for a Clean
   Energy Scholarship. W. T. is supported by the National Natural Science
   Foundation of China (21402191). J.M.C. thanks the Fulbright Commission
   for a UK-US Fulbright Scholar Award, hosted by Argonne National
   Laboratory where work done was supported by DOE Office of Science,
   Office of Basic Energy Sciences, under contract no. DE-AC02-06CH11357.
   J.C. and Z.X. acknowledge financial support from the National Natural
   Science Foundation of China (21276251), Ministry of Human Resources and
   Social Security of PRC, the 100 talents program funded by Chinese
   Academy of Sciences, State Key Laboratory of Fine Chemicals of China
   (KF1105) and the National Science Fund for Excellent Young Scholars
   (21422606).
NR 28
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U1 4
U2 35
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 4
BP 1008
EP 1013
DI 10.1039/c4an02075h
PG 6
WC Chemistry, Analytical
SC Chemistry
GA CB1BX
UT WOS:000349362700007
PM 25563387
ER

PT J
AU Chen, JM
   Fung, JW
   Mo, G
   Deng, F
   West, TO
AF Chen, J. M.
   Fung, J. W.
   Mo, G.
   Deng, F.
   West, T. O.
TI Atmospheric inversion of surface carbon flux with consideration of the
   spatial distribution of US crop production and consumption
SO BIOGEOSCIENCES
LA English
DT Article
ID NET PRIMARY PRODUCTIVITY; NORTH-AMERICA; ECOSYSTEM MODEL; UNITED-STATES;
   DIOXIDE EXCHANGE; CO2 OBSERVATIONS; SINKS; FOREST; RESOLUTION; TRANSPORT
AB In order to improve quantification of the spatial distribution of carbon sinks and sources in the conterminous US, we conduct a nested global atmospheric inversion with detailed spatial information on crop production and consumption. County-level cropland net primary productivity, harvested biomass, soil carbon change, and human and livestock consumption data over the conterminous US are used for this purpose. Time-dependent Bayesian synthesis inversions are conducted based on CO2 observations at 210 stations to infer CO2 fluxes globally at monthly time steps with a nested focus on 30 regions in North America. Prior land surface carbon fluxes are first generated using a bio-spheric model, and the inversions are constrained using prior fluxes with and without adjustments for crop production and consumption over the 2002-2007 period. After these adjustments, the inverted regional carbon sink in the US Midwest increases from 0.25 +/- 0.03 to 0.42 +/- 0.13 PgC yr(-1), whereas the large sink in the US southeast forest region is weakened from 0.41 +/- 0.12 to 0.29 +/- 0.12 PgC yr(-1). These adjustments also reduce the inverted sink in the west region from 0.066 +/- 0.04 to 0.040 +/- 0.02 PgC yr(-1) because of high crop consumption and respiration by humans and livestock. The general pattern of sink increases in crop production areas and sink decreases (or source increases) in crop consumption areas highlights the importance of considering the lateral carbon transfer in crop products in atmospheric inverse modeling, which provides a reliable atmospheric perspective of the overall carbon balance at the continental scale but is unreliable for separating fluxes from different ecosystems.
C1 [Chen, J. M.] Nanjing Univ, Intt Inst Earth Syst Sci, Nanjing 210008, Jiangsu, Peoples R China.
   [Chen, J. M.; Fung, J. W.; Mo, G.] Univ Toronto, Dept Geog, Toronto, ON M5S 3G3, Canada.
   [Chen, J. M.; Fung, J. W.; Mo, G.] Univ Toronto, Program Planning, Toronto, ON M5S 3G3, Canada.
   [Deng, F.] Univ Toronto, Dept Phys, Toronto, ON M5S 3G3, Canada.
   [West, T. O.] Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD USA.
RP Chen, JM (reprint author), Nanjing Univ, Intt Inst Earth Syst Sci, Nanjing 210008, Jiangsu, Peoples R China.
EM chenj@geog.utoronto.ca
OI Deng, Feng/0000-0002-1381-0243
FU Chinese Ministry of Science and Technology [2010CB950704]; Canadian
   Foundation of Climate and Atmospheric Sciences (CFCAS) [GR-646]; Canada
   Research Chair program
FX This research is supported by a research grant (2010CB950704) under the
   Global Change Program of the Chinese Ministry of Science and Technology,
   an individual grant (GR-646) from the previous Canadian Foundation of
   Climate and Atmospheric Sciences (CFCAS), and a Canada Research Chair
   program.
NR 75
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Z9 2
U1 0
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 2
BP 323
EP 343
DI 10.5194/bg-12-323-2015
PG 21
WC Ecology; Geosciences, Multidisciplinary
SC Environmental Sciences & Ecology; Geology
GA CA5XR
UT WOS:000348982200004
ER

PT J
AU King, AW
   Andres, RJ
   Davis, KJ
   Hafer, M
   Hayes, DJ
   Huntzinger, DN
   de Jong, B
   Kurz, WA
   McGuire, AD
   Vargas, R
   Wei, Y
   West, TO
   Woodall, CW
AF King, A. W.
   Andres, R. J.
   Davis, K. J.
   Hafer, M.
   Hayes, D. J.
   Huntzinger, D. N.
   de Jong, B.
   Kurz, W. A.
   McGuire, A. D.
   Vargas, R.
   Wei, Y.
   West, T. O.
   Woodall, C. W.
TI North America's net terrestrial CO2 exchange with the atmosphere
   1990-2009
SO BIOGEOSCIENCES
LA English
DT Article
ID GLOBAL CARBON-CYCLE; INTERANNUAL VARIABILITY; UNITED-STATES; BUDGET;
   BALANCE; INVERSIONS; FORESTS; MODELS; SINKS; LAND
AB Scientific understanding of the global carbon cycle is required for developing national and international policy to mitigate fossil fuel CO2 emissions by managing terrestrial carbon uptake. Toward that understanding and as a contribution to the REgional Carbon Cycle Assessment and Processes (RECCAP) project, this paper provides a synthesis of net land-atmosphere CO2 exchange for North America (Canada, United States, and Mexico) over the period 1990-2009. Only CO2 is considered, not methane or other greenhouse gases. This synthesis is based on results from three different methods: atmospheric inversion, inventory-based methods and terrestrial biosphere modeling. All methods indicate that the North American land surface was a sink for atmospheric CO2, with a net transfer from atmosphere to land. Estimates ranged from -890 to -280 TgC yr(-1), where the mean of atmospheric inversion estimates forms the lower bound of that range (a larger land sink) and the inventory-based estimate using the production approach the upper (a smaller land sink). This relatively large range is due in part to differences in how the approaches represent trade, fire and other disturbances and which ecosystems they include. Integrating across estimates, "best" estimates (i.e., measures of central tendency) are -472 +/- 281 TgC yr(-1) based on the mean and standard deviation of the distribution and -360 TgC yr(-1) (with an interquartile range of -496 to -337) based on the median. Considering both the fossil fuel emissions source and the land sink, our analysis shows that North America was, however, a net contributor to the growth of CO2 in the atmosphere in the late 20th and early 21st century. With North America's mean annual fossil fuel CO2 emissions for the period 1990-2009 equal to 1720 Tg C yr(-1) and assuming the estimate of -472 TgC yr(-1) as an approximation of the true terrestrial CO2 sink, the continent's source : sink ratio for this time period was 1720 : 472, or nearly 4 : 1.
C1 [King, A. W.; Andres, R. J.; Hayes, D. J.; Wei, Y.] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA.
   [King, A. W.; Andres, R. J.; Hayes, D. J.; Wei, Y.] Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN USA.
   [Davis, K. J.] Penn State Univ, Dept Meteorol, University Pk, PA 16802 USA.
   [Hafer, M.] Nat Resources Canada, Canadian Forest Serv, Victoria, BC, Canada.
   [Huntzinger, D. N.] No Arizona Univ, Sch Earth Sci & Environm Sustainabil, Flagstaff, AZ 86011 USA.
   [de Jong, B.] Colegio Frontera Sur, Unidad Campeche, Campeche, Mexico.
   [McGuire, A. D.] Univ Alaska, Alaska Cooperat Fish & Wildlife Res Unit, US Geol Survey, Fairbanks, AK 99701 USA.
   [Vargas, R.] Univ Delaware, Dept Plant & Soil Sci, Newark, DE 19717 USA.
   [West, T. O.] Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD USA.
   [Woodall, C. W.] US Forest Serv, Northern Res Stn, USDA, St Paul, MN USA.
RP King, AW (reprint author), Oak Ridge Natl Lab, Div Environm Sci, POB 2008, Oak Ridge, TN 37831 USA.
EM kingaw@ornl.gov
RI Vargas, Rodrigo/C-4720-2008
OI Vargas, Rodrigo/0000-0001-6829-5333
FU US Department of Energy (DOE), Office of Science, Biological and
   Environmental Research (BER), Climate & Environmental Sciences Division;
   DOE [DE-AC05-00OR22725]; US government [DE-AC05-00OR22725]; NASA
   [NNX13AQ06G]; NASA's Terrestrial Ecosystems and Carbon Cycle Program
FX We thank Devin A. White of the Geographic Information Science and
   Technology Group, Oak Ridge National Laboratory, for the calculation of
   internally consistent North American, Northern Hemisphere, and global
   land areas. Research and preparation of this report was sponsored by the
   US Department of Energy (DOE), Office of Science, Biological and
   Environmental Research (BER), Climate & Environmental Sciences Division,
   and was performed at Oak Ridge National Laboratory (ORNL). ORNL is
   managed by UT-Battelle, LLC, for the DOE under contract
   DE-AC05-00OR22725. The manuscript has been co-authored by employees of a
   contractor of the US government under contract DE-AC05-00OR22725.
   Accordingly, the US government retains a nonexclusive, royalty-free
   license to publish or reproduce the published form of this contribution,
   or allow others to do so, for US government purposes. R. Vargas
   acknowledges support from NASA under the Carbon Monitoring System
   (NNX13AQ06G). K. J. Davis acknowledges support from NASA's Terrestrial
   Ecosystems and Carbon Cycle Program. Any use of trade, firm, or product
   names is for descriptive purposes only and does not imply endorsement by
   the USA Government.
NR 72
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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 2
BP 399
EP 414
DI 10.5194/bg-12-399-2015
PG 16
WC Ecology; Geosciences, Multidisciplinary
SC Environmental Sciences & Ecology; Geology
GA CA5XR
UT WOS:000348982200009
ER

PT J
AU Bond-Lamberty, B
   Fisk, JP
   Holm, JA
   Bailey, V
   Bohrer, G
   Gough, CM
AF Bond-Lamberty, B.
   Fisk, J. P.
   Holm, J. A.
   Bailey, V.
   Bohrer, G.
   Gough, C. M.
TI Moderate forest disturbance as a stringent test for gap and big-leaf
   models
SO BIOGEOSCIENCES
LA English
DT Article
ID NET PRIMARY PRODUCTION; CARBON STORAGE; BOREAL FOREST; UNITED-STATES;
   TEMPERATE FOREST; DECIDUOUS FOREST; CENTRAL CANADA; USE EFFICIENCY;
   LAND-USE; SUCCESSION
AB Disturbance-induced tree mortality is a key factor regulating the carbon balance of a forest, but tree mortality and its subsequent effects are poorly represented processes in terrestrial ecosystem models. It is thus unclear whether models can robustly simulate moderate (non-catastrophic) disturbances, which tend to increase biological and structural complexity and are increasingly common in aging US forests. We tested whether three forest ecosystem models - Biome-BGC (BioGeochemical Cycles), a classic big-leaf model, and the ZELIG and ED (Ecosystem Demography) gap-oriented models - could reproduce the resilience to moderate disturbance observed in an experimentally manipulated forest (the Forest Accelerated Succession Experiment in northern Michigan, USA, in which 38% of canopy dominants were stem girdled and compared to control plots). Each model was parameterized, spun up, and disturbed following similar protocols and run for 5 years post-disturbance. The models replicated observed declines in aboveground biomass well. Biome-BGC captured the timing and rebound of observed leaf area index (LAI), while ZELIG and ED correctly estimated the magnitude of LAI decline. None of the models fully captured the observed post-disturbance C fluxes, in particular gross primary production or net primary production (NPP). Biome-BGC NPP was correctly resilient but for the wrong reasons, and could not match the absolute observational values. ZELIG and ED, in contrast, exhibited large, unobserved drops in NPP and net ecosystem production. The biological mechanisms proposed to explain the observed rapid resilience of the C cycle are typically not incorporated by these or other models. It is thus an open question whether most ecosystem models will simulate correctly the gradual and less extensive tree mortality characteristic of moderate disturbances.
C1 [Bond-Lamberty, B.] Univ Maryland, Joint Global Change Res Inst, Pacific NW Natl Lab, College Pk, MD 20740 USA.
   [Fisk, J. P.] Univ Maryland, Dept Geog Sci, College Pk, MD 20742 USA.
   [Holm, J. A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Climate Sci Dept, Berkeley, CA 94720 USA.
   [Bailey, V.] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Bohrer, G.] Ohio State Univ, Dept Civil Environm & Geodet Engn, Columbus, OH 43210 USA.
   [Gough, C. M.] Virginia Commonwealth Univ, Dept Biol, Richmond, VA 23284 USA.
RP Bond-Lamberty, B (reprint author), Univ Maryland, Joint Global Change Res Inst, Pacific NW Natl Lab, 5825 Univ Res Court,Suite 3500, College Pk, MD 20740 USA.
EM bondlamberty@pnnl.gov
RI Bond-Lamberty, Ben/C-6058-2008; Holm, Jennifer/D-3318-2015; 
OI Bond-Lamberty, Ben/0000-0001-9525-4633; Holm,
   Jennifer/0000-0001-5921-3068; Bohrer, Gil/0000-0002-9209-9540; Bailey,
   Vanessa/0000-0002-2248-8890
FU Office of Science of the US Department of Energy; Jeffrey Chambers;
   Climate and Environmental Sciences Division, Office of Science, US
   Department of Energy (DOE) [DE-SC0006708]; Ameriflux Management Project
   through Lawrence Berkeley National Laboratory [7096915]
FX B. Bond-Lamberty and V. L. Bailey were supported by the Office of
   Science of the US Department of Energy, as part of the Terrestrial
   Ecosystem Sciences Program. J. A. Holm was supported by Jeffrey Chambers
   for part of this work. C. M. Gough and FASET were supported by the
   Climate and Environmental Sciences Division, Office of Science, US
   Department of Energy (DOE) (Award No. DE-SC0006708) and by the Ameriflux
   Management Project (Flux 506 Core Site agreement No. 7096915) through
   Lawrence Berkeley National Laboratory. We acknowledge the University of
   Michigan Biological Station for infrastructure and logistics support and
   are grateful for the insightful comments of two anonymous referees.
NR 82
TC 3
Z9 3
U1 2
U2 17
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 2
BP 513
EP 526
DI 10.5194/bg-12-513-2015
PG 14
WC Ecology; Geosciences, Multidisciplinary
SC Environmental Sciences & Ecology; Geology
GA CA5XR
UT WOS:000348982200016
ER

PT J
AU Liu, TB
   Cox, JT
   Hu, DH
   Deng, XC
   Hu, JZ
   Hu, MY
   Xiao, J
   Shao, YY
   Tang, KQ
   Liu, J
AF Liu, Tianbiao
   Cox, Jonathan T.
   Hu, Dehong
   Deng, Xuchu
   Hu, Jianzhi
   Hu, Mary Y.
   Xiao, Jie
   Shao, Yuyan
   Tang, Keqi
   Liu, Jun
TI A fundamental study on the [(mu-Cl)(3)Mg-2(THF)(6)](+) dimer
   electrolytes for rechargeable Mg batteries
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID SUBAMBIENT PRESSURE IONIZATION; MAGNESIUM BATTERIES; ENERGY-STORAGE;
   NANOELECTROSPRAY; COMPLEX
AB The long sought solvated [MgCl](+) species in the Mg-dimer electrolytes was characterized by soft mass spectrometry. The presented study provides an insightful understanding on the electrolyte chemistry of rechargeable Mg batteries.
C1 [Liu, Tianbiao; Xiao, Jie; Shao, Yuyan; Liu, Jun] Pacific NW Natl Lab, Energy Proc & Mat Div, Richland, WA 99352 USA.
   [Cox, Jonathan T.; Tang, Keqi] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA.
   [Hu, Dehong; Deng, Xuchu; Hu, Jianzhi; Hu, Mary Y.] Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, Richland, WA 99352 USA.
RP Liu, TB (reprint author), Pacific NW Natl Lab, Energy Proc & Mat Div, POB 999, Richland, WA 99352 USA.
EM Tianbiao.Liu@pnnl.gov
RI Shao, Yuyan/A-9911-2008; Hu, Dehong/B-4650-2010; Liu,
   Tianbiao/A-3390-2011; Hu, Jian Zhi/F-7126-2012
OI Shao, Yuyan/0000-0001-5735-2670; Hu, Dehong/0000-0002-3974-2963; 
FU Joint Center for Energy Storage Research (JCESR); U.S. Department of
   Energy (DOE), Office of Science, and Basic Energy Sciences; JCESR; NIH
   National Cancer Institute [1R33CA155252]; General Medical Sciences
   [GM103491-12]; Department of Energy Office of Biological and
   Environmental Research Genome Sciences Program under the Pan-omics
   project; DOE's Office of Biological and Environmental Research and
   located at PNNL
FX This work was supported as part of the Joint Center for Energy Storage
   Research (JCESR), an Energy Innovation Hub funded by the U.S. Department
   of Energy (DOE), Office of Science, and Basic Energy Sciences. Work
   related to the preparation of the electrolytes, electrochemistry test,
   and ultrahigh field <SUP>25</SUP>Mg NMR was supported by JCESR. Work
   related to the SPIN source was supported by the NIH National Cancer
   Institute (1R33CA155252) as well as the General Medical Sciences
   (GM103491-12) by the Department of Energy Office of Biological and
   Environmental Research Genome Sciences Program under the Pan-omics
   project. The Raman and <SUP>25</SUP>Mg NMR data were collected at the
   William R. Wiley Environmental Molecular Science Laboratory, a national
   scientific user facility sponsored by the DOE's Office of Biological and
   Environmental Research and located at PNNL. PNNL is a multiprogram
   laboratory operated by Battelle Memorial Institute for DOE.
NR 25
TC 9
Z9 9
U1 5
U2 58
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 12
BP 2312
EP 2315
DI 10.1039/c4cc07621d
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CA5BG
UT WOS:000348921600026
PM 25562393
ER

PT J
AU Zhang, YM
   Li, BY
   Krishna, R
   Wu, ZL
   Ma, DX
   Shi, Z
   Pham, T
   Forrest, K
   Space, B
   Ma, SQ
AF Zhang, Yiming
   Li, Baiyan
   Krishna, Rajamani
   Wu, Zili
   Ma, Dingxuan
   Shi, Zhan
   Pham, Tony
   Forrest, Katherine
   Space, Brian
   Ma, Shengqian
TI Highly selective adsorption of ethylene over ethane in a MOF featuring
   the combination of open metal site and pi-complexation
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID ORGANIC FRAMEWORKS; KINETIC SEPARATION; OLEFIN/PARAFFIN SEPARATIONS;
   HYDROCARBON SEPARATIONS; OLEFIN-PARAFFIN; PROPANE; SORPTION;
   PERFORMANCE; ABSORPTION; PROPYLENE
AB The introduction of the combination of open metal site (OMS) and pi-complexation into MOF has led to very high ethylene-ethane adsorption selectivity at 318 K, as illustrated in the context of MIL-101-Cr-SO3Ag. The interactions with ethylene from both OMS and pi-complexation in MIL-101-Cr-SO3Ag have been investigated by in situ IR spectroscopic studies and computational calculations, which suggest that pi-complexation contributes dominantly to the high ethylene-ethane adsorption selectivity.
C1 [Zhang, Yiming; Li, Baiyan; Pham, Tony; Forrest, Katherine; Space, Brian; Ma, Shengqian] Univ S Florida, Dept Chem, Tampa, FL 33620 USA.
   [Li, Baiyan; Ma, Dingxuan; Shi, Zhan] Jilin Univ, Coll Chem, State Key Lab Inorgan Synth & Preparat Chem, Changchun 130012, Peoples R China.
   [Krishna, Rajamani] Univ Amsterdam, vant Hoff Inst Mol Sci, NL-1098 XH Amsterdam, Netherlands.
   [Wu, Zili] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
   [Wu, Zili] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
RP Li, BY (reprint author), Univ S Florida, Dept Chem, 4202 E Fowler Ave, Tampa, FL 33620 USA.
EM libaiyan@gmail.com; sqma@usf.edu
RI Krishna, Rajamani/A-1098-2012; Pham, Tony/A-3787-2014; Ma,
   Shengqian/B-4022-2012; Wu, Zili/F-5905-2012
OI Krishna, Rajamani/0000-0002-4784-8530; Ma,
   Shengqian/0000-0002-1897-7069; Wu, Zili/0000-0002-4468-3240
FU University of South Florida; National Science Foundation [DMR-1352065,
   CHE-1152362]; XSEDE [TG-DMR090028]
FX The authors acknowledge the University of South Florida and the National
   Science Foundation (DMR-1352065) for financial support of this work. A
   portion of this research including the in situ IR work was conducted at
   the Center for Nanophase Materials Sciences, which is a DOE Office of
   Science User Facility. B.S. acknowledges the National Science Foundation
   (Award No. CHE-1152362), the computational resources that were made
   available by a XSEDE Grant (No. TG-DMR090028), and the use of the
   services provided by Research Computing at the University of South
   Florida.
NR 42
TC 23
Z9 23
U1 19
U2 126
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 13
BP 2714
EP 2717
DI 10.1039/c4cc09774b
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CB0ME
UT WOS:000349319500057
PM 25575193
ER

PT J
AU Hu, ZC
   Huang, GX
   Lustig, WP
   Wang, FM
   Wang, H
   Teat, SJ
   Banerjee, D
   Zhang, DQ
   Li, J
AF Hu, Zhichao
   Huang, Guangxi
   Lustig, William P.
   Wang, Fangming
   Wang, Hao
   Teat, Simon J.
   Banerjee, Debasis
   Zhang, Deqing
   Li, Jing
TI Achieving exceptionally high luminescence quantum efficiency by
   immobilizing an AIE molecular chromophore into a metal-organic framework
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID WHITE-LIGHT EMISSION; AGGREGATION-INDUCED EMISSION; SEMICONDUCTOR BULK
   MATERIALS; SECONDARY BUILDING UNITS; COMMENSURATE ADSORPTION;
   FLUORESCENCE; PHOSPHORS; PHOTOLUMINESCENCE; SEPARATION; PHASE
AB We design a new yellow phosphor with high quantum yield by immobilizing a preselected chromophore into a rigid framework. Coating a blue light-emitting diode (LED) with this compound readily generates white light with high luminous efficacy. The new yellow phosphor demonstrates great potential for use in phosphor-converted white LEDs.
C1 [Hu, Zhichao; Lustig, William P.; Wang, Fangming; Wang, Hao; Banerjee, Debasis; Li, Jing] Rutgers State Univ, Dept Chem & Chem Biol, Piscataway, NJ 08854 USA.
   [Huang, Guangxi; Zhang, Deqing] Chinese Acad Sci, Inst Chem, CAS Key Lab Organ Solids, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China.
   [Wang, Fangming] Jiangsu Univ Sci & Technol, Sch Environm & Chem Engn, Zhenjiang 212003, Jiangsu, Peoples R China.
   [Teat, Simon J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
RP Li, J (reprint author), Rutgers State Univ, Dept Chem & Chem Biol, 610 Taylor Rd, Piscataway, NJ 08854 USA.
EM jingli@rutgers.edu
FU National Science Foundation [DMR-1206700]; Jiangsu Overseas Research &
   Training Program for University Prominent Young & Middle-aged Teachers
   and Presidents; Office of Science, Office of Basic Energy Sciences, of
   the U.S. Department of Energy [DE-AC02-05CH11231]
FX The RU team is grateful for the financial support from the National
   Science Foundation through Grant No. DMR-1206700. ZH would like to thank
   Prof. Richard E. Riman and Dr. Haohan Wu for their generous help with
   IQY measurements, Prof. Davide M. Proserpio for his insightful advice on
   topology analysis, David J. Golembieski for reproducing LMOF-231 used in
   this study, and Prof. Xinglong Wang for help with making Fig. 2. FW is
   supported by the Jiangsu Overseas Research & Training Program for
   University Prominent Young & Middle-aged Teachers and Presidents. 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 54
TC 32
Z9 32
U1 19
U2 130
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 15
BP 3045
EP 3048
DI 10.1039/c4cc07642g
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CB0NV
UT WOS:000349324200003
PM 25475562
ER

PT J
AU So, MC
   Wiederrecht, GP
   Mondloch, JE
   Hupp, JT
   Farha, OK
AF So, Monica C.
   Wiederrecht, Gary P.
   Mondloch, Joseph E.
   Hupp, Joseph T.
   Farha, Omar K.
TI Metal-organic framework materials for light-harvesting and energy
   transfer
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID THIN-FILM; PHOTOPHYSICAL CHARACTERIZATION; POLYPYRIDYL COMPLEXES;
   MIGRATION DYNAMICS; ELECTRON-TRANSFER; CHARGE-TRANSFER; CO2 CAPTURE;
   ADSORPTION; DESIGN; MOF
AB A critical review of the emerging field of MOFs for photon collection and subsequent energy transfer is presented. Discussed are examples involving MOFs for (a) light harvesting, using (i) MOF-quantum dots and molecular chromophores, (ii) chromophoric MOFs, and (iii) MOFs with light-harvesting properties, and (b) energy transfer, specifically via the (i) Forster energy transfer and (ii) Dexter exchange mechanism.
C1 [So, Monica C.; Mondloch, Joseph E.; Hupp, Joseph T.; Farha, Omar K.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA.
   [So, Monica C.; Mondloch, Joseph E.; Hupp, Joseph T.; Farha, Omar K.] Northwestern Univ, Int Inst Nanotechnol, Evanston, IL 60208 USA.
   [Wiederrecht, Gary P.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA.
   [Mondloch, Joseph E.] Univ Wisconsin, Dept Chem, Stevens Point, WI 54481 USA.
   [Farha, Omar K.] King Abdulaziz Univ, Dept Chem, Jeddah 21413, Saudi Arabia.
RP Hupp, JT (reprint author), Northwestern Univ, Dept Chem, Evanston, IL 60208 USA.
EM j-hupp@northwestern.edu; o-farha@northwestern.edu
FU Department of Defense through the National Defense Science & Engineering
   Graduate Fellowship (NDSEG) Program; U. S. Department of Energy, Office
   of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357,
   DE-FG87ER13808]; Northwestern University
FX M.C.S. acknowledges support from the Department of Defense through the
   National Defense Science & Engineering Graduate Fellowship (NDSEG)
   Program. 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. Work at Northwestern was
   supported by the U. S. Department of Energy, Office of Science, Office
   of Basic Energy Sciences, under grant No. DE-FG87ER13808, and by
   Northwestern University.
NR 74
TC 72
Z9 72
U1 46
U2 234
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 17
BP 3501
EP 3510
DI 10.1039/c4cc09596k
PG 10
WC Chemistry, Multidisciplinary
SC Chemistry
GA CB0OH
UT WOS:000349325400002
PM 25578391
ER

PT J
AU Sun, XH
   Zhu, X
   Zhang, N
   Guo, J
   Guo, SJ
   Huang, XQ
AF Sun, Xiuhui
   Zhu, Xing
   Zhang, Nan
   Guo, Jun
   Guo, Shaojun
   Huang, Xiaoqing
TI Controlling and self assembling of monodisperse platinum nanocubes as
   efficient methanol oxidation electrocatalysts
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID OXYGEN REDUCTION; NANOCRYSTAL SUPERLATTICES; BIMETALLIC NANOCRYSTALS;
   BINARY SUPERLATTICES; PD; NANOPARTICLES; CATALYSTS; NANODENDRITES;
   ORGANIZATION; GROWTH
AB An efficient synthetic approach that enables not only the control of Pt nanocubes but also the one-pot fabrication of novel Pt nanocube assemblies was developed for the first time. The integration of well-defined building blocks and unique superstructures endows Pt nanocube assemblies with enhanced performance in the methanol electrooxidation, showing a new concept for further enhancing the performance of these catalysts.
C1 [Sun, Xiuhui; Zhang, Nan; Huang, Xiaoqing] Soochow Univ, Coll Chem Chem Engn & Mat Sci, Suzhou 215123, Jiangsu, Peoples R China.
   [Zhu, Xing; Guo, Jun] Soochow Univ, Testing & Anal Ctr, Suzhou 215123, Jiangsu, Peoples R China.
   [Guo, Shaojun] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Huang, XQ (reprint author), Soochow Univ, Coll Chem Chem Engn & Mat Sci, Suzhou 215123, Jiangsu, Peoples R China.
EM hxq006@suda.edu.cn
RI Guo, Shaojun/A-8449-2011
OI Guo, Shaojun/0000-0002-5941-414X
FU Soochow University; Young Thousand Talented Program; J. Robert
   Oppenheimer Distinguished Fellowship
FX This work was financially supported by the start-up funding from Soochow
   University, Young Thousand Talented Program and J. Robert Oppenheimer
   Distinguished Fellowship.
NR 37
TC 17
Z9 17
U1 11
U2 95
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 17
BP 3529
EP 3532
DI 10.1039/c5cc00155b
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CB0OH
UT WOS:000349325400008
PM 25643845
ER

PT J
AU Whitehead, GFS
   Teat, SJ
   Gagnon, KJ
   Timco, GA
   Winpenny, REP
AF Whitehead, George F. S.
   Teat, Simon J.
   Gagnon, Kevin J.
   Timco, Grigore A.
   Winpenny, Richard E. P.
TI An extended framework of cages formed of pre-synthesised and
   functionalised heterometallic cages
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID METAL-ORGANIC FRAMEWORKS; BUILDING-BLOCKS; DESIGN; RINGS
AB We present the first example of an extended 3D framework synthesised without the use of an isolable organic component. This is achieved by the combination of two cage complexes isolated and functionalised prior to synthesis; [(Pr2NH2)-Pr-n][Cr7NiF8((O2CBu)-Bu-t)(14)(O2CC5H4N)(2)] and [Fe2CoO((O2CBu)-Bu-t)(6)((HO2CBu)-Bu-t)(3)], where the former is as a bidentate linker, bridging between three nodes of the latter.
C1 [Whitehead, George F. S.; Timco, Grigore A.; Winpenny, Richard E. P.] Univ Manchester, Sch Chem, Manchester M13 9PL, Lancs, England.
   [Teat, Simon J.; Gagnon, Kevin J.] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
RP Winpenny, REP (reprint author), Univ Manchester, Sch Chem, Oxford Rd, Manchester M13 9PL, Lancs, England.
EM richard.winpenny@manchester.ac.uk
RI Whitehead, George/E-6639-2017
OI Whitehead, George/0000-0003-1949-4250
FU EPSRC (UK); Royal Society
FX This research was funded by the EPSRC (UK) through grants. R.E.P.W.
   thanks the Royal Society for a Wolfson Research Merit Award.
NR 24
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 1359-7345
EI 1364-548X
J9 CHEM COMMUN
JI Chem. Commun.
PY 2015
VL 51
IS 17
BP 3533
EP 3536
DI 10.1039/c4cc10035b
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CB0OH
UT WOS:000349325400009
PM 25643661
ER

PT J
AU Madeen, E
   Corley, RA
   Crowell, S
   Turteltaub, K
   Ognibene, T
   Malfatti, M
   McQuistan, TJ
   Garrard, M
   Sudakin, D
   Williams, DE
AF Madeen, Erin
   Corley, Richard A.
   Crowell, Susan
   Turteltaub, Kenneth
   Ognibene, Ted
   Malfatti, Mike
   McQuistan, Tammie J.
   Garrard, Mary
   Sudakin, Dan
   Williams, David E.
TI Human in Vivo Pharmacokinetics of [C-14]Dibenzo[def,p]chrysene by
   Accelerator Mass Spectrometry Following Oral Microdosing
SO CHEMICAL RESEARCH IN TOXICOLOGY
LA English
DT Article
ID POLYCYCLIC AROMATIC-HYDROCARBONS; TRANSPLACENTAL CARCINOGENESIS;
   URINARY-EXCRETION; LUNG-CANCER; DNA-ADDUCTS; EXPOSURE; METABOLISM; MICE;
   SMOKERS; FOOD
AB Dibenzo(def,p)chrysene (DBC), (also known as dibenzo[a,l]pyrene), is a high molecular weight polycyclic aromatic hydrocarbon (PAH) found in the environment, including food, produced by the incomplete combustion of hydrocarbons. DBC, classified by IARC as a 2A probable human carcinogen, has a relative potency factor (RPF) in animal cancer models 30-fold higher than benzo[a]pyrene. No data are available describing the disposition of high molecular weight (>4 rings) PAHs in humans to compare to animal studies. Pharmacokinetics of DBC was determined in 3 female and 6 male human volunteers following oral microdosing (29 ng, 5 nCi) of [C-14]-DBC. This study was made possible with highly sensitive accelerator mass spectrometry (AMS), capable of detecting [C-14]-DBC equivalents in plasma and urine following a dose considered of de minimus risk to human health. Plasma and urine were collected over 72 h. The plasma C-max was 68.8 +/- 44.3 fg.mL(-1) with a T-max of 2.25 +/- 1.04 h. Elimination occurred in two distinct phases: a rapid (alpha)-phase, with a T-1/2 of 5.8 +/- 3.4 h and an apparent elimination rate constant (K-el) of 0.17 +/- 0.12 fg.h(-1), followed by a slower (beta)-phase, with a T-1/2 of 41.3 +/- 29.8 h and an apparent K-el of 0.03 +/- 0.02 fg.h(-1). In spite of the high degree of hydrophobicity (log K-ow of 7.4), DBC was eliminated rapidly in humans, as are most PAHs in animals, compared to other hydrophobic persistent organic pollutants such as, DDT, PCBs and TCDD. Preliminary examination utilizing a new UHPLC-AMS interface, suggests the presence of polar metabolites in plasma as early as 45 min following dosing. This is the first in vivo data set describing pharmacokinetics in humans of a high molecular weight PAH and should be a valuable addition to risk assessment paradigms.
C1 [Madeen, Erin; Sudakin, Dan; Williams, David E.] Oregon State Univ, Dept Environm & Mol Toxicol, Corvallis, OR 97331 USA.
   [Madeen, Erin; Corley, Richard A.; Crowell, Susan; Garrard, Mary; Sudakin, Dan; Williams, David E.] Oregon State Univ, Superfund Res Ctr, Corvallis, OR 97331 USA.
   [McQuistan, Tammie J.; Garrard, Mary; Williams, David E.] Oregon State Univ, Linus Pauling Inst, Corvallis, OR 97331 USA.
   [Garrard, Mary; Sudakin, Dan; Williams, David E.] Oregon State Univ, Environm Hlth Sci Ctr, Corvallis, OR 97331 USA.
   [Corley, Richard A.; Crowell, Susan] Pacific NW Natl Lab, Richland, WA 99354 USA.
   [Turteltaub, Kenneth; Malfatti, Mike] Lawrence Livermore Natl Lab, Biol & Biotechnol Res Div, Livermore, CA 94550 USA.
   [Ognibene, Ted] Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, Livermore, CA 94550 USA.
RP Williams, DE (reprint author), Oregon State Univ, Dept Environm & Mol Toxicol, Corvallis, OR 97331 USA.
EM david.williams@oregonstate.edu
FU PHS [P42ES016465, P41GM103483, T32ES07060]; U.S. Department of Energy
   [DE-AC52-07NA27344]; National Institute of General Medical Sciences
   [8P41 GM103483-14]
FX This study was funded by PHS grants P42ES016465, K.C. Donnelly
   Supplement P42ES016465, P41GM103483, and T32ES07060. ANIS was performed
   at the Research Resource for Biomedical AMS, which is operated at LLNL
   under the auspices of the U.S. Department of Energy under contract
   DE-AC52-07NA27344 and National Institute of General Medical Sciences
   8P41 GM103483-14.
NR 52
TC 4
Z9 4
U1 4
U2 14
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0893-228X
EI 1520-5010
J9 CHEM RES TOXICOL
JI Chem. Res. Toxicol.
PD JAN
PY 2015
VL 28
IS 1
BP 126
EP 134
DI 10.1021/tx5003996
PG 9
WC Chemistry, Medicinal; Chemistry, Multidisciplinary; Toxicology
SC Pharmacology & Pharmacy; Chemistry; Toxicology
GA AZ6LW
UT WOS:000348332200014
PM 25418912
ER

PT J
AU Tricard, S
   Shepherd, RF
   Stan, CA
   Snyder, PW
   Cademartiri, R
   Zhu, D
   Aranson, IS
   Shakhnovich, EI
   Whitesides, GM
AF Tricard, Simon
   Shepherd, Robert F.
   Stan, Claudiu A.
   Snyder, Phillip W.
   Cademartiri, Rebecca
   Zhu, Danny
   Aranson, Igor S.
   Shakhnovich, Eugene I.
   Whitesides, George M.
TI Mechanical Model of Globular Transition in Polymers
SO CHEMPLUSCHEM
LA English
DT Article
DE granular physics; molecular dynamics; phase transitions; polymers;
   statistical mechanics
ID GRANULAR MEDIA; CHAINS; MOLECULES; DYNAMICS; SOLVENT; PHYSICS; DRIVEN
AB In complex, multicomponent systems, polymers often undergo phase transitions between distinct conformations. This paper reports a millimeter-scale granular model of coil-to-globule transitions: one "polymer" chain-a cylinders-on-a-string "pearl necklace"-and many spheres, all shaken on a horizontal surface. It is possible to describe the behavior of this granular system by using formalisms generally used in statistical physics of polymers. Two sets of experiments allowed the observation of first-and second-order coil-to-globule transitions. The model shows that the competition between long- and short-range interactions leads to a first-order transition. Well-designed granular system represents another kind of approach to the study of polymer phase transitions and might inspire future designs of polymer-like mesoscale systems.
C1 [Tricard, Simon; Shepherd, Robert F.; Stan, Claudiu A.; Snyder, Phillip W.; Cademartiri, Rebecca; Zhu, Danny; Shakhnovich, Eugene I.; Whitesides, George M.] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA.
   [Aranson, Igor S.] Argonne Natl Lab, Argonne, IL 60439 USA.
RP Tricard, S (reprint author), Harvard Univ, Dept Chem & Chem Biol, 12 Oxford St, Cambridge, MA 02138 USA.
EM simon.tricard@insa-toulouse.fr
FU US Department of Energy (US DOE), Division of Materials Sciences
   Engineering [DE-FG02-00ER45852]; US DOE, Office of Basic Energy
   Sciences, Division of Materials Science and Engineering [DE
   AC02-06CH11357]
FX This study was supported by the US Department of Energy (US DOE),
   Division of Materials Sciences & Engineering, under Award No.
   DE-FG02-00ER45852. Research of I.S.A. was supported by the US DOE,
   Office of Basic Energy Sciences, Division of Materials Science and
   Engineering, under Contract No. DE AC02-06CH11357.
NR 30
TC 1
Z9 1
U1 5
U2 33
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
SN 2192-6506
J9 CHEMPLUSCHEM
JI ChemPlusChem
PD JAN
PY 2015
VL 80
IS 1
BP 37
EP 41
DI 10.1002/cplu.201402203
PG 5
WC Chemistry, Multidisciplinary
SC Chemistry
GA CA2EO
UT WOS:000348721900003
ER

PT J
AU Romero, NA
   Glinsvad, C
   Larsen, AH
   Enkovaara, J
   Shende, S
   Morozov, VA
   Mortensen, JJ
AF Romero, N. A.
   Glinsvad, C.
   Larsen, A. H.
   Enkovaara, J.
   Shende, S.
   Morozov, V. A.
   Mortensen, J. J.
TI Design and performance characterization of electronic structure
   calculations on massively parallel supercomputers: a case study of GPAW
   on the Blue Gene/P architecture
SO CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE
LA English
DT Article
DE GPAW; electronic structure; DFT; blue gene; massive parallelization;
   high-performance computing
ID TOTAL-ENERGY CALCULATIONS; MOLECULAR-DYNAMICS; COMPUTERS; MATRICES;
   SYSTEMS; SET
AB Density function theory (DFT) is the most widely employed electronic structure method because of its favorable scaling with system size and accuracy for a broad range of molecular and condensed-phase systems. The advent of massively parallel supercomputers has enhanced the scientific community's ability to study larger system sizes. Ground-state DFT calculations on similar to 10(3) valence electrons using traditional O (N-3) algorithms can be routinely performed on present-day supercomputers. The performance characteristics of these massively parallel DFT codes on > 10(4) computer cores are not well understood. The GPAW code was ported an optimized for the Blue Gene/P architecture. We present our algorithmic parallelization strategy and interpret the results for a number of benchmark test cases. Copyright (C) 2013 John Wiley & Sons, Ltd.
C1 [Romero, N. A.; Morozov, V. A.] Argonne Natl Lab, Leadership Comp Facil, Argonne, IL 60439 USA.
   [Glinsvad, C.] Tech Univ Denmark, Dept Phys, Ctr Individual Nanoparticle Funct, DK-2800 Lyngby, Denmark.
   [Larsen, A. H.; Mortensen, J. J.] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Design, DK-2800 Lyngby, Denmark.
   [Larsen, A. H.] Univ Basque Country, CSIC UPV EHU MPC, Nanobio Spect Grp, E-20018 San Sebastian, Spain.
   [Larsen, A. H.] Univ Basque Country, CSIC UPV EHU MPC, ETSF Sci Dev Ctr, Dept Fis Mat, E-20018 San Sebastian, Spain.
   [Larsen, A. H.] DIPC, E-20018 San Sebastian, Spain.
   [Enkovaara, J.] CSC IT Ctr Sci Ltd, FI-02101 Espoo, Finland.
   [Enkovaara, J.] Aalto Univ, Sch Sci, Dept Appl Phys, FI-00076 Aalto, Finland.
   [Shende, S.] Univ Oregon, Performance Res Lab, Eugene, OR 97403 USA.
RP Romero, NA (reprint author), Argonne Natl Lab, Leadership Comp Facil, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM naromero@alcf.anl.gov
RI Larsen, Ask Hjorth/I-6888-2013; DONOSTIA INTERNATIONAL PHYSICS CTR.,
   DIPC/C-3171-2014; CSIC-UPV/EHU, CFM/F-4867-2012
OI Larsen, Ask Hjorth/0000-0001-5267-6852; 
FU Academy of Finland [110013]; Academy of Finland (Center of Excellence
   program); Tekes MASI-program; Danish Center for Scientific Computing
   (DCSC); Lundbeck Foundation; US Department of Energy, Office of Science
   [DOE ER26057, ER26167, ER26098, ER26005]; Office of Science of the US
   Department of Energy [DE-AC02-06CH11357]; European Research Council
   [267374]; Grupo Consolidado UPV/EHU del Gobierno Vasco [IT578-13]
FX We thank Marcin Dulak from the Center for Atomic-scale Materials Design
   (CAMd) for the initial porting of GPAW to the Blue Gene/P at the Argonne
   Leadership Computing Facility (ALCF). We thank Nils Smeds (IBM Sweden)
   and William Scullin (ALCF) for useful discussions on Python-related
   issues on the Blue Gene/P architecture. We thank John Linford from
   ParaTools, Inc. and Kevin Huck from University of Oregon for the
   assistance in generating the figures using TAU's PerfExplorer. We
   acknowledge Kalyan Kumaran (ALCF) and Jeff Greeley (Purdue University)
   for their support of this project. We are grateful to Carolyn M. Steele
   from Argonne National Laboratory's (ANL's) Communications, Education and
   Public Affairs (CEPA) division for reviewing and editing this
   manuscript. This work has been supported by the Academy of Finland
   (Project 110013 and the Center of Excellence program) and Tekes
   MASI-program. We acknowledge support from the Danish Center for
   Scientific Computing (DCSC). CAMd is sponsored by the Lundbeck
   Foundation. The research at the University of Oregon was supported by
   grants DOE ER26057, ER26167, ER26098, and ER26005 from the US Department
   of Energy, Office of Science. This research used resources of the ALCF
   at ANL, which is supported by the Office of Science of the US Department
   of Energy under contract DE-AC02-06CH11357. A.H.L. acknowledges support
   from the European Research Council Advanced Grant DYNamo (ERC-2010-AdG
   Proposal No. 267374) and Grupo Consolidado UPV/EHU del Gobierno Vasco
   (IT578-13).
NR 55
TC 1
Z9 1
U1 0
U2 10
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1532-0626
EI 1532-0634
J9 CONCURR COMP-PRACT E
JI Concurr. Comput.-Pract. Exp.
PD JAN
PY 2015
VL 27
IS 1
BP 69
EP 93
DI 10.1002/cpe.3199
PG 25
WC Computer Science, Software Engineering; Computer Science, Theory &
   Methods
SC Computer Science
GA CA7GF
UT WOS:000349085100004
ER

PT J
AU Yue, YF
   Mehio, N
   Binder, AJ
   Dai, S
AF Yue, Yanfeng
   Mehio, Nada
   Binder, Andrew J.
   Dai, Sheng
TI Synthesis of metal-organic framework particles and thin films via
   nanoscopic metal oxide precursors
SO CRYSTENGCOMM
LA English
DT Article
ID SELF-ASSEMBLED MONOLAYERS; ZEOLITIC IMIDAZOLATE FRAMEWORKS;
   CARBON-DIOXIDE CAPTURE; RAPID FABRICATION; ORIENTED GROWTH;
   ALPHA-ALUMINA; MOF MEMBRANES; TRIPLE BONDS; HKUST-1; CU-3(BTC)(2)
AB Metal-organic frameworks (MOFs) are a diverse family of hybrid inorganic-organic crystalline solids synthesized by assembling secondary building units (SBUs) and organic ligands into a periodic and porous framework. Microporous MOF materials, due to their high permeability and size selectivity, have attracted tremendous interest in gas storage and separation, large molecule adsorption, catalysis, and sensing. Despite the significant fabrication challenges, nanosized MOF particles can be fabricated to display enhanced gas storage and separation abilities in comparison to the parent MOF bulk counterparts under special synthesis conditions. So far, the majority of MOF nanocrystals have been derived from the controlled nucleation and growth of molecular precursors in homogeneous solutions. However, synthesis protocols based on nucleation and growth from dilute solution precursors are difficult to adapt to the synthesis of other nanoscopic materials, such as thin film and mixed-matrix membranes, which limits the practical applications of MOFs. This article discusses the current status of synthetic methods that have been utilized to fabricate MOF-based nanoscopic materials and ultrathin membranes from nanoscopic metal oxide precursors.
C1 [Yue, Yanfeng; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
   [Mehio, Nada; Binder, Andrew J.; 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 yuey@ornl.gov; dais@ornl.gov
RI Dai, Sheng/K-8411-2015
OI Dai, Sheng/0000-0002-8046-3931
FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of
   Basic Energy Sciences, US Department of Energy [DE-AC05-00OR22725]; Oak
   Ridge National Laboratory
FX This research was sponsored by the Division of Chemical Sciences,
   Geosciences, and Biosciences, Office of Basic Energy Sciences, US
   Department of Energy, under Contract DE-AC05-00OR22725 with Oak Ridge
   National Laboratory, which is managed and operated by UT-Battelle, LLC.
NR 70
TC 8
Z9 8
U1 13
U2 106
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 8
BP 1728
EP 1735
DI 10.1039/c4ce02419b
PG 8
WC Chemistry, Multidisciplinary; Crystallography
SC Chemistry; Crystallography
GA CB0JK
UT WOS:000349311700001
ER

PT J
AU Kefalidis, CE
   Perrin, L
   Burns, CJ
   Berg, DJ
   Maron, L
   Andersen, RA
AF Kefalidis, Christos E.
   Perrin, Lionel
   Burns, Carol J.
   Berg, David J.
   Maron, Laurent
   Andersen, Richard A.
TI Can a pentamethylcyclopentadienyl ligand act as a proton-relay in
   f-element chemistry? Insights from a joint experimental/theoretical
   study
SO DALTON TRANSACTIONS
LA English
DT Article
ID ENERGY-ADJUSTED PSEUDOPOTENTIALS; REDUCTIVE ELIMINATION-REACTIONS;
   EXHIBITING ENHANCED REACTIVITY; VALENT ORGANOURANIUM COMPLEXES;
   TEMPORARY ANION STATES; RARE-EARTH-ELEMENTS; SET MODEL CHEMISTRY; C-H
   ACTIVATION; CRYSTAL-STRUCTURE; TRANSITION-METAL
AB Isomerisation of buta-1,2-diene to but-2-yne by (Me5C5)(2)Yb is a thermodynamically favourable reaction, with the Delta(r)G degrees estimated from experimental data at 298 K to be -3.0 kcal mol(-1). It proceeds in hydrocarbon solvents with a pseudo first-order rate constant of 6.4 x 10(-6) s(-1) and 7.4 x 10(-5) s(-1) in C6D12 and C6D6, respectively, at 20 degrees C. This 1,3-hydrogen shift is formally forbidden by symmetry and has to occur by an alternative pathway. The proposed mechanism for buta-1,2-diene to but-2-yne isomerisation by (Me5C5)(2)Yb involves coordination of methylallene (buta-1,2-diene) to (Me5C5)(2)Yb, and deprotonation of methylallene by one of the Me5C5 ligands followed by protonation of the terminal methylallenyl carbon to yield the known coordination compound (Me5C5)(2)Yb(eta(2)-MeC  CMe). Computationally, this mechanism is not initiated by a single electron transfer step, and the ytterbium retains its oxidation state (II) throughout the reactivity. Experimentally, the influence of the metal centre is discussed by comparison with the reaction of (Me5C5)(2)Ca towards buta-1,2-diene, and (Me5C5)(2)Yb with ethylene. The mechanism by which the Me5C5 acts as a proton-relay within the coordination sphere of a metal also rationalises the reactivity of (i) (Me5C5)(2)Eu(OEt2) with phenylacetylene, (ii) (Me5C5)(2)Yb(OEt2) with phenylphosphine and (iii) (Me5C5)(2)U(NPh)(2) with H-2 to yield (Me5C5)(2)U(HNPh)(2). In the latter case, the computed mechanism is the heterolytic activation of H-2 by (Me5C5)(2)U(NPh)(2) to yield (Me5C5)(2)U(H)(HNPh)(NPh), followed by a hydrogen transfer from uranium back to the imido nitrogen atom using one Me5C5 ligand as a proton-relay. The overall mechanism by which hydrogen shifts using a pentamethylcyclopentadienyl ligand as a proton-relay is named Carambole in reference to carom billiards.
C1 [Kefalidis, Christos E.; Maron, Laurent] Univ Toulouse 3, CNRS & INSA, LPCNO, F-31077 Toulouse, France.
   [Perrin, Lionel] Univ Lyon 1, Inst Chim & Biochim Mol & Supramol, CNRS UMR 5246, F-69622 Villeurbanne, France.
   [Burns, Carol J.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
   [Berg, David J.] Univ Victoria, Dept Chem, Victoria, BC V8W 3V6, Canada.
   [Andersen, Richard A.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
RP Maron, L (reprint author), Univ Toulouse 3, CNRS & INSA, LPCNO, 135 Ave Rangueil, F-31077 Toulouse, France.
EM laurent.maron@irsamc.ups-tlse.fr
RI Kefalidis, Christos/G-1067-2012; PERRIN, Lionel/N-9323-2013
OI Kefalidis, Christos/0000-0002-1380-4337; PERRIN,
   Lionel/0000-0002-0702-8749
FU CNRS; Ministere de l'Enseignement Superieur et de la Recherche (MESR);
   Office of Energy Research, Office of Basic Energy Sciences, Chemical
   Sciences, Geosciences and Biosciences Division, Heavy Element Chemistry
   Program of the U.S. Department of Energy [DE-AC02-05CH11231]
FX L. P. thanks CCIR of ICBMS for providing computational resources and
   technical support. L. M. and C. K. thanks CINES and CALMIP computer
   centres for generous donations of computational time. L. P. and L. M.
   thank the CNRS and le Ministere de l'Enseignement Superieur et de la
   Recherche (MESR) for funding. LM is member of Institut Universitaire de
   France and also acknowledges the Humboldt foundation. Work at the
   University of California, Berkeley and at the Lawrence Berkeley National
   Laboratory was supported by the Director, Office of Energy Research,
   Office of Basic Energy Sciences, Chemical Sciences, Geosciences and
   Biosciences Division, Heavy Element Chemistry Program of the U.S.
   Department of Energy under Contract no. DE-AC02-05CH11231.
NR 98
TC 5
Z9 5
U1 2
U2 17
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 6
BP 2575
EP 2587
DI 10.1039/c4dt02387k
PG 13
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CA6GW
UT WOS:000349009800007
PM 25340677
ER

PT J
AU Ansari, SA
   Liu, LS
   Rao, LF
AF Ansari, Seraj A.
   Liu, Lisheng
   Rao, Linfeng
TI Binary lanthanide(III)/nitrate and ternary
   lanthanide(III)/nitrate/chloride complexes in an ionic liquid containing
   water: optical absorption and luminescence studies
SO DALTON TRANSACTIONS
LA English
DT Article
ID SUPERCRITICAL CARBON-DIOXIDE; ACTINIDE IONS; TRIVALENT LANTHANIDE;
   CHLORIDE-IONS; EXTRACTION; NITRATE; COORDINATION; SOLVENTS; SPECIATION;
   THERMODYNAMICS
AB The formation of binary Ln(III)/nitrate and ternary Ln(III)/nitrate/chloride complexes in a water-saturated ionic liquid, 1-butyl-3-methyl imidazolium bis(trifluoromethanesulfonyl)imide (denoted BumimTf(2)N), was investigated by absorption spectrophotometry and luminescence spectroscopy. Four successive binary complexes, Nd(NO3)(2+), Nd(NO3)(2)(+), Nd(NO3)(3), and Nd(NO3)(4)(-), were identified, and their stability constants in water-saturated BumimTf(2)N are several orders of magnitude higher than those in aqueous solutions, but much lower than those observed in dry BumimTf(2)N. The complexation of lanthanides with nitrate in wet BumimTf(2)N proceeds via the replacement of water molecules by bidentate nitrate anions from the inner solvation spheres of Ln(3+) cations. In the absence of nitrate, the precipitation of Ln(III)/chloride complex(es) occurs at low ratios of C-Cl/C-Ln (< 6) in BumimTf(2)N, which precludes the determination of stability constants of binary Ln(III)/chloride complexes by spectrophotometry or luminescence spectroscopy. However, using a competition approach, the formation of two ternary complexes, Ln(NO3)(3)Cl-2(2-) and Ln(NO3)(2)Cl-4(3-), has been observed and their stability constants in wet BumimTf(2)N were determined. Data indicate that both nitrate and chloride are stronger ligands than water for lanthanides in BumimTf(2)N.
C1 [Ansari, Seraj A.; Liu, Lisheng; Rao, Linfeng] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
   [Ansari, Seraj A.] Bhabha Atom Res Ctr, Div Radiochem, Bombay 400085, Maharashtra, India.
   [Liu, Lisheng] China Inst Atom Energy, Dept Radiochem, Beijing 102413, Peoples R China.
RP Rao, LF (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
EM LRao@lbl.gov
FU Office of Science, Office of Basic Energy Science of the U.S. Department
   of Energy (DOE) [DE-AC02-05CH11231]; Indo-US Science & Technology Forum
   (IUSSTF)
FX This work was supported by the Director, Office of Science, Office of
   Basic Energy Science of the U.S. Department of Energy (DOE), under
   contract no. DE-AC02-05CH11231 at LBNL. SAA acknowledges the Indo-US
   Science & Technology Forum (IUSSTF) for awarding a fellowship.
NR 46
TC 7
Z9 7
U1 5
U2 31
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 6
BP 2907
EP 2914
DI 10.1039/c4dt03479a
PG 8
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CA6GW
UT WOS:000349009800042
PM 25567210
ER

PT J
AU He, X
   Lau, A
   Sokhansanj, S
   Lim, J
   Bi, XT
AF He, Xiao
   Lau, Anthony
   Sokhansanj, Shahab
   Lim, Jim
   Bi, Xiaotao
TI Application of a Model to Simulate the Wetting and Drying Processes of
   Woody Biomass in the Field
SO DRYING TECHNOLOGY
LA English
DT Article
DE Aspen; Evaporation; In-field storage; Moisture content; Precipitation
ID FUEL QUALITY; STORAGE; ISOTHERMS; SORPTION; TEMPERATURES
AB The variation of moisture content in the biomass materials would affect the quality during the utilization of these materials as solid biofuel. The ability to predict the time-dependent moisture contents of the biomass via modeling can help to devise a better way to store and manage these biomass materials. In this study, pieces of aspen stems were subject to cycles of wetting and drying in lab-scale tests. A lumped mathematical model for simulating the moisture changes during storage was developed and calibrated using the experimental data. With the available weather data (air temperature, relative humidity, solar radiation, wind speed, and precipitation) as inputs, the model was then applied to estimate the moisture content of aspen (Populus tremuloides) during one year of storage in the field. Results showed that, for both uncovered bales and covered bales, the predicted moisture contents and the profiles were in good agreement with the measured in-field results. This lumped model may be used as a first approximation, and applied to estimate the moisture content of aspen or similar woody biomass materials during relatively long-term field storage.
C1 [He, Xiao] Nanjing Univ Sci & Technol, Sch Environm & Biol Engn, Nanjing, Jiangsu, Peoples R China.
   [Lau, Anthony; Sokhansanj, Shahab; Lim, Jim; Bi, Xiaotao] Univ British Columbia, Dept Chem & Biol Engn, Biomass & Bioenergy Res Grp, Vancouver, BC V6T 1Z3, Canada.
   [Sokhansanj, Shahab] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA.
RP Lau, A (reprint author), Univ British Columbia, Dept Chem & Biol Engn, Biomass & Bioenergy Res Grp, 2360 East Mall, Vancouver, BC V6T 1Z3, Canada.
EM aklau@mail.ubc.ca
RI Lau, Anthony/J-8519-2015; 南京理工大学, 环境与生物工程学院/N-7361-2016
FU Natural Sciences and Engineering Research Council of Canada; British
   Columbia Innovation Council/Natural Resources and Applied Sciences
   Endowment Fund (NRAS); Canadian Wood Fibre Centre (Edmonton) of Natural
   Resources Canada; U.S. Department of Energy, Office of Biomass Program
FX The authors gratefully acknowledge the financial support by the Natural
   Sciences and Engineering Research Council of Canada, British Columbia
   Innovation Council/Natural Resources and Applied Sciences Endowment Fund
   (NRAS), the Canadian Wood Fibre Centre (Edmonton) of Natural Resources
   Canada, and the U.S. Department of Energy, Office of Biomass Program.
NR 38
TC 1
Z9 1
U1 0
U2 13
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 4
SI SI
BP 434
EP 442
DI 10.1080/07373937.2014.988221
PG 9
WC Engineering, Chemical; Engineering, Mechanical
SC Engineering
GA CA2LR
UT WOS:000348740500008
ER

PT J
AU Toomey, M
   Friedl, MA
   Frolking, S
   Hufkens, K
   Klosterman, S
   Sonnentag, O
   Baldocchi, DD
   Bernacchi, CJ
   Biraud, SC
   Bohrer, G
   Brzostek, E
   Burns, SP
   Coursolle, C
   Hollinger, DY
   Margolis, HA
   McCaughey, H
   Monson, RK
   Munger, JW
   Pallardy, S
   Phillips, RP
   Torn, MS
   Wharton, S
   Zeri, M
   Richardson, AD
AF Toomey, Michael
   Friedl, Mark A.
   Frolking, Steve
   Hufkens, Koen
   Klosterman, Stephen
   Sonnentag, Oliver
   Baldocchi, Dennis D.
   Bernacchi, Carl J.
   Biraud, Sebastien C.
   Bohrer, Gil
   Brzostek, Edward
   Burns, Sean P.
   Coursolle, Carole
   Hollinger, David Y.
   Margolis, Hank A.
   McCaughey, Harry
   Monson, Russell K.
   Munger, J. William
   Pallardy, Stephen
   Phillips, Richard P.
   Torn, Margaret S.
   Wharton, Sonia
   Zeri, Marcelo
   Richardson, Andrew D.
TI Greenness indices from digital cameras predict the timing and seasonal
   dynamics of canopy-scale photosynthesis
SO ECOLOGICAL APPLICATIONS
LA English
DT Article
DE deciduous broadleaf forest; digital repeat photography; evergreen
   needleleaf forest; grassland; gross primary productivity; PhenoCam;
   phenology; photosynthesis; seasonality
ID DECIDUOUS BROADLEAF FOREST; NET ECOSYSTEM EXCHANGE; CARBON-DIOXIDE FLUX;
   REPEAT PHOTOGRAPHY; CLIMATE-CHANGE; ENERGY FLUXES; INTERANNUAL
   VARIABILITY; TERRESTRIAL BIOSPHERE; PLANT PHENOLOGY; NEAR-SURFACE
AB The proliferation of digital cameras co-located with eddy covariance instrumentation provides new opportunities to better understand the relationship between canopy phenology and the seasonality of canopy photosynthesis. In this paper we analyze the abilities and limitations of canopy color metrics measured by digital repeat photography to track seasonal canopy development and photosynthesis, determine phenological transition dates, and estimate intra-annual and interannual variability in canopy photosynthesis. We used 59 site-years of camera imagery and net ecosystem exchange measurements from 17 towers spanning three plant functional types (deciduous broadleaf forest, evergreen needleleaf forest, and grassland/crops) to derive color indices and estimate gross primary productivity (GPP). GPP was strongly correlated with greenness derived from camera imagery in all three plant functional types. Specifically, the beginning of the photosynthetic period in deciduous broadleaf forest and grassland/crops and the end of the photosynthetic period in grassland/crops were both correlated with changes in greenness; changes in redness were correlated with the end of the photosynthetic period in deciduous broadleaf forest. However, it was not possible to accurately identify the beginning or ending of the photosynthetic period using camera greenness in evergreen needleleaf forest. At deciduous broadleaf sites, anomalies in integrated greenness and total GPP were significantly correlated up to 60 days after the mean onset date for the start of spring. More generally, results from this work demonstrate that digital repeat photography can be used to quantify both the duration of the photosynthetically active period as well as total GPP in deciduous broadleaf forest and grassland/crops, but that new and different approaches are required before comparable results can be achieved in evergreen needleleaf forest.
C1 [Toomey, Michael; Klosterman, Stephen; Richardson, Andrew D.] Harvard Univ, Dept Organism & Evolutionary Biol, HUH, Cambridge, MA 02138 USA.
   [Friedl, Mark A.] Dept Earth & Environm, Boston, MA 02215 USA.
   [Frolking, Steve] Univ New Hampshire, Inst Study Earth Oceans & Space, Durham, NH 03824 USA.
   [Hufkens, Koen] Univ Ghent, Fac Biosci Engn, B-9000 Ghent, Belgium.
   [Sonnentag, Oliver] Univ Montreal, Dept Geog, Montreal, PQ H2V 2B8, Canada.
   [Baldocchi, Dennis D.] Univ Calif Berkeley, Dept Environm Sci Policy & Management, Berkeley, CA 94720 USA.
   [Bernacchi, Carl J.] ARS, Global Change & Photosynth Res Unit, USDA, Urbana, IL 61801 USA.
   [Bernacchi, Carl J.] Univ Illinois, Dept Plant Biol, Urbana, IL 61801 USA.
   [Biraud, Sebastien C.; Torn, Margaret S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Climate Sci Dept, Berkeley, CA 94720 USA.
   [Bohrer, Gil] Ohio State Univ, Dept Civil Environm & Geodet Engn, Columbus, OH 43210 USA.
   [Brzostek, Edward] Indiana Univ, Dept Geog, Bloomington, IN 47405 USA.
   [Burns, Sean P.] Univ Colorado, Dept Geog, Boulder, CO 80309 USA.
   [Coursolle, Carole; Margolis, Hank A.] Univ Laval, CEF, Fac Foresteries Geog & Geomat, Quebec City, PQ G1V 0A6, Canada.
   [Hollinger, David Y.] US Forest Serv, No Res Stn, USDA, Durham, NH 03824 USA.
   [McCaughey, Harry] Queens Univ, Dept Geog, Kingston, ON K7L 3N6, Canada.
   [Monson, Russell K.] Univ Arizona, Sch Nat Resources & Environm Biol Sci East, Tucson, AZ 85721 USA.
   [Munger, J. William] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA.
   [Pallardy, Stephen] Univ Missouri, Dept Forestry, Columbia, MO 65211 USA.
   [Phillips, Richard P.] Indiana Univ, Dept Biol, Bloomington, IN 47405 USA.
   [Wharton, Sonia] Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, Livermore, CA 94550 USA.
   [Zeri, Marcelo] Inst Nacl Pesquisas Espaciais, Ctr Ciencia Sistema Terrestre, BR-12630000 Sao Paulo, Brazil.
RP Toomey, M (reprint author), Harvard Univ, Dept Organism & Evolutionary Biol, HUH, 22 Divin Ave, Cambridge, MA 02138 USA.
EM michaelptoomey@gmail.com
RI Richardson, Andrew/F-5691-2011; Munger, J/H-4502-2013; Baldocchi,
   Dennis/A-1625-2009; Hollinger, David/G-7185-2012; Burns,
   Sean/A-9352-2008; Torn, Margaret/D-2305-2015; Biraud,
   Sebastien/M-5267-2013
OI Richardson, Andrew/0000-0002-0148-6714; Munger, J/0000-0002-1042-8452;
   Baldocchi, Dennis/0000-0003-3496-4919; Hufkens,
   Koen/0000-0002-5070-8109; Bohrer, Gil/0000-0002-9209-9540; Burns,
   Sean/0000-0002-6258-1838; Biraud, Sebastien/0000-0001-7697-933X
FU USDA Forest Service's Northeastern States Research Cooperative; National
   Science Foundation's Macro-system Biology Program [EF-1065029]; U.S.
   National Park Service Inventory and Monitoring Program; USA National
   Phenology Network from the United States Geological Survey [USGS]
   [G10AP00129]; National Science Foundation [DEB-1114804]; USDA Forest
   Service's Northern Research Station; Office of Science Biological and
   Environmental Research (BER), U.S. Department of Energy; BER as part of
   the Atmospheric Radiation Measurement program and Atmospheric System
   Research program [DE-AC02-05CH11231]; BER [DE-SC0006708]; NSF
   [DEB-0911461]; Canadian Foundation for Climate and Atmospheric Sciences
   (CFCAS); NSERC; Natural Resources Canada; Environment Canada
FX Development of the PhenoCam network has been supported by the USDA
   Forest Service's Northeastern States Research Cooperative and the
   National Science Foundation's Macro-system Biology Program (award
   EF-1065029). M. Toomey was partially supported by the U.S. National Park
   Service Inventory and Monitoring Program and the USA National Phenology
   Network (grant number G10AP00129 from the United States Geological
   Survey [USGS]). Research at the Bartlett Experimental Forest tower was
   supported by the National Science Foundation (grant DEB-1114804), and
   the USDA Forest Service's Northern Research Station. Research at Howland
   and Harvard Forest was supported by the Office of Science Biological and
   Environmental Research (BER), U.S. Department of Energy. Research at ARM
   Oklahoma was also supported by BER under Contract No. DE-AC02-05CH11231
   as part of the Atmospheric Radiation Measurement program and Atmospheric
   System Research program. Research at the UMBS was supported by BER
   (project DE-SC0006708) and NSF (grant DEB-0911461). The Groundhog and
   Chibougamau sites, as parts of the Canadian Carbon Program, received
   funding from the Canadian Foundation for Climate and Atmospheric
   Sciences (CFCAS), NSERC, Natural Resources Canada, and Environment
   Canada. The contents of this paper are solely the responsibility of the
   authors and do not necessarily represent the official views of NSF or
   USGS.
NR 74
TC 15
Z9 16
U1 8
U2 63
PU ECOLOGICAL SOC AMER
PI WASHINGTON
PA 1990 M STREET NW, STE 700, WASHINGTON, DC 20036 USA
SN 1051-0761
EI 1939-5582
J9 ECOL APPL
JI Ecol. Appl.
PD JAN
PY 2015
VL 25
IS 1
BP 99
EP 115
DI 10.1890/14-0005.1
PG 17
WC Ecology; Environmental Sciences
SC Environmental Sciences & Ecology
GA CA1JC
UT WOS:000348667900009
PM 26255360
ER

PT J
AU Mcmanamay, RA
   Frimpong, EA
AF Mcmanamay, Ryan A.
   Frimpong, Emmanuel A.
TI Hydrologic filtering of fish life history strategies across the United
   States: implications for stream flow alteration
SO ECOLOGICAL APPLICATIONS
LA English
DT Article
DE classification frameworks; dams; ecohydrology; environmental flows; fish
   reproductive strategies; fish traits; flow-ecology relationship;
   hydrologic alteration
ID FRESH-WATER FISHES; SPECIES TRAITS; POPULATION REGULATION; ENVIRONMENTAL
   FLOWS; REPRODUCTIVE GUILDS; RIVERINE FISH; REGIMES; CLASSIFICATION;
   MANAGEMENT; HABITAT
AB Lotic fish have developed life history strategies adapted to the natural variation in stream flow regimes. The natural timing, duration, and magnitude of flow events has contributed to the diversity, production, and composition of fish assemblages over time. Studies evaluating the role of hydrology in structuring fish assemblages have been more common at the local or regional scale with very few studies conducted at the continental scale. Furthermore, quantitative linkages between natural hydrologic patterns and fish assemblages are rarely used to make predictions of ecological consequences of hydrologic alterations. We ask two questions: (1) what is the relative role of hydrology in structuring fish assemblages at large scales? and (2) can relationships between fish assemblages and natural hydrology be utilized to predict fish assemblage responses to hydrologic disturbance? We developed models to relate fish life histories and reproductive strategies to landscape and hydrologic variables separately and then combined. Models were then used to predict the ecological consequences of altered hydrology due to dam regulation. Although hydrology plays a considerable role in structuring fish assemblages, the performance of models using only hydrologic variables was lower than that of models constructed using landscape variables. Isolating the relative importance of hydrology in structuring fish assemblages at the continental scale is difficult since hydrology is interrelated to many landscape factors. By applying models to dam-regulated hydrologic data, we observed some consistent predicted responses in fish life history strategies and modes of reproduction. In agreement with existing literature, equilibrium strategists are predicted to increase following dam regulation, whereas opportunistic and periodic species are predicted to decrease. In addition, dam regulation favors the selection of reproductive strategies with extended spawning seasons and preference for stable conditions.
C1 [Mcmanamay, Ryan A.] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA.
   [Frimpong, Emmanuel A.] Virginia Polytech Inst & State Univ, Blacksburg, VA 24061 USA.
RP Mcmanamay, RA (reprint author), Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA.
EM mcmanamayra@ornl.gov
FU United States Department of Energy's (DOE) Office of Energy Efficiency
   and Renewable Energy, Wind and Water Power Technologies Program; U.S.
   Department of Energy [DE-AC05-00OR22725+]
FX This research was sponsored by the United States Department of Energy's
   (DOE) Office of Energy Efficiency and Renewable Energy, Wind and Water
   Power Technologies Program. This paper has been authored by an employee
   of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, under
   contract DE-AC05-00OR22725+ with the U.S. Department of Energy.
   Accordingly, the United States Government retains and the publisher, by
   accepting the article for publication, acknowledges that the United
   States Government retains a nonexclusive, paid-up, irrevocable,
   worldwide license to publish or reproduce the published form of the
   manuscript, or allow others to do so, for United States Government
   purposes. We thank two anonymous reviewers for providing comments that
   improved the manuscript.
NR 94
TC 8
Z9 8
U1 0
U2 38
PU ECOLOGICAL SOC AMER
PI WASHINGTON
PA 1990 M STREET NW, STE 700, WASHINGTON, DC 20036 USA
SN 1051-0761
EI 1939-5582
J9 ECOL APPL
JI Ecol. Appl.
PD JAN
PY 2015
VL 25
IS 1
BP 243
EP 263
DI 10.1890/14-0247.1
PG 21
WC Ecology; Environmental Sciences
SC Environmental Sciences & Ecology
GA CA1JC
UT WOS:000348667900020
PM 26255371
ER

PT J
AU Burr, T
   Hamada, MS
   Ticknor, L
   Sprinkle, J
AF Burr, Tom
   Hamada, Michael S.
   Ticknor, Larry
   Sprinkle, James
TI Hybrid Statistical Testing for Nuclear Material Accounting Data and/or
   Process Monitoring Data in Nuclear Safeguards
SO ENERGIES
LA English
DT Article
DE data driven; hybrid method; nuclear material accounting; period driven;
   process monitoring; residuals; statistical methods; time series
ID MODEL
AB The aim of nuclear safeguards is to ensure that special nuclear material is used for peaceful purposes. Historically, nuclear material accounting (NMA) has provided the quantitative basis for monitoring for nuclear material loss or diversion, and process monitoring (PM) data is collected by the operator to monitor the process. PM data typically support NMA in various ways, often by providing a basis to estimate some of the in-process nuclear material inventory. We develop options for combining PM residuals and NMA residuals (residual = measurement - prediction), using a hybrid of period-driven and data-driven hypothesis testing. The modified statistical tests can be used on time series of NMA residuals (the NMA residual is the familiar material balance), or on a combination of PM and NMA residuals. The PM residuals can be generated on a fixed time schedule or as events occur.
C1 [Burr, Tom; Hamada, Michael S.; Ticknor, Larry; Sprinkle, James] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Burr, T (reprint author), Los Alamos Natl Lab, F600, Los Alamos, NM 87545 USA.
EM tburr@lanl.gov; hamada@lanl.gov; lot@lanl.gov; jsprinkle@lanl.gov
OI Ticknor, Lawrence/0000-0002-7967-7908
FU US Department of Energy Material Protection, Control, and Accounting
   Program
FX We acknowledge the US Department of Energy Material Protection, Control,
   and Accounting Program for funding this work.
NR 38
TC 1
Z9 1
U1 1
U2 2
PU MDPI AG
PI BASEL
PA POSTFACH, CH-4005 BASEL, SWITZERLAND
SN 1996-1073
J9 ENERGIES
JI Energies
PD JAN
PY 2015
VL 8
IS 1
BP 501
EP 528
DI 10.3390/en8010501
PG 28
WC Energy & Fuels
SC Energy & Fuels
GA AZ7MU
UT WOS:000348403800024
ER

PT J
AU Lau, KC
   Qiu, DT
   Luo, XY
   Greeley, J
   Curtiss, LA
   Lu, J
   Amine, K
AF Lau, Kah Chun
   Qiu, Dantong
   Luo, Xiangyi
   Greeley, Jeffrey
   Curtiss, Larry A.
   Lu, Jun
   Amine, Khalil
TI Theoretical Exploration of Various Lithium Peroxide Crystal Structures
   in a Li-Air Battery
SO ENERGIES
LA English
DT Article
DE Li-air battery; lithium peroxide; crystal structure; DFT calculation
ID LI-O-2 BATTERIES; DISCHARGE PRODUCT; CHARGE-TRANSPORT; OXYGEN BATTERIES;
   RAMAN-SPECTRA; LI2O2; DISPROPORTIONATION; CHALLENGES; MORPHOLOGY;
   CATHODE
AB We describe a series of metastable Li2O2 crystal structures involving different orientations and displacements of the O-2(2-) peroxy ions based on the known Li2O2 crystal structure. Within the vicinity of the chemical potential Delta G similar to 0.20 eV/Li from the thermodynamic ground state of the Li2O2 crystal structure (i.e., Foppl structure), all of these newly found metastable Li2O2 crystal structures are found to be insulating and high-k materials, and they have a common unique signature of an O-2(2-) O-O vibration mode (omega similar to 799-865 cm(-1)), which is in the range of that commonly observed in Li-air battery experiments, regardless of the random O-2(2-) orientations and the symmetry in the crystal lattice. From XRD patterns analysis, the commercially available Li2O2 powder is confirmed to be the thermodynamic ground state Foppl-like structure. However, for Li2O2 compounds that are grown electrochemically under the environment of Li-O-2 cells, we found that the XRD patterns alone are not sufficient for structural identification of these metastable Li2O2 crystalline phases due to the poor crystallinity of the sample. In addition, the commonly known Raman signal of O-2(2-) vibration mode is also found to be insufficient to validate the possible existence of these newly predicted Li2O2 crystal structures, as all of them similarly share the similar O-2(2-) vibration mode. However considering that the discharge voltage in most Li-O-2 cells are typically several tenths of an eV below the thermodynamic equilibrium for the formation of ground state Foppl structure, the formation of these metastable Li2O2 crystal structures appears to be thermodynamically feasible.
C1 [Lau, Kah Chun; Curtiss, Larry A.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA.
   [Qiu, Dantong; Luo, Xiangyi; Lu, Jun] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
   [Greeley, Jeffrey] Purdue Univ, Sch Chem Engn, W Lafayette, IN 47907 USA.
RP Lau, KC (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM kclau@anl.gov; qiu950721@live.com; xy.luo@anl.gov; jgreeley@purdue.edu;
   curtiss@anl.gov; junlu@anl.gov; amine@anl.gov
RI Luo, Xiangyi/K-6058-2015
OI Luo, Xiangyi/0000-0002-4817-1461
FU Center for Electrochemical Energy Science, an Energy Frontier Research
   Center - U.S. Department of Energy, Office of Science, Basic Energy
   Sciences [DEAC02-06CH11357]
FX This work was supported as part of the Center for Electrochemical Energy
   Science, an Energy Frontier Research Center funded by the U.S.
   Department of Energy, Office of Science, Basic Energy Sciences under
   Award # DEAC02-06CH11357. The authors want to thank to Dengyun Zhai and
   Hsien-Hao Wang's generosity by providing the electrochemically grown
   Li<INF>2</INF>O<INF>2</INF> discharge product and commercial (Aldrich)
   Li<INF>2</INF>O<INF>2</INF> powder for experimental XRD data. We also
   acknowledge grants of computer time through the allocations on the
   Center for Nanoscale Materials (CNM) Carbon Cluster at Argonne National
   Laboratory, the Argonne Leadership Computing Facility (ALCF) Fusion
   Cluster at Argonne National Laboratory, and the EMSL Chinook Cluster at
   Pacific Northwest National Laboratory.
NR 47
TC 6
Z9 6
U1 9
U2 61
PU MDPI AG
PI BASEL
PA ST ALBAN-ANLAGE 66, CH-4052 BASEL, SWITZERLAND
SN 1996-1073
J9 ENERGIES
JI Energies
PD JAN
PY 2015
VL 8
IS 1
BP 529
EP 548
DI 10.3390/en8010529
PG 20
WC Energy & Fuels
SC Energy & Fuels
GA AZ7MU
UT WOS:000348403800025
ER

PT J
AU Dirks, JA
   Gorrissen, WJ
   Hathaway, JH
   Skorski, DC
   Scott, MJ
   Pulsipher, TC
   Huang, MY
   Liu, Y
   Rice, JS
AF Dirks, James A.
   Gorrissen, Willy J.
   Hathaway, John H.
   Skorski, Daniel C.
   Scott, Michael J.
   Pulsipher, Trenton C.
   Huang, Maoyi
   Liu, Ying
   Rice, Jennie S.
TI Impacts of climate change on energy consumption and peak demand in
   buildings: A detailed regional approach
SO ENERGY
LA English
DT Article
DE Climate change; Buildings; Energy demand
ID DAILY SOLAR-RADIATION; ELECTRICITY DEMAND; MODEL; METHODOLOGY; SECTOR;
   PRECIPITATION; TEMPERATURE; CALIFORNIA; HUMIDITY; LEVEL
AB This paper presents the results of numerous commercial and residential building simulations, with the purpose of examining the impact of climate change on peak and annual building energy consumption over the portion of the EIC (Eastern Interconnection) located in the United States. The climate change scenario considered includes changes in mean climate characteristics as well as changes in the frequency and duration of intense weather events. Simulations were performed using the BEND (Building ENergy Demand) model which is a detailed building analysis platform utilizing EnergyPlus (TM) as the simulation engine. Over 26,000 building configurations of different types, sizes, vintages, and characteristics representing the population of buildings within the EIC, are modeled across the three EIC time zones using the future climate from 100 target region locations, resulting in nearly 180,000 spatially relevant simulated demand profiles for three years selected to be representative of the general climate trend over the century. This approach provides a heretofore unprecedented level of specificity across multiple spectrums including spatial, temporal, and building characteristics. This capability enables the ability to perform detailed hourly impact studies of building adaptation and mitigation strategies on energy use and electricity peak demand within the context of the entire grid and economy. (C) 2014 Elsevier Ltd. All rights reserved.
C1 [Dirks, James A.; Gorrissen, Willy J.; Hathaway, John H.; Skorski, Daniel C.; Scott, Michael J.; Pulsipher, Trenton C.; Huang, Maoyi; Liu, Ying; Rice, Jennie S.] Pacific Northwest Natl Lab, Richland, WA 99352 USA.
RP Dirks, JA (reprint author), Pacific Northwest Natl Lab, POB 999, Richland, WA 99352 USA.
EM jim.Dirks@pnnl.gov
RI Huang, Maoyi/I-8599-2012
OI Huang, Maoyi/0000-0001-9154-9485
NR 57
TC 21
Z9 22
U1 10
U2 27
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 0360-5442
EI 1873-6785
J9 ENERGY
JI Energy
PD JAN 1
PY 2015
VL 79
BP 20
EP 32
DI 10.1016/j.energy.2014.08.081
PG 13
WC Thermodynamics; Energy & Fuels
SC Thermodynamics; Energy & Fuels
GA CA5OZ
UT WOS:000348959000002
ER

PT J
AU Feng, XH
   Yan, D
   Hong, TZ
AF Feng, Xiaohang
   Yan, Da
   Hong, Tianzhen
TI Simulation of occupancy in buildings
SO ENERGY AND BUILDINGS
LA English
DT Article
DE Building simulation; Co-simulation; Occupancy; Occupant behavior;
   Software module; Stochastic modeling
ID DEMAND-CONTROLLED VENTILATION; ENERGY-CONSUMPTION; PATTERNS; OFFICES;
   MODEL
AB Occupants are involved in a variety of activities in buildings, which drive them to move among rooms, enter or leave a building. In this study, occupancy is defined at four levels and varies with time: (1) the number of occupants in a building, (2) occupancy status of a space, (3) the number of occupants in a space, and (4) the space location of an occupant. Occupancy has a great influence on internal loads and ventilation requirement, thus building energy consumption. Based on a comprehensive review and comparison of literature on occupancy modeling, three representative occupancy models, corresponding to the levels 2-4, are selected and implemented in a software module. Main contributions of our study include: (1) new methods to classify occupancy models, (2) the review and selection of various levels of occupancy models, and (3) new methods to integrate these model into a tool that can be used in different ways for different applications and by different audiences. The software can simulate more detailed occupancy in buildings to improve the simulation of energy use, and better evaluate building technologies in buildings. The occupancy of an office building is simulated as an example to demonstrate the use of the software module. (C) 2014 Elsevier B.V. All rights reserved.
C1 [Feng, Xiaohang; Yan, Da] Tsinghua Univ, Sch Architecture, Beijing 100084, Peoples R China.
   [Hong, Tianzhen] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Hong, TZ (reprint author), Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM fengxh12@mails.tsinghua.edu.cn; yanda@tsinghua.edu.cn; thong@LBL.gov
OI Hong, Tianzhen/0000-0003-1886-9137
FU United States Department of Energy [DE-ACO2-05CH11231]; China Ministry
   of Housing and Urban Rural Development and the Ministry of Science &
   Technology under the U.S.-China Clean Energy Research Center for
   Building Energy Efficiency [2010DFA72740-02]
FX This work was sponsored by the United States Department of Energy
   (Contract No. DE-ACO2-05CH11231) and the China Ministry of Housing and
   Urban Rural Development and the Ministry of Science & Technology (Grant
   No. 2010DFA72740-02) under the U.S.-China Clean Energy Research Center
   for Building Energy Efficiency. It is also part of the research of Annex
   66, Definition and Simulation of Occupant Behavior in Buildings, under
   the International Energy Agency Energy in Buildings and Communities
   Program.
NR 30
TC 27
Z9 27
U1 1
U2 12
PU ELSEVIER SCIENCE SA
PI LAUSANNE
PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND
SN 0378-7788
EI 1872-6178
J9 ENERG BUILDINGS
JI Energy Build.
PD JAN 1
PY 2015
VL 87
BP 348
EP 359
DI 10.1016/j.enbuild.2014.11.067
PG 12
WC Construction & Building Technology; Energy & Fuels; Engineering, Civil
SC Construction & Building Technology; Energy & Fuels; Engineering
GA CA6YD
UT WOS:000349062800036
ER

PT J
AU Snijders, AM
   Mannion, BJ
   Leung, SG
   Moon, SC
   Kronenberg, A
   Wiese, C
AF Snijders, Antoine M.
   Mannion, Brandon J.
   Leung, Stanley G.
   Moon, Sol C.
   Kronenberg, Amy
   Wiese, Claudia
TI Micronucleus Formation in Human Keratinocytes is Dependent on Radiation
   Quality and Tissue Architecture
SO ENVIRONMENTAL AND MOLECULAR MUTAGENESIS
LA English
DT Article
DE space radiation; DNA damage; risk prediction; organotypic epithelia; RBE
ID ATOMIC-BOMB SURVIVORS; DOUBLE-STRAND BREAKS; ENERGY IRON IONS;
   DNA-DAMAGE; CANCER-RISK; SKIN-CANCER; CELLS; PARTICLE; REPAIR
AB The cytokinesis-block micronucleus (MN) assay was used to assess the genotoxicity of low doses of different types of space radiation. Normal human primary keratinocytes and immortalized keratinocytes grown in 2D monolayers each were exposed to graded doses of 0.3 or 1.0 GeV/n silicon ions or similar energies of iron ions. The frequencies of induced MN were determined and compared to -ray data. RBEmax values ranged from 1.6 to 3.9 for primary keratinocytes and from 2.4 to 6.3 for immortalized keratinocytes. At low radiation doses 0.4 Gy, 0.3 GeV/n iron ions were the most effective at inducing MN in normal keratinocytes. An over-kill effect was observed for 0.3 GeV/n iron ions at higher doses, wherein 1.0 GeV/n iron ions were most efficient in inducing MN. In immortalized keratinocytes, 0.3 GeV/n iron ions produced MN with greater frequency than 1.0 GeV/n iron ions, except at the highest dose tested. MN formation was higher in immortalized keratinocytes than in normal keratinocytes for all doses and radiation qualities investigated. MN induction was also assessed in human keratinocytes cultured in 3D to simulate the complex architecture of human skin. RBE values for MN formation in 3D were reduced for normal keratinocytes exposed to iron ions, but were elevated for immortalized keratinocytes. Overall, MN induction was significantly lower in keratinocytes cultured in 3D than in 2D. Together, the results suggest that tissue architecture and immortalization status modulate the genotoxic response to space radiation, perhaps via alterations in DNA repair fidelity. Environ. Mol. Mutagen. 56:22-31, 2015. (c) 2014 Wiley Periodicals, Inc.
C1 [Snijders, Antoine M.; Mannion, Brandon J.; Leung, Stanley G.; Moon, Sol C.; Kronenberg, Amy; Wiese, Claudia] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA.
RP Wiese, C (reprint author), Colorado State Univ, Dept Environm & Radiol Hlth Sci, Ft Collins, CO 80523 USA.
EM claudia.wiese@colostate.edu
FU NASA [NNJ11HB91I]
FX Grant sponsor: NASA; Grant number: NNJ11HB91I.
NR 30
TC 1
Z9 1
U1 1
U2 4
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0893-6692
EI 1098-2280
J9 ENVIRON MOL MUTAGEN
JI Environ. Mol. Mutagen.
PD JAN
PY 2015
VL 56
IS 1
BP 22
EP 31
DI 10.1002/em.21887
PG 10
WC Environmental Sciences; Genetics & Heredity; Toxicology
SC Environmental Sciences & Ecology; Genetics & Heredity; Toxicology
GA CA0ZC
UT WOS:000348641000002
PM 25041929
ER

PT J
AU Hendrickson, TP
   Kavvada, O
   Shah, N
   Sathre, R
   Scown, CD
AF Hendrickson, Thomas P.
   Kavvada, Olga
   Shah, Nihar
   Sathre, Roger
   Scown, Corinne D.
TI Life-cycle implications and supply chain logistics of electric vehicle
   battery recycling in California
SO ENVIRONMENTAL RESEARCH LETTERS
LA English
DT Article
DE life-cycle assessment; geographical information systems; lithium-ion
   batteries; recycling; supply-chain analysis
ID GREENHOUSE-GAS EMISSIONS; LITHIUM-ION BATTERY; PLUG-IN HYBRID;
   ENVIRONMENTAL-IMPACT
AB Plug-in electric vehicle (PEV) use in the United States (US) has doubled in recent years and is projected to continue increasing rapidly. This is especially true in California, which makes up nearly one-third of the current US PEV market. Planning and constructing the necessary infrastructure to support this projected increase requires insight into the optimal strategies for PEV battery recycling. Utilizing life-cycle perspectives in evaluating these supply chain networks is essential in fully understanding the environmental consequences of this infrastructure expansion. This study combined life-cycle assessment and geographic information systems (GIS) to analyze the energy, greenhouse gas (GHG), water use, and criteria air pollutant implications of end-of-life infrastructure networks for lithium-ion batteries (LIBs) in California. Multiple end-of-life scenarios were assessed, including hydrometallurgical and pyrometallurgical recycling processes. Using economic and environmental criteria, GIS modeling revealed optimal locations for battery dismantling and recycling facilities for in-state and out-of-state recycling scenarios. Results show that economic return on investment is likely to diminish if more than two in-state dismantling facilities are constructed. Using rail as well as truck transportation can substantially reduce transportation-related GHG emissions (23-45%) for both in-state and out-of-state recycling scenarios. The results revealed that material recovery from pyrometallurgy can offset environmental burdens associated with LIB production, namely a 6-56% reduction in primary energy demand and 23% reduction in GHG emissions, when compared to virgin production. Incorporating human health damages from air emissions into the model indicated that Los Angeles and Kern Counties are most at risk in the infrastructure scale-up for in-state recycling due to their population density and proximity to the optimal location.
C1 [Hendrickson, Thomas P.; Kavvada, Olga; Shah, Nihar; Sathre, Roger; Scown, Corinne D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
   [Hendrickson, Thomas P.; Kavvada, Olga] Univ Calif Berkeley, Dept Civil & Environm Engn, Berkeley, CA 94720 USA.
RP Hendrickson, TP (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
EM tphendrickson@berkeley.edu; cdscown@lbl.gov
RI Scown, Corinne/D-1253-2013
FU US Department of Energy [DE-AC02-05CH11231]; California Energy
   Commission (CEC)
FX We would also like to thank Jeffery Greenblatt, Arpad Horvath, Tom
   McKone, Venkat Srinivasan, Mark Caffarey, Brad Smith, and Dirk Spiers
   for their advice and guidance. The Lawrence Berkeley National
   Laboratory, 1 Cyclotron Road, Berkeley, California 94720 is a national
   laboratory of the DOE managed by Lawrence Berkeley National Laboratory
   for the US Department of Energy under Contract Number DE-AC02-05CH11231.
   This report was prepared as an account of work sponsored by the
   California Energy Commission (CEC) and pursuant to an M&O Contract with
   the United States Department of Energy (DOE). Neither Lawrence Berkeley
   National Laboratory nor the DOE, nor the CEC, nor any of their
   employees, contractors, or subcontractors, 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 on 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 Lawrence Berkeley National
   Laboratory or the DOE, or the CEC. The views and opinions of authors
   expressed herein do not necessarily state or reflect those of Lawrence
   Berkeley National Laboratory, the DOE, or the CEC, or any of their
   employees, or the Government, or any agency thereof, or the State of
   California. This report has not been approved or disapproved by Lawrence
   Berkeley National Laboratory, the DOE, or the CEC, nor has Lawrence
   Berkeley National Laboratory, the DOE, or the Sponsor passed upon the
   accuracy or adequacy of the information in this report.
NR 39
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Z9 3
U1 6
U2 69
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 1748-9326
J9 ENVIRON RES LETT
JI Environ. Res. Lett.
PD JAN
PY 2015
VL 10
IS 1
AR 014011
DI 10.1088/1748-9326/10/1/014011
PG 10
WC Environmental Sciences; Meteorology & Atmospheric Sciences
SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences
GA AZ8ZX
UT WOS:000348501800012
ER

PT J
AU Secker, C
   Robinson, JW
   Schlaad, H
AF Secker, Christian
   Robinson, Joshua W.
   Schlaad, Helmut
TI Alkyne-X modification of polypeptoids
SO EUROPEAN POLYMER JOURNAL
LA English
DT Article
DE Polypeptoid; NCA; Post-polymerization modification; Click chemistry
ID 1,3-DIPOLAR CYCLOADDITIONS; TERMINAL ALKYNES; CLICK CHEMISTRY; POLYMERS;
   POLYMERIZATION; AZIDES; GLYCOPOLYPEPTIDES; LIGATION; GLYCINE; PHASE
AB Poly(N-propargyl glycine) (PNPG) can be readily prepared by ring-opening polymerization of N-propargyl glycine N-carboxyanhydride (NCA) and modified using various addition reactions such as copper catalyzed [3+2] cycloaddition of azide, radical (photo-)addition of thiol, nucleophilic addition of ethylene oxide, and thermal induced cross-linking. It is demonstrated that PNPG can serve as a modular platform to produce a bibliography of novel functional polypeptoid or pseudopeptide materials, including polypeptoid ionic liquids and graft copolymers. (C) 2014 Elsevier Ltd. All rights reserved.
C1 [Secker, Christian; Schlaad, Helmut] Max Planck Inst Colloids & Interfaces, Dept Colloid Chem, D-14424 Potsdam, Germany.
   [Robinson, Joshua W.] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Schlaad, Helmut] Univ Potsdam, Inst Chem, D-14476 Potsdam, Germany.
RP Schlaad, H (reprint author), Univ Potsdam, Inst Chem, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany.
EM schlaad@uni-potsdam.de
FU Max Planck Society
FX Nora Fiedler, Jessica Brandt, Olaf Niemeyer, Marlies Grawert, and
   Laurent Chabanne are thanked for their contributions to this work.
   Financial support was given by the Max Planck Society.
NR 34
TC 14
Z9 14
U1 3
U2 31
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 0014-3057
EI 1873-1945
J9 EUR POLYM J
JI Eur. Polym. J.
PD JAN
PY 2015
VL 62
SI SI
BP 394
EP 399
DI 10.1016/j.eurpolymj.2014.08.028
PG 6
WC Polymer Science
SC Polymer Science
GA AZ8TA
UT WOS:000348486200042
ER

PT J
AU Storer, RL
   Griffin, BM
   Hoft, J
   Weber, JK
   Raut, E
   Larson, VE
   Wang, M
   Rasch, PJ
AF Storer, R. L.
   Griffin, B. M.
   Hoeft, J.
   Weber, J. K.
   Raut, E.
   Larson, V. E.
   Wang, M.
   Rasch, P. J.
TI Parameterizing deep convection using the assumed probability density
   function method
SO GEOSCIENTIFIC MODEL DEVELOPMENT
LA English
DT Article
ID COMMUNITY ATMOSPHERE MODEL; GENERAL-CIRCULATION MODEL; ORDER TURBULENCE
   CLOSURE; CLOUD-RESOLVING MODELS; LARGE-EDDY SIMULATIONS; LARGE-SCALE
   MODELS; CUMULUS CONVECTION; BOUNDARY-LAYER; PART I; MARINE STRATOCUMULUS
AB Due to their coarse horizontal resolution, present-day climate models must parameterize deep convection. This paper presents single-column simulations of deep convection using a probability density function (PDF) parameterization.
   The PDF parameterization predicts the PDF of subgrid variability of turbulence, clouds, and hydrometeors. That variability is interfaced to a prognostic microphysics scheme using a Monte Carlo sampling method. The PDF parameterization is used to simulate tropical deep convection, the transition from shallow to deep convection over land, and midlatitude deep convection. These parameterized single-column simulations are compared with 3-D reference simulations. The agreement is satisfactory except when the convective forcing is weak.
   The same PDF parameterization is also used to simulate shallow cumulus and stratocumulus layers. The PDF method is sufficiently general to adequately simulate these five deep, shallow, and stratiform cloud cases with a single equation set. This raises hopes that it may be possible in the future, with further refinements at coarse time step and grid spacing, to parameterize all cloud types in a large-scale model in a unified way.
C1 [Storer, R. L.; Griffin, B. M.; Hoeft, J.; Weber, J. K.; Raut, E.; Larson, V. E.] Univ Wisconsin, Dept Math Sci, Milwaukee, WI 53201 USA.
   [Wang, M.; Rasch, P. J.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Storer, RL (reprint author), Univ Wisconsin, Dept Math Sci, Milwaukee, WI 53201 USA.
EM rlstorer@ucsd.edu
RI Wang, Minghuai/E-5390-2011
OI Wang, Minghuai/0000-0002-9179-228X
FU Office of Science, US Department of Energy [DE-SC0008668, DE-SC0008323];
   SciDAC; DOE Atmospheric System Research (ASR) Program; DOE
   [DE-AC06-76RLO 1830]
FX Coauthors from the University of Wisconsin-Milwaukee acknowledge support
   by the Office of Science, US Department of Energy, under grants
   DE-SC0008668 (BER) and DE-SC0008323 (Scientific Discoveries through
   Advanced Computing, SciDAC). P. Rasch was supported by SciDAC, and M.
   Wang was supported by SciDAC and the DOE Atmospheric System Research
   (ASR) Program. The Pacific Northwest National Laboratory is operated for
   DOE by Battelle Memorial Institute under contract DE-AC06-76RLO 1830.
   The authors would like to thank Mikhail Ovchinnikov and Steven Ghan for
   helpful discussions. In addition, the authors would like to thank the
   two anonymous reviewers who provided helpful comments which improved the
   original manuscript.
NR 65
TC 8
Z9 8
U1 1
U2 18
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 1
BP 1
EP 19
DI 10.5194/gmd-8-1-2015
PG 19
WC Geosciences, Multidisciplinary
SC Geology
GA CA5WK
UT WOS:000348978400001
ER

PT J
AU Tilmes, S
   Mills, MJ
   Niemeier, U
   Schmidt, H
   Robock, A
   Kravitz, B
   Lamarque, JF
   Pitari, G
   English, JM
AF Tilmes, S.
   Mills, M. J.
   Niemeier, U.
   Schmidt, H.
   Robock, A.
   Kravitz, B.
   Lamarque, J. -F.
   Pitari, G.
   English, J. M.
TI A new Geoengineering Model Intercomparison Project (GeoMIP) experiment
   designed for climate and chemistry models
SO GEOSCIENTIFIC MODEL DEVELOPMENT
LA English
DT Article
ID SOLAR IRRADIANCE REDUCTION; VOLCANIC-ERUPTIONS; IMPACT; CIRCULATION;
   SULFUR
AB A new Geoengineering Model Intercomparison Project (GeoMIP) experiment "G4 specified stratospheric aerosols" (short name: G4SSA) is proposed to investigate the impact of stratospheric aerosol geoengineering on atmosphere, chemistry, dynamics, climate, and the environment. In contrast to the earlier G4 GeoMIP experiment, which requires an emission of sulfur dioxide (SO2) into the model, a prescribed aerosol forcing file is provided to the community, to be consistently applied to future model experiments between 2020 and 2100. This stratospheric aerosol distribution, with a total burden of about 2 Tg S has been derived using the ECHAM5-HAM microphysical model, based on a continuous annual tropical emission of 8 Tg SO2 yr(-1). A ramp-up of geoengineering in 2020 and a ramp-down in 2070 over a period of 2 years are included in the distribution, while a background aerosol burden should be used for the last 3 decades of the experiment. The performance of this experiment using climate and chemistry models in a multi-model comparison framework will allow us to better understand the impact of geoengineering and its abrupt termination after 50 years in a changing environment. The zonal and monthly mean stratospheric aerosol input data set is available at https://www2.acd.ucar.edu/gcm/geomip-g4-specified-stratospheric-aerosol-data-set.
C1 [Tilmes, S.; Mills, M. J.; Lamarque, J. -F.] Natl Ctr Atmospher Res, Boulder, CO 80307 USA.
   [Niemeier, U.; Schmidt, H.] Max Planck Inst Meteorol, D-20146 Hamburg, Germany.
   [Robock, A.] Rutgers State Univ, Dept Environm Sci, New Brunswick, NJ 08903 USA.
   [Kravitz, B.] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Pitari, G.] Univ Aquila, Dept Phys & Chem Sci, I-67010 Laquila, Italy.
   [English, J. M.] Univ Colorado, Boulder, CO 80309 USA.
RP Tilmes, S (reprint author), Natl Ctr Atmospher Res, POB 3000, Boulder, CO 80307 USA.
EM tilmes@ucar.edu
RI English, Jason/E-9365-2015; Lamarque, Jean-Francois/L-2313-2014; Robock,
   Alan/B-6385-2016; Pitari, Giovanni/O-7458-2016; 
OI English, Jason/0000-0001-9700-6860; Lamarque,
   Jean-Francois/0000-0002-4225-5074; Pitari, Giovanni/0000-0001-7051-9578;
   Robock, Alan/0000-0002-6319-5656
FU Fund for Innovative Climate and Energy Research (FICER); US Department
   of Energy [DE-AC05-76RLO 1830]; NSF [GEO-1240507, AGS-1157525]; German
   Science foundations; NASA [NNX09AK71G]; National Science Foundation;
   Office of Science (BER) of the U.S. Department of Energy
FX We thank Andrew Conley for helpful comments to the manuscript. Ben
   Kravitz is 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-AC05-76RLO 1830. Alan Robock is supported by NSF grants
   GEO-1240507 and AGS-1157525. Ulrike Niemeier is supported by the German
   Science foundations project SPP 1689 (Ceibral). Jason English is
   supported by NASA grant NNX09AK71G. The simulations were performed on
   the computers of the German Climate Computing Center (DKRZ). The CESM
   project is supported by the National Science Foundation and the Office
   of Science (BER) of the U.S. Department of Energy. The National Center
   for Atmospheric Research is funded by the National Science Foundation.
NR 32
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Z9 11
U1 2
U2 24
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 1
BP 43
EP 49
DI 10.5194/gmd-8-43-2015
PG 7
WC Geosciences, Multidisciplinary
SC Geology
GA CA5WK
UT WOS:000348978400003
ER

PT J
AU Zhao, B
   Wang, SX
   Xing, J
   Fu, K
   Fu, JS
   Jang, C
   Zhu, Y
   Dong, XY
   Gao, Y
   Wu, WJ
   Wang, JD
   Hao, JM
AF Zhao, B.
   Wang, S. X.
   Xing, J.
   Fu, K.
   Fu, J. S.
   Jang, C.
   Zhu, Y.
   Dong, X. Y.
   Gao, Y.
   Wu, W. J.
   Wang, J. D.
   Hao, J. M.
TI Assessing the nonlinear response of fine particles to precursor
   emissions: development and application of an extended response surface
   modeling technique v1.0
SO GEOSCIENTIFIC MODEL DEVELOPMENT
LA English
DT Article
ID ADJOINT SENSITIVITY-ANALYSIS; YANGTZE-RIVER DELTA; AIR-QUALITY MODELS;
   PHOTOCHEMICAL MODELS; INORGANIC AEROSOLS; CONTROL STRATEGIES; OZONE
   CONTROL; HIGH-ORDER; CHINA; POLLUTION
AB An innovative extended response surface modeling technique (ERSM v1.0) is developed to characterize the nonlinear response of fine particles (PM2.5) to large and simultaneous changes of multiple precursor emissions from multiple regions and sectors. The ERSM technique is developed based on the conventional response surface modeling (RSM) technique; it first quantifies the relationship between PM2.5 concentrations and the emissions of gaseous precursors from each single region using the conventional RSM technique, and then assesses the effects of inter-regional transport of PM2.5 and its gaseous precursors on PM2.5 concentrations in the target region. We apply this novel technique with a widely used regional chemical transport model (CTM) over the Yangtze River delta (YRD) region of China, and evaluate the response of PM2.5 and its inorganic components to the emissions of 36 pollutant-region-sector combinations. The predicted PM2.5 concentrations agree well with independent CTM simulations; the correlation coefficients are larger than 0.98 and 0.99, and the mean normalized errors (MNEs) are less than 1 and 2% for January and August, respectively. It is also demonstrated that the ERSM technique could reproduce fairly well the response of PM2.5 to continuous changes of precursor emission levels between zero and 150 %. Employing this new technique, we identify the major sources contributing to PM2.5 and its inorganic components in the YRD region. The nonlinearity in the response of PM2.5 to emission changes is characterized and the underlying chemical processes are illustrated.
C1 [Zhao, B.; Wang, S. X.; Fu, K.; Wu, W. J.; Wang, J. D.; Hao, J. M.] Tsinghua Univ, Sch Environm, State Key Joint Lab Environm Simulat & Pollut Con, Beijing 100084, Peoples R China.
   [Wang, S. X.; Hao, J. M.] State Environm Protect Key Lab Sources & Control, Beijing 100084, Peoples R China.
   [Xing, J.; Jang, C.] US EPA, Res Triangle Pk, NC 27711 USA.
   [Fu, J. S.; Dong, X. Y.; Gao, Y.] Univ Tennessee, Dept Civil & Environm Engn, Knoxville, TN 37996 USA.
   [Zhu, Y.] S China Univ Technol, Sch Environm Sci & Engn, Guangzhou 510006, Guangdong, Peoples R China.
   [Gao, Y.] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA.
RP Wang, SX (reprint author), Tsinghua Univ, Sch Environm, State Key Joint Lab Environm Simulat & Pollut Con, Beijing 100084, Peoples R China.
EM shxwang@tsinghua.edu.cn
RI xing, jia/O-1784-2014; wang, shuxiao/H-5990-2011
OI wang, shuxiao/0000-0001-9727-1963
FU National Natural Science Foundation of China [21221004]; Strategic
   Priority Research Program of the Chinese Academy of Sciences
   [XBD05020300]; MEP's Special Funds for Research on Public Welfares
   [201409002, 201309009]; Collaborative Innovation Center for Regional
   Environmental Quality of Tsinghua University
FX This work was sponsored by National Natural Science Foundation of China
   (21221004), Strategic Priority Research Program of the Chinese Academy
   of Sciences (XBD05020300), and MEP's Special Funds for Research on
   Public Welfares (201409002, 201309009). The authors also appreciate the
   support from Collaborative Innovation Center for Regional Environmental
   Quality of Tsinghua University. Our work was completed on the Explorer
   100 cluster system of Tsinghua National Laboratory for Information
   Science and Technology.
NR 38
TC 8
Z9 8
U1 2
U2 28
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 1
BP 115
EP 128
DI 10.5194/gmd-8-115-2015
PG 14
WC Geosciences, Multidisciplinary
SC Geology
GA CA5WK
UT WOS:000348978400008
ER

PT J
AU Klaus, J
   McDonnell, JJ
   Jackson, CR
   Du, E
   Griffiths, NA
AF Klaus, J.
   McDonnell, J. J.
   Jackson, C. R.
   Du, E.
   Griffiths, N. A.
TI Where does streamwater come from in low-relief forested watersheds? A
   dual-isotope approach
SO HYDROLOGY AND EARTH SYSTEM SCIENCES
LA English
DT Article
ID CAROLINA COASTAL-PLAIN; RUNOFF GENERATION; SURFACE-WATER; STORM RUNOFF;
   HEADWATER CATCHMENT; CANADIAN SHIELD; RIPARIAN ZONES; STABLE-ISOTOPE;
   BOREAL PLAIN; FRESH-WATER
AB The time and geographic sources of streamwater in low-relief watersheds are poorly understood. This is partly due to the difficult combination of low runoff coefficients and often damped streamwater isotopic signals precluding traditional hydrograph separation and convolution integral approaches. Here we present a dual-isotope approach involving O-18 and H-2 of water in a low-angle forested watershed to determine streamwater source components and then build a conceptual model of streamflow generation. We focus on three headwater lowland sub-catchments draining the Savannah River Site in South Carolina, USA. Our results for a 3-year sampling period show that the slopes of the meteoric water lines/evaporation water lines (MWLs/EWLs) of the catchment water sources can be used to extract information on runoff sources in ways not considered before. Our dual-isotope approach was able to identify unique hillslope, riparian and deep groundwater, and streamflow compositions. The streams showed strong evaporative enrichment compared to the local meteoric water line (delta H-2 = 7.15 center dot delta O-18 + 9.28 parts per thousand) with slopes of 2.52, 2.84, and 2.86. Based on the unique and unambiguous slopes of the EWLs of the different water cycle components and the isotopic time series of the individual components, we were able to show how the riparian zone controls baseflow in this system and how the riparian zone "resets" the stable isotope composition of the observed streams in our low-angle, forested watersheds. Although this approach is limited in terms of quantifying mixing percentages between different end-members, our dual-isotope approach enabled the extraction of hydrologically useful information in a region with little change in individual isotope time series.
C1 [Klaus, J.] Luxembourg Inst Sci & Technol, Dept Environm Res & Innovat, Belvaux, Luxembourg.
   [Klaus, J.; McDonnell, J. J.] Univ Saskatchewan, Global Inst Water Secur, Saskatoon, SK, Canada.
   [McDonnell, J. J.] Univ Aberdeen, Sch Geosci, Aberdeen, Scotland.
   [Jackson, C. R.] Univ Georgia, Warnell Sch Forestry & Nat Resources, Athens, GA 30602 USA.
   [Du, E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Climate Sci Dept, Berkeley, CA 94720 USA.
   [Griffiths, N. A.] Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN USA.
   [Griffiths, N. A.] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA.
RP Klaus, J (reprint author), Luxembourg Inst Sci & Technol, Dept Environm Res & Innovat, Belvaux, Luxembourg.
EM julian.klaus@list.lu
OI Griffiths, Natalie/0000-0003-0068-7714
FU Department of Energy-Savannah River Operations Office through the US
   Forest Service Savannah River under Interagency Agreement
   [DE-AI09-00SR22188]; US Department of Energy's Bioenergy Technologies
   Office; University of Georgia; Oregon State University; Deutsche
   Forschungsgemeinschaft (German Research Foundation - DFG) [KL 2529/1-1];
   US Department of Energy [DE-AC05-00OR22725]
FX We thank John Blake of the USDA Forest Service for his valuable support
   throughout the study and his knowledge about the SRS. We also thank Ben
   Morris for the sampling and Tina Garland and Caroline Patrick for their
   support in the lab. John Gibson is thanked for discussion on the
   evaporative characteristics of the water cycle components. Laurent
   Pfister, Sun Chun, and Menberu Bitew are thanked for discussion on the
   manuscript. Funding was provided for this work by the Department of
   Energy-Savannah River Operations Office through the US Forest Service
   Savannah River under Interagency Agreement DE-AI09-00SR22188 and by
   funding from the US Department of Energy's Bioenergy Technologies Office
   to Oak Ridge National Laboratory, the University of Georgia, and Oregon
   State University. The first author was partly funded during the work by
   Deutsche Forschungsgemeinschaft (German Research Foundation - DFG Grant
   KL 2529/1-1 "Development and testing of a new time variant approach for
   streamwater transit times"). Oak Ridge National Laboratory is managed by
   UT-Battelle, LLC for the US Department of Energy under contract
   DE-AC05-00OR22725. Finally, we thank Lysette Munoz-Villers, Kevin
   Devito, and Markus Hrachowitz for their very helpful reviews and Markus
   Weiler for handling the manuscript as editor.
NR 43
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Z9 10
U1 6
U2 33
PU COPERNICUS GESELLSCHAFT MBH
PI GOTTINGEN
PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY
SN 1027-5606
EI 1607-7938
J9 HYDROL EARTH SYST SC
JI Hydrol. Earth Syst. Sci.
PY 2015
VL 19
IS 1
BP 125
EP 135
DI 10.5194/hess-19-125-2015
PG 11
WC Geosciences, Multidisciplinary; Water Resources
SC Geology; Water Resources
GA CA5EA
UT WOS:000348929800007
ER

PT J
AU Sasaki, K
   Barnat, EV
   Engeln, R
   Higashi, S
   Ishijima, T
   Ito, M
   Ito, T
   Kinoshita, K
   Kurihara, K
   Nakano, T
   Nunomura, S
   Pu, YK
   Sakai, O
   Sato, T
AF Sasaki, Koichi
   Barnat, Edward V.
   Engeln, Richard
   Higashi, Seiichiro
   Ishijima, Tatsuo
   Ito, Masafumi
   Ito, Tsuyohito
   Kinoshita, Keizo
   Kurihara, Kazuaki
   Nakano, Toshiki
   Nunomura, Shota
   Pu, Yi-Kang
   Sakai, Osamu
   Sato, Takehiko
TI Special Issue: Plasma Processing Foreword Plasma Processing
SO JAPANESE JOURNAL OF APPLIED PHYSICS
LA English
DT Editorial Material
C1 [Sasaki, Koichi] Hokkaido Univ, Sapporo, Hokkaido 060, Japan.
   [Barnat, Edward V.] Sandia Natl Labs, Livermore, CA 94550 USA.
   [Engeln, Richard] Eindhoven Univ Technol, NL-5600 MB Eindhoven, Netherlands.
   [Higashi, Seiichiro] Hiroshima Univ, Hiroshima 730, Japan.
   [Ishijima, Tatsuo] Kanazawa Univ, Kanazawa, Ishikawa 9201192, Japan.
   [Ito, Masafumi] Meijo Univ, Nagoya, Aichi, Japan.
   [Ito, Tsuyohito] Osaka Univ, Suita, Osaka 565, Japan.
   [Kurihara, Kazuaki] Toshiba, Tokyo, Japan.
   [Nakano, Toshiki] Natl Def Acad Japan, Yokosuka, Kanagawa, Japan.
   [Pu, Yi-Kang] Tsinghua Univ, Haidian, Peoples R China.
   [Sakai, Osamu] Univ Shiga Prefecture, Hikone, Shiga, Japan.
   [Sato, Takehiko] Tohoku Univ, Sendai, Miyagi 980, Japan.
RP Sasaki, K (reprint author), Hokkaido Univ, Sapporo, Hokkaido 060, Japan.
NR 0
TC 0
Z9 0
U1 1
U2 5
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0021-4922
EI 1347-4065
J9 JPN J APPL PHYS
JI Jpn. J. Appl. Phys.
PD JAN
PY 2015
VL 54
IS 1
SI SI
AR 01A001
DI 10.7567/JJAP.54.01A001
PG 1
WC Physics, Applied
SC Physics
GA CA5PE
UT WOS:000348959500001
ER

PT J
AU Shan, HM
   Liu, CX
   Wang, ZM
   Ma, T
   Shang, JY
   Pan, DQ
AF Shan, Huimei
   Liu, Chongxuan
   Wang, Zheming
   Ma, Teng
   Shang, Jianying
   Pan, Duoqiang
TI A Fluorescence-Based Method for Rapid and Direct Determination of
   Polybrominated Diphenyl Ethers in Water
SO JOURNAL OF ANALYTICAL METHODS IN CHEMISTRY
LA English
DT Review
ID BROMINATED FLAME RETARDANTS; POLYCYCLIC AROMATIC-HYDROCARBONS;
   LASER-INDUCED FLUORESCENCE; CHROMATOGRAPHY-MASS SPECTROMETRY;
   SOLID-PHASE MICROEXTRACTION; GAS-CHROMATOGRAPHY; HUMIC SUBSTANCES;
   POROUS-MEDIA; SPECTROSCOPY; ENVIRONMENT
AB A new method was developed for rapid and direct measurement of polybrominated diphenyl ethers (PBDEs) in aqueous samples using fluorescence spectroscopy. The fluorescence spectra of tri- to deca-BDE (BDE 28, 47, 99, 153, 190, and 209) commonly found in environment were measured at variable emission and excitation wavelengths. The results revealed that the PBDEs have distinct fluorescence spectral profiles and peak positions that can be exploited to identify these species and determine their concentrations in aqueous solutions. The detection limits as determined in deionized water spiked with PBDEs are 1.71-5.82 ng/L for BDE 28, BDE 47, BDE 190, and BDE 209 and 45.55-69.95 ng/L for BDE 99 and BDE 153. The effects of environmental variables including pH, humic substance, and groundwater chemical composition on PBDEs measurements were also investigated. These environmental variables affected fluorescence intensity, but their effect can be corrected through linear additivity and separation of spectral signal contribution. Compared with conventional GC-based analytical methods, the fluorescence spectroscopy method is more efficient as it only uses a small amount of samples (2-4 mL), avoids lengthy complicated concentration and extraction steps, and has a low detection limit of a few ng/L.
C1 [Shan, Huimei; Liu, Chongxuan; Ma, Teng] China Univ Geosci, Lab Basin & Wetland Ecorestorat, Wuhan 430074, Peoples R China.
   [Shan, Huimei; Liu, Chongxuan; Wang, Zheming; Shang, Jianying; Pan, Duoqiang] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Ma, Teng] China Univ Geosci, State Key Lab Biogeol & Environm Geol, Wuhan 430074, Peoples R China.
RP Liu, CX (reprint author), China Univ Geosci, Lab Basin & Wetland Ecorestorat, Wuhan 430074, Peoples R China.
EM chongxuan.liu@pnnl.gov; mateng@cug.edu.cn
RI Wang, Zheming/E-8244-2010; Liu, Chongxuan/C-5580-2009
OI Wang, Zheming/0000-0002-1986-4357; 
FU Natural Science Foundation of China [41372252]; U.S. Department of
   Energy [DE-AC06-76RLO 1830]; China Scholarship Council [201206410015]
FX This research was supported by the Natural Science Foundation of China
   (no. 41372252). Part of this research was performed at Environmental
   Molecular Science Laboratory (EMSL), a national scientific user facility
   at Pacific Northwest National Laboratory (PNNL) managed by the
   Department of Energy's Office of Biological and Environmental Research.
   Pacific Northwest National Laboratory is operated for the U.S.
   Department of Energy by Battelle under Contract DE-AC06-76RLO 1830. The
   authors also thank the China Scholarship Council (no. 201206410015) for
   sponsoring Huimei Shan to conduct this cooperative research at PNNL. The
   authors thank the anonymous reviewers for constructive comments and
   suggestions.
NR 45
TC 0
Z9 0
U1 5
U2 39
PU HINDAWI PUBLISHING CORP
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 2090-8865
EI 2090-8873
J9 J ANAL METHODS CHEM
JI J. Anal. Methods Chem.
PY 2015
AR 853085
DI 10.1155/2015/853085
PG 10
WC Chemistry, Analytical; Engineering, Civil
SC Chemistry; Engineering
GA CB0AF
UT WOS:000349286300001
ER

PT J
AU Coto, PB
   Sharifzadeh, S
   Neaton, JB
   Thoss, M
AF Coto, Pedro B.
   Sharifzadeh, Sahar
   Neaton, Jeffrey B.
   Thoss, Michael
TI Low-Lying Electronic Excited States of Pentacene Oligomers: A
   Comparative Electronic Structure Study in the Context of Singlet Fission
SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION
LA English
DT Article
ID MOLECULAR WAVE-FUNCTIONS; ANO BASIS-SETS; TETRACENE CRYSTALS;
   CHARGE-TRANSFER; PERTURBATION-THEORY; POLYCRYSTALLINE PENTACENE;
   ANTHRACENE-CRYSTALS; TRIPLET EXCITONS; QUASI-PARTICLE; SOLAR-CELLS
AB The lowest-lying electronic excited states of pentacene and its oligomers are investigated using accurate multireference wave function methods (CASPT2/CASSCF) and the many-body Greenss function approach (GW/BSE). The results obtained for dimers and trimers of different geometry reveal a complex electronic structure, which includes locally excited, charge transfer, and multiexciton states. For singlets of single-excitation character, both approaches yield excitation energies that are in good overall quantitative agreement. While the multiexciton states are located relatively high in energy in all systems investigated, charge transfer states exist in close proximity to the lowest-lying absorbing states. The implications of the results for the mechanisms of singlet fission in pentacene are discussed.
C1 [Coto, Pedro B.; Thoss, Michael] Univ Erlangen Nurnberg, Inst Theoret Phys, D-91058 Erlangen, Germany.
   [Coto, Pedro B.; Thoss, Michael] Univ Erlangen Nurnberg, Interdisziplinares Zentrum Mol Mat ICMM, D-91058 Erlangen, Germany.
   [Sharifzadeh, Sahar; Neaton, Jeffrey B.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
   [Neaton, Jeffrey B.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
   [Neaton, Jeffrey B.] Kavli Energy Nanosci Inst Berkeley, Berkeley, CA 94720 USA.
RP Coto, PB (reprint author), Univ Erlangen Nurnberg, Inst Theoret Phys, Staudtstr 7-B2, D-91058 Erlangen, Germany.
EM pedro.brana-coto@physik.uni-erlangen.de; ssharifzadeh@lbl.gov;
   jbneaton@lbl.gov; michael.thoss@physik.uni-erlangen.de
RI Thoss, Michael/C-5976-2013; Neaton, Jeffrey/F-8578-2015; Foundry,
   Molecular/G-9968-2014; Sharifzadeh, Sahar/P-4881-2016
OI Neaton, Jeffrey/0000-0001-7585-6135; Sharifzadeh,
   Sahar/0000-0003-4215-4668
FU FAU Erlangen-Nurnberg within the Emerging Field Initiative (EFI);
   Deutsche Forschungsgemeinschaft (DFG) through the Clusters of Excellence
   "Engineering of Advanced Materials" (EAM); U.S. Department of Energy,
   Office of Basic Energy Sciences; U.S. Department of Advanced Scientific
   Computing Research through the SciDAC Program on Excited State
   Phenomena; Office of Science of the U.S. Department of Energy
   [DE-AC02-05CH11231]
FX This work has been supported by the FAU Erlangen-Nurnberg within the
   Emerging Field Initiative (EFI), the Deutsche Forschungsgemeinschaft
   (DFG) through the Clusters of Excellence "Engineering of Advanced
   Materials" (RAM), and the U.S. Department of Energy, Office of Basic
   Energy Sciences and of Advanced Scientific Computing Research through
   the SciDAC Program on Excited State Phenomena. Portions of this work
   took place at the Molecular Foundry, supported by the U.S. Department of
   Energy, Office of Basic Energy Sciences. GW/BSE calculations were
   performed using computational resources from the National Energy
   Research Scientific Computing (NERSC) center, which is supported by the
   Office of Science of the U.S. Department of Energy under Contract No.
   DE-AC02-05CH11231. M.T. thanks the Chemistry Department at the
   University of California, Berkeley, for a visiting Pitzer Professorship
   and W. H. Miller (UC Berkeley) and J. Neaton (Molecular Foundry, LBNL)
   for their hospitality. The authors thank T. Fauster, D. M. Guldi, and R.
   Tykwinsky for inspiring and helpful discussions. Generous allocation of
   computing time at the computing centers in Erlangen (RRZE), Munich
   (LRZ), and Julich (JSC) is gratefully acknowledged.
NR 72
TC 11
Z9 11
U1 6
U2 38
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1549-9618
EI 1549-9626
J9 J CHEM THEORY COMPUT
JI J. Chem. Theory Comput.
PD JAN
PY 2015
VL 11
IS 1
BP 147
EP 156
DI 10.1021/ct500510k
PG 10
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA AZ2TO
UT WOS:000348085400018
PM 26574213
ER

PT J
AU Liu, CP
   Liu, TB
   Hall, MB
AF Liu, Caiping
   Liu, Tianbiao
   Hall, Michael B.
TI Influence of the Density Functional and Basis Set on the Relative
   Stabilities of Oxygenated Isomers of Diiron Models for the Active Site
   of [FeFe]-Hydrogenase
SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION
LA English
DT Article
ID EFFECTIVE CORE POTENTIALS; CORRELATED MOLECULAR CALCULATIONS;
   GAUSSIAN-BASIS SETS; GENERALIZED GRADIENT APPROXIMATION;
   TRANSITION-METAL-COMPLEXES; NONCOVALENT INTERACTIONS; THERMOCHEMICAL
   KINETICS; EXACT-EXCHANGE; ADJUSTABLE-PARAMETERS; CORRELATION-ENERGY
AB A series of different density functional theory (DFT) methodologies (24 functionals) in conjunction with a variety of six different basis sets (BSs) was employed to investigate the relative stabilities in the oxygenated isomers of diiron complexes that mimic the active site of [FeFe]-hydrogenase: (mu-pdt)[Fe(CO)(2)L][Fe(CO)(2)L'] (pdt = propane-1,3-dithiolate; L = L' = CO (1); L = PPh3, L' = CO (2); L = PMe3, L' = CO (3); L = L' = PMe3 (4). Although the enzyme may have a variety of possible sites for oxygenation, the model complexes would necessarily be oxygenated at either the diiron bridging site (mu-O) or at a sulfur (SO). Previous DFT studies with both B3LYP and TPSS functionals predicted a more stable mu-O isomer, whereas only the SO isomer was observed experimentally (J. Am. Chem. Soc. 2009, 131, 8296-8307). Here, further calculations reveal that the relative stabilities of the SO and mu-O isomers are extremely sensitive to the choice of the functional, moderately sensitive to the S basis set, but not to the Fe basis set. The relative free energies [Gsolv(mu-O) - Gsolv(SO)] range from +10 to -60 kcal/mol, a range much larger than what would have been expected on the basis of the previous DFT results. Benchmarking of these results against coupled cluster with single and double excitation calculations, which predict that the SO isomer is favored, shows that the best performing functionals are BP86 and PBE0, while B97-D, M05, and SVWN overestimate and B2PLYP, BH&HLYP, BMK, M06-HF, and M06-2X underestimate the energy differences. Most of the variation occurs with the mu-O isomer and appears to be associated with a functionals ability to predict the strength of the Fe-Fe bond in the reactant. With respect to the S basis set, it appears that the S-O bond is sensitive to the nature of the d polarization functions available on the S atom. The S seems to need a d function more diffuse than the d orbital optimized to provide polarization for the S atom alone; that is, S seems to need a d orbital that has strong overlap with the O atoms valence 2p. Other basis functions and the relative position of the PR3 (R = Ph and Me) substituent groups have smaller influences on the free energy differences.
C1 [Liu, Caiping; Liu, Tianbiao; Hall, Michael B.] Texas A&M Univ, Dept Chem, College Stn, TX 77843 USA.
   [Liu, Caiping] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China.
   [Liu, Tianbiao] Pacific NW Natl Lab, Energy Proc & Mat Div, Richland, WA 99352 USA.
RP Hall, MB (reprint author), Texas A&M Univ, Dept Chem, College Stn, TX 77843 USA.
EM mbhall@tamu.edu
FU National Science Foundation [CHE-0910552, CHE-1300787]; Welch Foundation
   [A-0648]
FX We acknowledge the financial support of the National Science Foundation
   (CHE-0910552 and CHE-1300787) and The Welch Foundation (A-0648). We
   acknowledge a grant of computer time from Texas A&M University's
   Supercomputer Facility. We thank one of the referees for confirming that
   there is no singlet/high-spin instability.
NR 85
TC 3
Z9 3
U1 4
U2 30
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1549-9618
EI 1549-9626
J9 J CHEM THEORY COMPUT
JI J. Chem. Theory Comput.
PD JAN
PY 2015
VL 11
IS 1
BP 205
EP 214
DI 10.1021/ct500594z
PG 10
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA AZ2TO
UT WOS:000348085400023
PM 26574218
ER

PT J
AU Haxton, TK
   Mannige, RV
   Zuckermann, RN
   Whitelam, S
AF Haxton, Thomas K.
   Mannige, Ranjan V.
   Zuckermann, Ronald N.
   Whitelam, Stephen
TI Modeling Sequence-Specific Polymers Using Anisotropic Coarse-Grained
   Sites Allows Quantitative Comparison with Experiment
SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION
LA English
DT Article
ID MOLECULAR-DYNAMICS SIMULATIONS; FORCE-FIELD; MULTISCALE SIMULATIONS;
   BIOMOLECULAR SYSTEMS; COMPUTER-SIMULATION; PEPTOID NANOSHEETS; SOFT
   NANOPARTICLES; PERSISTENCE LENGTH; AQUEOUS-SOLUTION; SOLVENT WATER
AB Certain sequences of peptoid polymers (synthetic analogs of peptides) assemble into bilayer nanosheets via a nonequilibrium assembly pathway of adsorption, compression, and collapse at an airwater interface. As with other large-scale dynamic processes in biology and materials science, understanding the details of this supramolecular assembly process requires a modeling approach that captures behavior on a wide range of length and time scales, from those on which individual side chains fluctuate to those on which assemblies of polymers evolve. Here, we demonstrate that a new coarse-grained modeling approach is accurate and computationally efficient enough to do so. Our approach uses only a minimal number of coarse-grained sites but retains independently fluctuating orientational degrees of freedom for each site. These orientational degrees of freedom allow us to accurately parametrize both bonded and nonbonded interactions and to generate all-atom configurations with sufficient accuracy to perform atomic scattering calculations and to interface with all-atom simulations. We have used this approach to reproduce all available experimental X-ray scattering data (for stacked nanosheets and for peptoids adsorbed at airwater interfaces and in solution), in order to resolve the microscopic, real-space structures responsible for these Fourier-space features. By interfacing with all-atom simulations, we have also laid the foundation for future multiscale simulations of sequence-specific polymers that communicate in both directions across scales.
C1 [Haxton, Thomas K.; Mannige, Ranjan V.; Zuckermann, Ronald N.; Whitelam, Stephen] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
RP Haxton, TK (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
EM tkhaxton@lbl.gov; swhitelam@lbl.gov
RI Foundry, Molecular/G-9968-2014
FU Defense Threat Reduction Agency [IACRO-B1144571]; Office of Science,
   Office of Basic Energy Sciences, of the U.S. Department of Energy
   [DE-AC02-05CH11231]
FX This project was funded by the Defense Threat Reduction Agency under
   Contract No. IACRO-B1144571. Work at the Molecular Foundry and the
   National Energy Research Scientific Computing Center 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 115
TC 6
Z9 6
U1 6
U2 29
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1549-9618
EI 1549-9626
J9 J CHEM THEORY COMPUT
JI J. Chem. Theory Comput.
PD JAN
PY 2015
VL 11
IS 1
BP 303
EP 315
DI 10.1021/ct5010559
PG 13
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA AZ2TO
UT WOS:000348085400033
PM 26574228
ER

PT J
AU Madhavacheril, MS
   McDonald, P
   Sehgal, N
   Slosar, A
AF Madhavacheril, Mathew S.
   McDonald, Patrick
   Sehgal, Neelima
   Slosar, Anze
TI Building unbiased estimators from non-Gaussian likelihoods with
   application to shear estimation
SO JOURNAL OF COSMOLOGY AND ASTROPARTICLE PHYSICS
LA English
DT Article
DE gravitational lensing; weak gravitational lensing
ID POWER SPECTRUM
AB We develop a general framework for generating estimators of a given quantity which are unbiased to a given order in the difference between the true value of the underlying quantity and the fiducial position in theory space around which we expand the likelihood. We apply this formalism to rederive the optimal quadratic estimator and show how the replacement of the second derivative matrix with the Fisher matrix is a generic way of creating an unbiased estimator (assuming choice of the fiducial model is independent of data). Next we apply the approach to estimation of shear lensing, closely following the work of Bernstein and Armstrong (2014). Our first order estimator reduces to their estimator in the limit of zero shear, but it also naturally allows for the case of non-constant shear and the easy calculation of correlation functions or power spectra using standard methods. Both our first-order estimator and Bernstein and Armstrong's estimator exhibit a bias which is quadratic in true shear. Our third-order estimator is, at least in the realm of the toy problem of Bernstein and Armstrong, unbiased to 0.1% in relative shear errors Delta g/g for shears up to vertical bar g vertical bar = 0.2.
C1 [Madhavacheril, Mathew S.; Sehgal, Neelima] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11794 USA.
   [McDonald, Patrick] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
   [Slosar, Anze] Brookhaven Natl Lab, Upton, NY 11375 USA.
RP Madhavacheril, MS (reprint author), SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11794 USA.
EM mathew.madhavacheril@stonybrook.edu; pvmcdonald@lbl.gov;
   neelima.sehgal@stonybrook.edu; anze@bnl.gov
OI Madhavacheril, Mathew/0000-0001-6740-5350; Slosar,
   Anze/0000-0002-8713-3695; McDonald, Patrick/0000-0001-8346-8394
FU SBU-BNL Research Initiatives Seed Grant [37298, 1111593]; DOE Early
   Career award
FX The authors thank Gary Bernstein and Erin Sheldon for useful
   conversations. M.M. is supported by an SBU-BNL Research Initiatives Seed
   Grant: Award Number 37298, Project Number 1111593. AS is supported by
   the DOE Early Career award.
NR 10
TC 1
Z9 1
U1 0
U2 1
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 1475-7516
J9 J COSMOL ASTROPART P
JI J. Cosmol. Astropart. Phys.
PD JAN
PY 2015
IS 1
AR 022
DI 10.1088/1475-7516/2015/01/022
PG 14
WC Astronomy & Astrophysics; Physics, Particles & Fields
SC Astronomy & Astrophysics; Physics
GA CA9YZ
UT WOS:000349283000022
ER

PT J
AU Caplins, BW
   Suich, DE
   Shearer, AJ
   Harris, CB
AF Caplins, Benjamin W.
   Suich, David E.
   Shearer, Alex J.
   Harris, Charles B.
TI Quantum beats at the metal/organic interface
SO JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
LA English
DT Article
DE Two-photon photoemission; Image-potential states; Quantum beat; Surface
   potential; Electron dynamics
ID IMAGE-POTENTIAL STATES; RESOLVED 2-PHOTON PHOTOEMISSION; HARVESTING
   SINGLET FISSION; MOLECULE-METAL INTERFACES; SOLAR-ENERGY CONVERSION;
   LEVEL ALIGNMENT; FEMTOSECOND DYNAMICS; EXCITON DISSOCIATION;
   ELECTRONIC-STRUCTURE; UNOCCUPIED STATES
AB Time resolved two-photon photoemission (TPPE) is used to probe the unoccupied electronic structure of monolayer films of dicarbonitrile-quaterphenyl (NC-Ph-4-CN) on Ag(1 1 1) and cobalt phthalocyanine (CoPc) on Ag(1 00). For both samples, photoelectron spectra show a well-formed series of electronic states near the vacuum level. These are assigned as the I <= n <= 4 image-potential states (IPS's) based on the scaling of their binding energies and lifetimes. Time domain measurements at energies near the vacuum level exhibit intensity oscillations (quantum beats) which are due to excitation of an electronic wave packet of the n >= 4 IPS's. The wave packets remain coherent until population decay renders them unobservable. These measurements clearly demonstrate that the classical image-potential state structure is retained to high order (n similar to 6) in the presence of aromatic organic adlayers. This represents the first definitive observation via TPPE of quantum beats of electronic origin at the metal/organic interface. (C) 2014 Elsevier B.V. All rights reserved.
C1 [Caplins, Benjamin W.; Suich, David E.; Shearer, Alex J.; Harris, Charles B.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
   [Caplins, Benjamin W.; Suich, David E.; Shearer, Alex J.; Harris, Charles B.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
RP Harris, CB (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
EM cbharris@berkeley.edu
FU Director, Office of Science, Office of Basic Energy Sciences, Chemical
   Sciences Division of the U.S. Department of Energy [DE-AC02-05CH11231]
FX This research was supported by the Director, Office of Science, Office
   of Basic Energy Sciences, Chemical Sciences Division of the U.S.
   Department of Energy, under Contract No. DE-AC02-05CH11231.
NR 74
TC 3
Z9 3
U1 9
U2 52
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0368-2048
EI 1873-2526
J9 J ELECTRON SPECTROSC
JI J. Electron Spectrosc. Relat. Phenom.
PD JAN
PY 2015
VL 198
BP 20
EP 25
DI 10.1016/j.elspec.2014.11.006
PG 6
WC Spectroscopy
SC Spectroscopy
GA CA4PY
UT WOS:000348888300004
ER

PT J
AU Lograsso, BK
AF Lograsso, Barbara K.
TI Physical Matching of Metals: Grain Orientation Association at Fracture
   Edge
SO JOURNAL OF FORENSIC SCIENCES
LA English
DT Article
DE forensic science; physical match; metal; fracture; metallurgy; materials
ID ELECTRON BACKSCATTER DIFFRACTION; MEASURED CRYSTAL ORIENTATIONS;
   STATISTICS; SCIENCE
AB The objective of this study was to examine whether surface crystal orientation can be used to associate or differentiate metal fracture fragments. The orientations of individual crystals and crystals across the fracture plane were measured on polished steel and iron alloy surfaces using Electron Backscattered Diffraction/ Orientation Imaging Microscopy (EBSD/OIM). This investigation examined crystallographic characteristics within a metal. This study showed that for transgranular fracture, it is feasible that pieces of grains could be associated across the fracture surface with the difference in orientation between grains (misorientation) along a length sequence of grain orientations on one side of the fracture surface to associate the other side of a fracture surface. Regarding pair comparisons of crystals on fracture surfaces, it was estimated that the probability for an ordered sequence of six distinct oriented grains along a fracture surface to occur again is about 1 in 4.82 (10)(30) or 2.07 (10)(-31).
C1 Ames Lab, Midwest Forens Resource Ctr, Ames, IA 50011 USA.
RP Lograsso, BK (reprint author), Ames Lab, Midwest Forens Resource Ctr, 127 Spedding Hall, Ames, IA 50011 USA.
EM bkl@ameslab.gov
FU U.S. Department of Justice, National Institute of Justice through
   Midwest Forensics Resource Center at The Ames Laboratory [2002-LP-R-083,
   2009-D1-BX-K206]; U.S. Department of Energy by Iowa State University
   [DE-ACO2-07CHI 1 358]
FX Funded by the U.S. Department of Justice, National Institute of Justice,
   through the Midwest Forensics Resource Center at The Ames Laboratory,
   under Interagency Agreement number 2002-LP-R-083 and 2009-D1-BX-K206.
   The Ames Laboratory is operated for the U.S. Department of Energy by
   Iowa State University, under contract No. DE-ACO2-07CHI 1 358.
   Preliminary data was presented at the Midwest Forensics Resource Center
   Annual Meeting, April 26, 2007, in Madison, WI.
NR 31
TC 0
Z9 0
U1 0
U2 0
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0022-1198
EI 1556-4029
J9 J FORENSIC SCI
JI J. Forensic Sci.
PD JAN
PY 2015
VL 60
SU 1
BP S66
EP S75
DI 10.1111/1556-4029.12607
PG 10
WC Medicine, Legal
SC Legal Medicine
GA AZ9YC
UT WOS:000348569500008
PM 25619870
ER

PT J
AU Chen, Y
   Leach, FE
   Kaiser, NK
   Dang, XB
   Ibrahim, YM
   Norheim, RV
   Anderson, GA
   Smith, RD
   Marshall, AG
AF Chen, Yu
   Leach, Franklin E., III
   Kaiser, Nathan K.
   Dang, Xibei
   Ibrahim, Yehia M.
   Norheim, Randolph V.
   Anderson, Gordon A.
   Smith, Richard D.
   Marshall, Alan G.
TI Improved ion optics for introduction of ions into a 9.4-T Fourier
   transform ion cyclotron resonance mass spectrometer
SO JOURNAL OF MASS SPECTROMETRY
LA English
DT Article
DE FT MS; ICR; quadrupole ion guide; ion funnel; mass selection
ID ELECTRON-CAPTURE DISSOCIATION; FUNNEL INTERFACE; RESOLUTION;
   SENSITIVITY; IMPLEMENTATION; ACCUMULATION; EXCITATION; PROTEIN
AB Enhancements to the ion source and transfer optics of our 9.4T Fourier transform ion cyclotron resonance (ICR) mass spectrometer have resulted in improved ion transmission efficiency for more sensitive mass measurement of complex mixtures at the MS and MS/MS levels. The tube lens/skimmer has been replaced by a dual ion funnel and the following octopole by a quadrupole for reduced ion cloud radial expansion before transmission into a mass-selective quadrupole. The number of ions that reach the ICR cell is increased by an order of magnitude for the funnel/quadrupole relative to the tube lens/skimmer/octopole. Copyright (c) 2015 John Wiley & Sons, Ltd.
C1 [Chen, Yu; Kaiser, Nathan K.; Marshall, Alan G.] Florida State Univ, Natl High Magnet Field Lab, Ion Cyclotron Resonance Program, Tallahassee, FL 32310 USA.
   [Leach, Franklin E., III; Ibrahim, Yehia M.; Norheim, Randolph V.; Anderson, Gordon A.; Smith, Richard D.] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Dang, Xibei; Marshall, Alan G.] Florida State Univ, Dept Chem & Biochem, Tallahassee, FL 32306 USA.
RP Marshall, AG (reprint author), Florida State Univ, Natl High Magnet Field Lab, Ion Cyclotron Resonance Program, 1800 East Paul Dirac Dr, Tallahassee, FL 32310 USA.
EM marshall@magnet.fsu.edu
RI Smith, Richard/J-3664-2012
OI Smith, Richard/0000-0002-2381-2349
FU National Science Foundation; NSF Division of Materials Research
   [DMR-11-57490]; NSF [CHE-1019193]; State of Florida; NIH [P41 GM103493];
   DOE [DE-AC05-76RL0 1830]
FX We thank Daniel McIntosh for manufacture of all ion funnel components
   and Christopher L. Hendrickson, John P. Quinn, Gregory T. Blakney, Tong
   Oxford, Chen and Steven C. Beu for helpful discussions. This work was
   supported by the National Science Foundation, NSF Division of Materials
   Research through DMR-11-57490, NSF CHE-1019193, the State of Florida,
   and (to R.D.S.) NIH P41 GM103493. The ion funnels were designed and
   assembled in the W. R. Wiley Environmental Molecular Sciences
   Laboratory, a Department of Energy (DOE) national scientific user
   facility at the PNNL. PNNL is operated by Battelle for the DOE under
   contract DE-AC05-76RL0 1830.
NR 29
TC 3
Z9 3
U1 3
U2 23
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1076-5174
EI 1096-9888
J9 J MASS SPECTROM
JI J. Mass Spectrom.
PD JAN
PY 2015
VL 50
IS 1
BP 280
EP 284
DI 10.1002/jms.3523
PG 5
WC Biochemical Research Methods; Chemistry, Analytical; Spectroscopy
SC Biochemistry & Molecular Biology; Chemistry; Spectroscopy
GA CA2EN
UT WOS:000348721800038
PM 25601704
ER

PT J
AU Johnston, R
   Rogelj, S
   Harper, JC
   Tartis, M
AF Johnston, Robert
   Rogelj, Snezna
   Harper, Jason C.
   Tartis, Michaelann
TI Sol-Generating Chemical Vapor into Liquid (SG-CViL) deposition - a
   facile method for encapsulation of diverse cell types in silica matrices
SO JOURNAL OF MATERIALS CHEMISTRY B
LA English
DT Article
ID LONG-TERM VIABILITY; MAP KINASE PATHWAY; SACCHAROMYCES-CEREVISIAE; GEL
   ENCAPSULATION; MAMMALIAN-CELLS; GENE-EXPRESSION; NANOPARTICLES;
   FLUORESCENT; IDENTIFICATION; SILICIFICATION
AB In nature, cells perform a variety of complex functions such as sensing, catalysis, and energy conversion which hold great potential for biotechnological device construction. However, cellular sensitivity to ex vivo environments necessitates development of bio-nano interfaces which allow integration of cells into devices and maintain their desired functionality. In order to develop such an interface, the use of a novel Sol-Generating Chemical Vapor into Liquid (SG-CViL) deposition process for whole cell encapsulation in silica was explored. In SG-CViL, the high vapor pressure of tetramethyl orthosilicate (TMOS) is utilized to deliver silica into an aqueous medium, creating a silica sol. Cells are then mixed with the resulting silica sol, facilitating encapsulation of cells in silica while minimizing cell contact with the cytotoxic products of silica generating reactions (i.e. methanol), and reduce exposure of cells to compressive stresses induced from silica condensation reactions. Using SG-CVIL, Saccharomyces cerevisiae (S. cerevisiae) engineered with an inducible beta galactosidase system were encapsulated in silica solids and remained both viable and responsive 29 days post encapsulation. By tuning SG-CViL parameters, thin layer silica deposition on mammalian HeLa and U87 human cancer cells was also achieved. The ability to encapsulate various cell types in either a multi cell (S. cerevisiae) or a thin layer (HeLa and U87 cells) fashion shows the promise of SG-CViL as an encapsulation strategy for generating cell-silica constructs with diverse functions for incorporation into devices for sensing, bioelectronics, biocatalysis, and biofuel applications.
C1 [Johnston, Robert; Tartis, Michaelann] New Mexico Inst Min & Technol, Dept Mat Engn, Socorro, NM 87801 USA.
   [Rogelj, Snezna] New Mexico Inst Min & Technol, Dept Biol, Socorro, NM 87801 USA.
   [Harper, Jason C.] Sandia Natl Labs, Bioenergy & Biodef Technol Dept, Albuquerque, NM 87185 USA.
   [Tartis, Michaelann] New Mexico Inst Min & Technol, Dept Chem Engn, Socorro, NM 87801 USA.
RP Tartis, M (reprint author), New Mexico Inst Min & Technol, Dept Mat Engn, Socorro, NM 87801 USA.
EM jcharpe@sandia.gov; mstartis@nmt.edu
FU Sandia Lab Directed Research and Development (LDRD) Program (Campus
   Executive Program) [151375]; National Center for Research Resources
   [5P20RR016480-12]; National Institute of General Medical Sciences from
   the National Institutes of Health (NIH) [8 P20 GM103451-12]; U.S.
   Department of Energy's National Nuclear Security Administration
   [DE-AC04-94AL85000]
FX The authors wish to thank Jim Dover and Mark Johnston (University of
   Colorado) for the YM 2061 yeast strain, Gary Chandler for help in SEM
   sample preparation and analysis, and Lillya Frolova and Cody Champion
   for assistance in synthesizing APTEOS-FITC. This project was supported
   by grants from the Sandia Lab Directed Research and Development (LDRD)
   Program (Campus Executive Program, 151375), the National Center for
   Research Resources (5P20RR016480-12), and the National Institute of
   General Medical Sciences (8 P20 GM103451-12) from the National
   Institutes of Health (NIH). 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 48
TC 0
Z9 0
U1 0
U2 11
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 2050-750X
EI 2050-7518
J9 J MATER CHEM B
JI J. Mat. Chem. B
PY 2015
VL 3
IS 6
BP 1032
EP 1041
DI 10.1039/c4tb01349b
PG 10
WC Materials Science, Biomaterials
SC Materials Science
GA CA8DM
UT WOS:000349146700011
PM 25688296
ER

PT J
AU Ferrara, F
   Kim, CY
   Naranjo, LA
   Bradbury, ARM
AF Ferrara, Fortunato
   Kim, Chang-Yub
   Naranjo, Leslie A.
   Bradbury, Andrew R. M.
TI Large scale production of phage antibody libraries using a bioreactor
SO MABS
LA English
DT Article
DE antibody phage library production; bioreactor; phage display; scFv;
   single chain Fv; VH; Variable Heavy; VL; Variable Light; g3p; gene 3
   protein; tTG2; tissue transglutaminase 2
ID HIGH-THROUGHPUT GENERATION; BY-PASSING IMMUNIZATION; IN-VITRO SELECTION;
   SINGLE-CHAIN FV; AFFINITY MATURATION; PROTEIN; DISPLAY; DIVERSITY;
   REPERTOIRE; ANTIGENS
AB One of the limitations of the use of phage antibody libraries in high throughput selections is the production of sufficient phage antibody library at the appropriate quality. Here, we successfully adapt a bioreactor-based protocol for the production of phage peptide libraries to the production of phage antibody libraries. The titers obtained in the stirred-tank bioreactor are 4 to 5times higher than in a standard shake flask procedure, and the quality of the phage antibody library produced is indistinguishable to that produced using standard procedures as assessed by Western blotting and functional selections. Availability of this protocol will facilitate the use of phage antibody libraries in high-throughput scale selections.
C1 [Ferrara, Fortunato] New Mexico Consortium, Los Alamos, NM 87544 USA.
   [Kim, Chang-Yub; Naranjo, Leslie A.; Bradbury, Andrew R. M.] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM USA.
RP Ferrara, F (reprint author), New Mexico Consortium, Los Alamos, NM 87544 USA.
EM ferrara@lanl.gov
OI Kim, Chang-Yub/0000-0001-9353-5909; Bradbury, Andrew/0000-0002-5567-8172
FU Los Alamos National Laboratory; New Mexico Consortium through a NIH U54
   Grant "Technology Development for New Affinity Reagents Against the
   Human Proteome (U54) RFA-RM-10-018" [1-U54-DK093500-01]
FX This work was supported by Los Alamos National Laboratory and New Mexico
   Consortium through a NIH U54 Grant "Technology Development for New
   Affinity Reagents Against the Human Proteome (U54) RFA-RM-10-018," grant
   number 1-U54-DK093500-01.
NR 36
TC 1
Z9 1
U1 1
U2 5
PU LANDES BIOSCIENCE
PI AUSTIN
PA 1806 RIO GRANDE ST, AUSTIN, TX 78702 USA
SN 1942-0862
EI 1942-0870
J9 MABS-AUSTIN
JI mAbs
PD JAN-FEB
PY 2015
VL 7
IS 1
BP 26
EP 31
DI 10.4161/19420862.2015.989034
PG 6
WC Medicine, Research & Experimental
SC Research & Experimental Medicine
GA AZ8KC
UT WOS:000348463300004
PM 25524379
ER

PT J
AU Ferrara, F
   D'Angelo, S
   Gaiotto, T
   Naranjo, L
   Tian, HZ
   Graslund, S
   Dobrovetsky, E
   Hraber, P
   Lund-Johansen, F
   Saragozza, S
   Sblattero, D
   Kiss, C
   Bradbury, ARM
AF Ferrara, Fortunato
   D'Angelo, Sara
   Gaiotto, Tiziano
   Naranjo, Leslie
   Tian, Hongzhao
   Graeslund, Susanne
   Dobrovetsky, Elena
   Hraber, Peter
   Lund-Johansen, Fridtjof
   Saragozza, Silvia
   Sblattero, Daniele
   Kiss, Csaba
   Bradbury, Andrew R. M.
TI Recombinant renewable polyclonal antibodies
SO MABS
LA English
DT Article
DE polyclonal recombinant antibodies; yeast display; phage display;
   antibody validation; CTBP; C-terminal binding protein; ELISA; enzyme
   linked immunosorbant assay; HCDR3; Heavy chain complementarity
   determining region 3; HPA; Human Protein Atlas; scFv; single chain Fv;
   PrESTs; Protein epitope signature tag; rrpAbs; recombinant renewable
   polyclonal antibodies; SDS-PAGE; sodium dodecyl sulfate polyacrylamide
   gel electrophoresis; TEV; tobacco etch virus
ID SINGLE-CHAIN ANTIBODIES; COMMERCIAL ANTIBODIES; MAXIMUM-LIKELIHOOD;
   LIBRARIES; PROTEINS; AFFINITY; PHYLOGENIES; ACTIVATION; EXPRESSION;
   GENERATION
AB Only a small fraction of the antibodies in a traditional polyclonal antibody mixture recognize the target of interest, frequently resulting in undesirable polyreactivity. Here, we show that high-quality recombinant polyclonals, in which hundreds of different antibodies are all directed toward a target of interest, can be easily generated in vitro by combining phage and yeast display. We show that, unlike traditional polyclonals, which are limited resources, recombinant polyclonal antibodies can be amplified over one hundred million-fold without losing representation or functionality. Our protocol was tested on 9 different targets to demonstrate how the strategy allows the selective amplification of antibodies directed toward desirable target specific epitopes, such as those found in one protein but not a closely related one, and the elimination of antibodies recognizing common epitopes, without significant loss of diversity. These recombinant renewable polyclonal antibodies are usable in different assays, and can be generated in high throughput. This approach could potentially be used to develop highly specific recombinant renewable antibodies against all human gene products.
C1 [Ferrara, Fortunato; D'Angelo, Sara; Gaiotto, Tiziano] New Mexico Consortium, Los Alamos, NM USA.
   [Naranjo, Leslie; Tian, Hongzhao; Hraber, Peter; Kiss, Csaba; Bradbury, Andrew R. M.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
   [Graeslund, Susanne; Dobrovetsky, Elena] Univ Toronto, Struct Genom Consortium, Toronto, ON, Canada.
   [Lund-Johansen, Fridtjof] Univ Oslo, Oslo, Norway.
   [Saragozza, Silvia; Sblattero, Daniele] Univ Piemonte Orientale, Novara, Italy.
RP Bradbury, ARM (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
EM amb@lanl.gov
OI Bradbury, Andrew/0000-0002-5567-8172; Hraber, Peter/0000-0002-2920-4897;
   Lund-Johansen, Fridtjof/0000-0002-2445-1258
FU National Institutes of Health [5U54DK093500-02]; Canada Foundation for
   Innovation; Eli Lilly Canada; GlaxoSmithKline; Ontario Ministry of
   Economic Development and Innovation; Novartis Research Foundation;
   Pfizer; AbbVie; Bayer; Takeda; Janssen; Boehringer Ingelheim; Wellcome
   Trust
FX This work was supported by the National Institutes of Health
   [5U54DK093500-02 to ARMB]. The Structural Genomics Consortium, a
   registered charity (number 1097737) receives funds from the Canada
   Foundation for Innovation, Eli Lilly Canada, GlaxoSmithKline, the
   Ontario Ministry of Economic Development and Innovation, the Novartis
   Research Foundation, Pfizer, AbbVie, Bayer, Takeda, Janssen, Boehringer
   Ingelheim and the Wellcome Trust.
NR 40
TC 7
Z9 7
U1 0
U2 7
PU LANDES BIOSCIENCE
PI AUSTIN
PA 1806 RIO GRANDE ST, AUSTIN, TX 78702 USA
SN 1942-0862
EI 1942-0870
J9 MABS-AUSTIN
JI mAbs
PD JAN-FEB
PY 2015
VL 7
IS 1
BP 32
EP 41
DI 10.4161/19420862.2015.989047
PG 10
WC Medicine, Research & Experimental
SC Research & Experimental Medicine
GA AZ8KC
UT WOS:000348463300005
PM 25530082
ER

PT J
AU Pint, BA
   Unocic, KA
   Terrani, KA
AF Pint, B. A.
   Unocic, K. A.
   Terrani, K. A.
TI Effect of steam on high temperature oxidation behaviour of
   alumina-forming alloys
SO MATERIALS AT HIGH TEMPERATURES
LA English
DT Article
DE FeCrAl; NiAl; Al2O3; Steam
ID CLADDING CANDIDATE MATERIALS; WATER-VAPOR; IRON-ALLOYS; FUEL; SCALES;
   ENVIRONMENTS; SEGREGATION
AB Alternative light water reactor fuel cladding materials are being investigated to replace Zircaloy for enhanced accident tolerance, which involves oxidation resistance to steam environments at >= 1200 degrees C for short times. As chromia-forming alloys and Ni-containing alloys are both undesirable for this application, the focus has been on FeCrAl, although NiAl was used to evaluate the effect of steam oxidation at 1600 degrees C for this study. For commercial and model FeCrAlY alloys, a critical Cr-Al composition was identified for 1 bar isothermal steam (100% H2O) oxidation resistance at 1200 degrees C, which differed for exposures in Ar-50% H2O at the same temperature. Alloys with lower Cr and Al contents were not able to form a protective alumina scale under these conditions. To simulate the accident scenario, exposures were also conducted in steam with the temperature rising 5 degrees C min(-1) to 1500 degrees C for the most oxidation resistant alloys. Using thermogravimetry, the maximum use temperature for candidate alloys was determined for different Cr and Al contents. Minor additions such as Y and Ti appeared to be beneficial for oxidation resistance. Similar to prior studies, alumina scales formed in air and in steam appeared to have only subtle differences in microstructure.
C1 [Pint, B. A.; Unocic, K. A.; Terrani, K. A.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Pint, BA (reprint author), Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA.
EM pintba@ornl.gov
RI Pint, Bruce/A-8435-2008
OI Pint, Bruce/0000-0002-9165-3335
FU Department of Energy [DE-AC05-00OR22725]; US Department of Energy's
   Office of Nuclear Energy, Advanced Fuel Campaign of the Fuel Cycle RD
   program
FX This manuscript has been authored by UT-Battelle, LLC, under Contract
   No. DE-AC05-00OR22725 with the US Department of Energy. The United
   States Government retains and the publisher, by accepting the article
   for publication, acknowledges that the United States Government retains
   a non-exclusive, paid-up, irrevocable, world-wide license to publish or
   reproduce the published form of this manuscript, or allow others to do
   so, for United States Government purposes.; The experimental work was
   conducted by M. Howell, A. Willoughby, T. Lowe, H. Longmire, T. Jordan
   and D. Coffey. S. Dryepondt and L. L. Snead provided useful comments on
   the manuscript. This research was funded by the US Department of
   Energy's Office of Nuclear Energy, Advanced Fuel Campaign of the Fuel
   Cycle R&D program.
NR 39
TC 6
Z9 6
U1 3
U2 20
PU MANEY PUBLISHING
PI LEEDS
PA STE 1C, JOSEPHS WELL, HANOVER WALK, LEEDS LS3 1AB, W YORKS, ENGLAND
SN 0960-3409
EI 1878-6413
J9 MATER HIGH TEMP
JI Mater. High Temp.
PD JAN
PY 2015
VL 32
IS 1-2
BP 28
EP 35
DI 10.1179/0960340914Z.00000000058
PG 8
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA CA2BF
UT WOS:000348713300006
ER

PT J
AU Unocic, KA
   Hoelzer, DT
   Pint, BA
AF Unocic, K. A.
   Hoelzer, D. T.
   Pint, B. A.
TI Microstructure and environmental resistance of low Cr ODS FeCrAl
SO MATERIALS AT HIGH TEMPERATURES
LA English
DT Article
DE ODS; FeCrAl; Al2O3; Liquid metal compatibility; Steam oxidation; Oxide
   grain boundary segregation
ID HIGH-TEMPERATURE OXIDATION; ALUMINA SCALE FORMATION; GROWTH MECHANISMS;
   PB-LI; ALLOYS; COMPATIBILITY; SEGREGATION; PERFORMANCE; ADDITIONS;
   BEHAVIOR
AB Three oxide dispersion strengthened (ODS) Fe-12 wt-% Cr-5 wt-% Al (12 at-% Cr-9.7 at-% Al) alloys were mechanically alloyed with different oxide additions: (1) Y2O3, (2) Y2O3+HfO2 and (3) Y2O3+ZrO2. The as extruded microstructure was characterised including the oxide particle composition and size distribution. The 700 degrees C Pb-Li compatibility was evaluated for a fusion energy application and the steam oxidation resistance at 1200 degrees C and higher temperatures was evaluated for a nuclear accident tolerant fuel cladding application. The alloy prepared with only a Y2O3 addition contained some low Al regions and did not perform well, but provided a baseline for comparison. The other alloys contained sufficient Cr and Al to form a protective LiAlO2 surface oxide, which inhibits dissolution in isothermal Pb-Li. Also, a protective alpha-Al2O3 scale formed in steam oxidation at 1200 degrees C, similar to the scale formed in dry air at 1200 degrees C. For the alloy with HfO2, the scale remained protective to 1475 degrees C in steam.
C1 [Unocic, K. A.; Hoelzer, D. T.; Pint, B. A.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
RP Unocic, KA (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
EM unocicka@ornl.gov
RI Pint, Bruce/A-8435-2008; Hoelzer, David/L-1558-2016
OI Pint, Bruce/0000-0002-9165-3335; 
FU US Department of Energy (DOE); Office of Fusion Energy Sciences; Fusion
   Energy Materials Program; US Department of Energy's Office of Nuclear
   Energy; Advanced Fuel Campaign of the Fuel Cycle RD program; Center for
   Nanophase Materials Sciences (CNMS); Scientific User Facilities
   Division, Office of Basic Energy Sciences; US Department of Energy
FX The authors would like to thank D. W. Coffey, M. S. Stephens, M. Howell,
   T. M. Lowe and T. Geer for assistance with the experimental work. J. R.
   Keiser, R. R. Unocic, C. Parish and S. Pawel provided comments and
   suggestions on the results and manuscript. This research was funded by
   US Department of Energy (DOE), Office of Fusion Energy Sciences, Fusion
   Energy Materials Program and the US Department of Energy's Office of
   Nuclear Energy, Advanced Fuel Campaign of the Fuel Cycle R&D program and
   by the Center for Nanophase Materials Sciences (CNMS), which is
   sponsored by the Scientific User Facilities Division, Office of Basic
   Energy Sciences, US Department of Energy.
NR 38
TC 4
Z9 4
U1 3
U2 19
PU MANEY PUBLISHING
PI LEEDS
PA STE 1C, JOSEPHS WELL, HANOVER WALK, LEEDS LS3 1AB, W YORKS, ENGLAND
SN 0960-3409
EI 1878-6413
J9 MATER HIGH TEMP
JI Mater. High Temp.
PD JAN
PY 2015
VL 32
IS 1-2
BP 123
EP 132
DI 10.1179/0960340914Z.00000000088
PG 10
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA CA2BF
UT WOS:000348713300018
ER

PT J
AU Woyke, T
   Jarett, J
AF Woyke, Tanja
   Jarett, Jessica
TI Function-driven single-cell genomics
SO MICROBIAL BIOTECHNOLOGY
LA English
DT Article
C1 [Woyke, Tanja; Jarett, Jessica] DOE Joint Genome Inst, Walnut Creek, CA 94598 USA.
RP Woyke, T (reprint author), DOE Joint Genome Inst, Walnut Creek, CA 94598 USA.
EM twoyke@lbl.gov
FU U.S. Department of Energy Joint Genome Institute, a DOE Office of
   Science User Facility [DE-AC02-05CH11231]
FX The authors are supported by the U.S. Department of Energy Joint Genome
   Institute, a DOE Office of Science User Facility, under Contract No.
   DE-AC02-05CH11231.
NR 4
TC 3
Z9 3
U1 2
U2 8
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1751-7907
EI 1751-7915
J9 MICROB BIOTECHNOL
JI Microb. Biotechnol.
PD JAN
PY 2015
VL 8
IS 1
BP 38
EP 39
DI 10.1111/1751-7915.12247
PG 2
WC Biotechnology & Applied Microbiology; Microbiology
SC Biotechnology & Applied Microbiology; Microbiology
GA CA6NU
UT WOS:000349032300016
PM 25627845
ER

PT J
AU Pan, YC
   Sullivan, M
   Maguire, K
   Gal-Yam, A
   Hook, IM
   Howell, DA
   Nugent, PE
   Mazzali, PA
AF Pan, Y. -C.
   Sullivan, M.
   Maguire, K.
   Gal-Yam, A.
   Hook, I. M.
   Howell, D. A.
   Nugent, P. E.
   Mazzali, P. A.
TI Type Ia supernova spectral features in the context of their host galaxy
   properties
SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
LA English
DT Article
DE circumstellar matter; supernovae: general; distance scale
ID HIGH-VELOCITY FEATURES; DIGITAL SKY SURVEY; MASS-METALLICITY RELATION;
   HUBBLE-SPACE-TELESCOPE; STAR-FORMING GALAXIES; SDSS-II; CIRCUMSTELLAR
   INTERACTION; COSMOLOGICAL CONSTRAINTS; RESOLUTION SPECTROGRAPH;
   SPECTROSCOPIC DIVERSITY
AB We analyse spectroscopic measurements of 122 Type Ia supernovae (SNe Ia) with z < 0.09 discovered by the Palomar Transient Factory, focusing on the properties of the Si II lambda 6355 and Ca II 'near-infrared triplet' absorptions. We examine the velocities of the photospheric Si II lambda 6355, and the velocities and strengths of the photospheric and high-velocity Ca II, in the context of the stellar mass (M-stellar) and star formation rate (SFR) of the SN host galaxies, as well as the position of the SN within its host. We find that SNe Ia with faster Si II lambda 6355 tend to explode in more massive galaxies, with the highest velocity events only occurring in galaxies with M-stellar > 3 x 10(9) M-circle dot. We also find some evidence that these highest velocity SNe Ia explode in the inner regions of their host galaxies, similar to the study of Wang et al., although the trend is not as significant in our data. We show that these trends are consistent with some SN Ia spectral models, if the host galaxy stellar mass is interpreted as a proxy for host galaxy metallicity. We study the strength of the high-velocity component of the Ca II near-IR absorption, and show that SNe Ia with stronger high-velocity components relative to photospheric components are hosted by galaxies with low M-stellar, blue colour, and a high sSFR. Such SNe are therefore likely to arise from the youngest progenitor systems. This argues against a pure orientation effect being responsible for high-velocity features in SN Ia spectra and, when combined with other studies, is consistent with a scenario where high-velocity features are related to an interaction between the SN ejecta and circumstellar medium local to the SN.
C1 [Pan, Y. -C.; Hook, I. M.] Univ Oxford, Dept Phys Astrophys, DWB, Oxford OX1 3RH, England.
   [Pan, Y. -C.; Sullivan, M.] Univ Southampton, Sch Phys & Astron, Southampton SO17 1BJ, Hants, England.
   [Maguire, K.] ESO, D-85748 Garching, Germany.
   [Gal-Yam, A.] Weizmann Inst Sci, Dept Particle Phys & Astrophys, IL-76100 Rehovot, Israel.
   [Hook, I. M.] INAF Osservatorio Astron Roma, I-00040 Rome, Italy.
   [Howell, D. A.] Las Cumbres Observ Global Telescope Network, Goleta, CA 93117 USA.
   [Howell, D. A.] Univ Calif Santa Barbara, Dept Phys, Santa Barbara, CA 93106 USA.
   [Nugent, P. E.] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA.
   [Nugent, P. E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Cosmol Ctr, Berkeley, CA 94720 USA.
   [Mazzali, P. A.] Liverpool John Moores Univ, Res Inst, Liverpool L3 5RF, Merseyside, England.
   [Mazzali, P. A.] INAF Osservatorio Astron, I-35122 Padua, Italy.
   [Mazzali, P. A.] Max Planck Inst Astrophys, D-85748 Garching, Germany.
RP Pan, YC (reprint author), Univ Oxford, Dept Phys Astrophys, DWB, Keble Rd, Oxford OX1 3RH, England.
EM Yen-Chen.Pan@astro.ox.ac.uk
OI Sullivan, Mark/0000-0001-9053-4820; Hook, Isobel/0000-0002-2960-978X
FU Royal Society; EU/FP7-ERC [615929, 307260]; Quantum Universe I-Core
   programme by the Israeli Committee; ISF grant; GIF grant; Minerva grant;
   Kimmel award; ARCHES award; Office of Science of the U.S. Department of
   Energy [DE-AC02-05CH11231]; Gemini programs [GN-2010B-Q-111,
   GS-2010B-Q-82, GN-2011A-Q-82, GN-2011B-Q-108, GN-2012A-Q-91,
   GS-2012A-Q-3, GN-2012B-Q-122, GS-2012B-Q-83, GN-2010A-Q-20,
   GN-2010B-Q-13, GN-2011A-Q-16, GS-2009B-Q-11]; W.M. Keck Foundation;
   European Organisation for Astronomical Research in the Southern
   hemisphere, Chile [084.A-0149, 085.A-0777]
FX MS acknowledges support from the Royal Society and EU/FP7-ERC grant no.
   [615929]. AG-Y is supported by the EU/FP7-ERC grant no. [307260], the
   Quantum Universe I-Core programme by the Israeli Committee for planning
   and funding and the ISF, GIF, Minerva and ISF grants, and Kimmel and
   ARCHES awards. This research used resources of the National Energy
   Research Scientific Computing Center, which is supported by the Office
   of Science of the U.S. Department of Energy under Contract no.
   DE-AC02-05CH11231. Observations obtained with the Samuel Oschin
   Telescope at the Palomar Observatory as part of the PTF project, a
   scientific collaboration between the California Institute of Technology,
   Columbia University, Las Cumbres Observatory, the Lawrence Berkeley
   National Laboratory, the National Energy Research Scientific Computing
   Center, the University of Oxford, and the Weizmann Institute of Science.
   The WHT is operated on the island of La Palma by the Isaac Newton Group
   in the Spanish Observatorio del Roque de los Muchachos of the Instituto
   de Astrofisica de Canarias. Based on observations obtained at the Gemini
   Observatory, which is operated by the Association of Universities for
   Research in Astronomy, Inc., under a cooperative agreement with the NSF
   on behalf of the Gemini partnership: the National Science Foundation
   (United States), the National Research Council (Canada), CONICYT
   (Chile), the Australian Research Council (Australia), Ministerio da
   Ciencia, Tecnologia e Inovacao (Brazil), and Ministerio de Ciencia,
   Tecnologia e Innovacion Productiva (Argentina). Based on Gemini programs
   GN-2010B-Q-111, GS-2010B-Q-82, GN-2011A-Q-82, GN-2011B-Q-108,
   GN-2012A-Q-91, GS-2012A-Q-3, GN-2012B-Q-122, and GS-2012B-Q-83 for the
   host galaxy observations, and GN-2010A-Q-20, GN-2010B-Q-13,
   GN-2011A-Q-16, and GS-2009B-Q-11 for the SN observations. This work
   makes use of observations from the LCOGT network. Some of the data
   presented herein were obtained at the W.M. Keck Observatory, which is
   operated as a scientific partnership among the California Institute of
   Technology, the University of California, and the National Aeronautics
   and Space Administration. The Observatory was made possible by the
   generous financial support of the W.M. Keck Foundation. Based on
   observations collected at the European Organisation for Astronomical
   Research in the Southern hemisphere, Chile, under program IDs 084.A-0149
   and 085.A-0777. Observations obtained with the SuperNova Integral Field
   Spectrograph on the University of Hawaii 2.2-metre telescope as part of
   the Nearby Supernova Factory II project, a scientific collaboration
   between the Centre de Recherche Astronomique de Lyon, Institut de
   Physique Nucl'eaire de Lyon, Laboratoire de Physique Nucl'eaire et des
   Hautes Energies, Lawrence Berkeley National Laboratory, Yale University,
   University of Bonn, Max Planck Institute for Astrophysics, Tsinghua
   Center forAstrophysics, and Centre de Physique des Particules de
   Marseille.
NR 100
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SN 0035-8711
EI 1365-2966
J9 MON NOT R ASTRON SOC
JI Mon. Not. Roy. Astron. Soc.
PD JAN
PY 2015
VL 446
IS 1
BP 354
EP 368
DI 10.1093/mnras/stu2121
PG 15
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA AY3ZP
UT WOS:000347518300025
ER

PT J
AU Guo, H
   Zheng, Z
   Zehavi, I
   Dawson, K
   Skibba, RA
   Tinker, JL
   Weinberg, DH
   White, M
   Schneider, DP
AF Guo, Hong
   Zheng, Zheng
   Zehavi, Idit
   Dawson, Kyle
   Skibba, Ramin A.
   Tinker, Jeremy L.
   Weinberg, David H.
   White, Martin
   Schneider, Donald P.
TI Velocity bias from the small-scale clustering of SDSS-III BOSS galaxies
SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
LA English
DT Article
DE galaxies: distances and redshifts; galaxies: haloes; galaxies:
   statistics; cosmology: observations; cosmology: theory; large-scale
   structure of Universe
ID OSCILLATION SPECTROSCOPIC SURVEY; HALO OCCUPATION DISTRIBUTION; DIGITAL
   SKY SURVEY; REDSHIFT-SPACE DISTORTIONS; DARK-MATTER HALOES; MEAN MASS
   DENSITY; GROWTH-RATE; X-RAY; POWER SPECTRUM; GRAVITATIONAL LENSES
AB We present the measurements and modelling of the projected and redshift-space clustering of CMASS galaxies in the Sloan Digital Sky Survey-III Baryon Oscillation Spectroscopic Survey Data Release 11. For a volume-limited luminous red galaxy sample in the redshift range of 0.48 < z < 0.55, we perform halo occupation distribution modelling of the small- and intermediate-scale (0.1-60 h(-1) Mpc) projected and redshift-space two-point correlation functions, with an accurate model built on high-resolution N-body simulations. To interpret the measured redshift-space distortions, the distribution of galaxy velocities must differ from that of the dark matter inside haloes of similar to 10(13)-10(14) h(-1) M-circle dot, i.e. the data require the existence of galaxy velocity bias. Most notably, central galaxies on average are not at rest with respect to the core of their host haloes, but rather move around it with a 1D velocity dispersion of 0.22(-0.04)(+0.03) times that of the dark matter, implying a spatial offset from the centre at the level of less than or similar to 1 per cent of the halo virial radius. The luminous satellite galaxies move more slowly than the dark matter, with velocities 0.86(-0.03)(+0.08) times those of the dark matter, which suggests that the velocity and spatial distributions of these satellites cannot both be unbiased. The constraints mainly arise from the Fingers-of-God effect at non-linear scales and the smoothing to the Kaiser effect in the translinear regime; the robustness of the results is demonstrated by a variety of tests. We discuss the implications of the existence of galaxy velocity bias for investigations of galaxy formation and cosmology.
C1 [Guo, Hong; Zheng, Zheng; Dawson, Kyle] Univ Utah, Dept Phys & Astron, Salt Lake City, UT 84112 USA.
   [Zehavi, Idit] Case Western Reserve Univ, Dept Astron, Cleveland, OH 44106 USA.
   [Skibba, Ramin A.] Univ Calif San Diego, Ctr Astrophys & Space Sci, San Diego, CA 92093 USA.
   [Tinker, Jeremy L.] NYU, Ctr Cosmol & Particle Phys, New York, NY 10003 USA.
   [Weinberg, David H.] Ohio State Univ, Dept Astron, Columbus, OH 43210 USA.
   [Weinberg, David H.] Ohio State Univ, Ctr Cosmol & Astroparticle Phys, Columbus, OH 43210 USA.
   [White, Martin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
   [White, Martin] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
   [White, Martin] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA.
   [Schneider, Donald P.] Penn State Univ, Dept Astron & Astrophys, University Pk, PA 16802 USA.
   [Schneider, Donald P.] Penn State Univ, Inst Gravitat & Cosmos, University Pk, PA 16802 USA.
RP Guo, H (reprint author), Univ Utah, Dept Phys & Astron, Salt Lake City, UT 84112 USA.
EM hong.guo@utah.edu
RI Guo, Hong/J-5797-2015; White, Martin/I-3880-2015
OI Guo, Hong/0000-0003-4936-8247; White, Martin/0000-0001-9912-5070
FU NSF [AST-1208891]; Center for High Performance Computing at the
   University of Utah; Spanish MultiDark Consolider Project
   [CSD2009-00064]; Leibniz-Institute for Astrophysics Potsdam (AIP)
   [CSD2009-00064]; Alfred P. Sloan Foundation; National Science
   Foundation; US Department of Energy Office of Science; University of
   Arizona; Brazilian Participation Group; Brookhaven National Laboratory;
   University of Cambridge; Carnegie Mellon University; University of
   Florida; French Participation Group; German Participation Group; Harvard
   University; Instituto de Astrofisica de Canarias; Michigan State/Notre
   Dame/JINA Participation Group; Johns Hopkins University; Lawrence
   Berkeley National Laboratory; Max Planck Institute for Astrophysics; Max
   Planck Institute for Extraterrestrial Physics; New Mexico State
   University; New York University; Ohio State University; Pennsylvania
   State University; University of Portsmouth; Princeton University;
   Spanish Participation Group; University of Tokyo; University of Utah;
   Vanderbilt University; University of Virginia; University of Washington;
   Yale University
FX We thank Y. P. Jing, Alexie Leauthaud, Cheng Li, Surhud More, Beth Reid,
   Uros Seljak, and Hee-Jong Seo for helpful discussions. We thank the
   anonymous referee for the helpful comments. We thank Kristin Riebe for
   the help in obtaining the MultiDark Simulations. ZZ was partially
   supported by NSF grant AST-1208891. We gratefully acknowledge the use of
   the High Performance Computing Resource in the Core Facility for
   Advanced Research Computing at Case Western Reserve University, the use
   of computing resources at Shanghai Astronomical Observatory, and the
   support and resources from the Center for High Performance Computing at
   the University of Utah.; The MultiDark Database used in this paper and
   the web application providing online access to it were constructed as
   part of the activities of the German Astrophysical Virtual Observatory
   as result of a collaboration between the Leibniz-Institute for
   Astrophysics Potsdam (AIP) and the Spanish MultiDark Consolider Project
   CSD2009-00064. The Bolshoi and MultiDark simulations were run on the
   NASA's Pleiades supercomputer at the NASA Ames Research Centre. The
   MultiDark-Planck (MDPL) and the BigMD simulation suite have been
   performed in the Supermuc supercomputer at LRZ using time granted by
   PRACE.; Funding for SDSS-III has been provided by the Alfred P. Sloan
   Foundation, the Participating Institutions, the National Science
   Foundation, and the US Department of Energy Office of Science. The
   SDSS-III website is http://www.sdss3.org/.; SDSS-III is managed by the
   Astrophysical Research Consortium for the Participating Institutions of
   the SDSS-III Collaboration including the University of Arizona, the
   Brazilian Participation Group, Brookhaven National Laboratory,
   University of Cambridge, Carnegie Mellon University, University of
   Florida, the French Participation Group, the German Participation Group,
   Harvard University, the Instituto de Astrofisica de Canarias, the
   Michigan State/Notre Dame/JINA Participation Group, Johns Hopkins
   University, Lawrence Berkeley National Laboratory, Max Planck Institute
   for Astrophysics, Max Planck Institute for Extraterrestrial Physics, New
   Mexico State University, New York University, Ohio State University,
   Pennsylvania State University, University of Portsmouth, Princeton
   University, the Spanish Participation Group, University of Tokyo,
   University of Utah, Vanderbilt University, University of Virginia,
   University of Washington, and Yale University.
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PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
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EI 1365-2966
J9 MON NOT R ASTRON SOC
JI Mon. Not. Roy. Astron. Soc.
PD JAN
PY 2015
VL 446
IS 1
BP 578
EP 594
DI 10.1093/mnras/stu2120
PG 17
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA AY3ZP
UT WOS:000347518300039
ER

PT J
AU Watson, DF
   Hearin, AP
   Berlind, AA
   Becker, MR
   Behroozi, PS
   Skibba, RA
   Reyes, R
   Zentner, AR
   van den Bosch, FC
AF Watson, Douglas F.
   Hearin, Andrew P.
   Berlind, Andreas A.
   Becker, Matthew R.
   Behroozi, Peter S.
   Skibba, Ramin A.
   Reyes, Reinabelle
   Zentner, Andrew R.
   van den Bosch, Frank C.
TI Predicting galaxy star formation rates via the co-evolution of galaxies
   and haloes
SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
LA English
DT Article
DE galaxies: evolution; galaxies: haloes; galaxies: star formation;
   cosmology: theory; dark matter
ID DIGITAL SKY SURVEY; DARK-MATTER HALOS; BAND OPTICAL-PROPERTIES; SDSS
   REDSHIFT SURVEY; SIMILAR-TO 1; STELLAR MASS; SATELLITE GALAXIES;
   OCCUPATION DISTRIBUTION; FORMATION HISTORIES; RED SEQUENCE
AB In this paper, we test the age matching hypothesis that the star formation rate (SFR) of a galaxy of fixed stellar mass is determined by its dark matter halo formation history, e.g. more quiescent galaxies reside in older haloes. We present new Sloan Digital Sky Survey measurements of the galaxy two-point correlation function and galaxy-galaxy lensing as a function of stellar mass and SFR, separated into quenched and star-forming galaxy samples to test this simple model. We find that our age matching model is in excellent agreement with these new measurements. We also find that our model is able to predict: (1) the relative SFRs of central and satellite galaxies, (2) the SFR dependence of the radial distribution of satellite galaxy populations within galaxy groups, rich groups, and clusters and their surrounding larger scale environments, and (3) the interesting feature that the satellite quenched fraction as a function of projected radial distance from the central galaxy exhibits an similar to r(-.15) slope, independent of environment. These accurate predictions are intriguing given that we do not explicitly model satellite-specific processes after infall, and that in our model the virial radius does not mark a special transition region in the evolution of a satellite. The success of the model suggests that present-day galaxy SFR is strongly correlated with halo mass assembly history.
C1 [Watson, Douglas F.; Hearin, Andrew P.; Reyes, Reinabelle] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA.
   [Hearin, Andrew P.] Fermilab Natl Accelerator Lab, Fermilab Ctr Particle Astrophys, Batavia, IL 60510 USA.
   [Hearin, Andrew P.] Yale Univ, Yale Ctr Astron & Astrophys, New Haven, CT USA.
   [Berlind, Andreas A.] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA.
   [Becker, Matthew R.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA.
   [Becker, Matthew R.] Kavli Inst Particle Astrophys & Cosmol, Stanford, CA 94309 USA.
   [Becker, Matthew R.] Stanford Univ, Dept Phys, Sch Humanities & Sci, Stanford, CA 94305 USA.
   [Behroozi, Peter S.] Space Telescope Sci Inst, Baltimore, MD 21218 USA.
   [Skibba, Ramin A.] Univ Calif San Diego, Ctr Astrophys & Space Sci, Dept Phys, La Jolla, CA 92093 USA.
   [Zentner, Andrew R.] Univ Pittsburgh, Dept Phys & Astron, Pittsburgh, PA 15260 USA.
   [Zentner, Andrew R.] Pittsburgh Particle Phys Astrophys & Cosmol Ctr P, Pittsburgh, PA USA.
   [van den Bosch, Frank C.] Yale Univ, Dept Astron, New Haven, CT 06511 USA.
RP Watson, DF (reprint author), Univ Chicago, Kavli Inst Cosmol Phys, 5640 South Ellis Ave, Chicago, IL 60637 USA.
EM dfwatson@gmail.com
OI Becker, Matthew/0000-0001-7774-2246
FU National Science Foundation [AST-1202698, PHYS-1066293]; US Department
   of Energy [DE-AC02-07CH11359]; NSF [AST-1055081, AST-1109789]; US
   National Science Foundation [AST 1108802]; University of Pittsburgh;
   Kavli Institute for Cosmological Physics at the University of Chicago
   [NSF PHY-1125897]; Kavli Foundation; Giacconi Fellowship through the
   Space Telescope Science Institute - NASA [NAS5-26555]
FX We would like to thank Andrey Kravtsov for productive discussions and
   the anonymous referee for many insightful recommendations to improve the
   manuscript. We would also like to thank John Fahey for The Great Santa
   Barbara Oil Slick. DFW is supported by the National Science Foundation
   under Award no. AST-1202698. APH supported by the US Department of
   Energy under contract no. DE-AC02-07CH11359. RAS is supported by the NSF
   grant AST-1055081. ARZ is supported by the US National Science
   Foundation through grant AST 1108802 and by the University of
   Pittsburgh. MRB was supported in part by the Kavli Institute for
   Cosmological Physics at the University of Chicago through grant NSF
   PHY-1125897 and an endowment from the Kavli Foundation and its founder
   Fred Kavli. AAB is supported by NSF grant AST-1109789. A portion of this
   work was also supported by the National Science Foundation under grant
   PHYS-1066293 and the hospitality of the Aspen Center for Physics. PSB
   was supported by a Giacconi Fellowship through the Space Telescope
   Science Institute, which is operated by AURA for NASA under contract
   NAS5-26555. This work made extensive use of the NASA Astrophysics Data
   System and the arXiv.org preprint server.
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JI Mon. Not. Roy. Astron. Soc.
PD JAN
PY 2015
VL 446
IS 1
BP 651
EP 662
DI 10.1093/mnras/stu2065
PG 12
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA AY3ZP
UT WOS:000347518300046
ER

PT J
AU Fernandez, R
   Kasen, D
   Metzger, BD
   Quataert, E
AF Fernandez, Rodrigo
   Kasen, Daniel
   Metzger, Brian D.
   Quataert, Eliot
TI Outflows from accretion discs formed in neutron star mergers: effect of
   black hole spin
SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
LA English
DT Article
DE accretion, accretion discs; dense matter; gravitational waves;
   hydrodynamics; neutrinos; nuclear reactions, nucleosynthesis, abundances
ID GAMMA-RAY BURSTS; COMPACT OBJECT MERGERS; RADIOACTIVELY POWERED
   TRANSIENTS; EQUATION-OF-STATE; R-PROCESS; DOMINATED ACCRETION;
   ELECTROMAGNETIC COUNTERPARTS; TORUS EVOLUTION; DRIVEN WINDS; DISKS
AB The accretion disc that forms after a neutron star merger is a source of neutron-rich ejecta. The ejected material contributes to a radioactively powered electromagnetic transient, with properties that depend sensitively on the composition of the outflow. Here, we investigate how the spin of the black hole (BH) remnant influences mass ejection on the thermal and viscous time-scales. We carry out two-dimensional, time-dependent hydrodynamic simulations of merger remnant accretion discs including viscous angular momentum transport and approximate neutrino self-irradiation. The gravity of the spinning BH is included via a pseudo-Newtonian potential. We find that a disc around a spinning BH ejects more mass, up to a factor of several, relative to the non-spinning case. The enhanced mass-loss is due to energy release by accretion occurring deeper in the gravitational potential, raising the disc temperature and hence the rate of viscous heating in regions where neutrino cooling is ineffective. The mean electron fraction of the outflow increases moderately with BH spin due to a highly irradiated (though not neutrino-driven) wind component. While the bulk of the ejecta is still very neutron-rich, thus generating heavy r-process elements, the leading edge of the wind contains a small amount of Lanthanide-free material. This component can give rise to an less than or similar to 1 d blue optical 'bump' in a kilonova light curve, even in the case of prompt BH formation, which may facilitate its detection.
C1 [Fernandez, Rodrigo; Kasen, Daniel] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
   [Fernandez, Rodrigo; Quataert, Eliot] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA.
   [Fernandez, Rodrigo; Quataert, Eliot] Univ Calif Berkeley, Theoret Astrophys Ctr, Berkeley, CA 94720 USA.
   [Kasen, Daniel] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA.
   [Metzger, Brian D.] Columbia Univ, Columbia Astrophys Lab, New York, NY 10027 USA.
RP Fernandez, R (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
EM rafernan@berkeley.edu
FU University of California Office of the President; NSF [AST-1206097,
   AST-1410950]; Department of Energy Office of Nuclear Physics Early
   Career Award; Office of Energy Research, Office of High Energy and
   Nuclear Physics, Divisions of Nuclear Physics of the US Department of
   Energy [DE-AC02-05CH11231]; Alfred P. Sloan Foundation; David and Lucile
   Packard Foundation; Simons Foundation; National Science Foundation
   [PHYS-1066293]; Office of Science of the US Department of Energy
   [DE-AC02-05CH11231]
FX We thank Oliver Just, Thomas Janka, Albino Perego, Stephan Rosswog,
   Sasha Tchekhovskoy, and Francois Foucart for stimulating discussions
   and/or comments on the manuscript. We also thank the referee, Maximilian
   Ruffert, for constructive comments that improved the paper. RF
   acknowledges support from the University of California Office of the
   President, and from NSF grant AST-1206097. DK was supported in part by a
   Department of Energy Office of Nuclear Physics Early Career Award, and
   by the Director, Office of Energy Research, Office of High Energy and
   Nuclear Physics, Divisions of Nuclear Physics, of the US Department of
   Energy under Contract No. DE-AC02-05CH11231. BDM acknowledges support
   from NSF grant AST-1410950 and the Alfred P. Sloan Foundation. EQ was
   supported by NSF grant AST-1206097, the David and Lucile Packard
   Foundation, and a Simons Investigator Award from the Simons Foundation.
   This work was supported in part by National Science Foundation Grant No.
   PHYS-1066293 and the hospitality of the Aspen Center for Physics. The
   software used in this work was in part developed by the DOE NNSA-ASC
   OASCR Flash Center at the University of Chicago. This research used
   resources of the National Energy Research Scientific Computing Center
   (NERSC), which is supported by the Office of Science of the US
   Department of Energy under Contract No. DE-AC02-05CH11231. Computations
   were performed at the Carver cluster.
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SN 0035-8711
EI 1365-2966
J9 MON NOT R ASTRON SOC
JI Mon. Not. Roy. Astron. Soc.
PD JAN
PY 2015
VL 446
IS 1
BP 750
EP 758
DI 10.1093/mnras/stu2112
PG 9
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA AY3ZP
UT WOS:000347518300054
ER

PT J
AU Metzger, BD
   Bauswein, A
   Goriely, S
   Kasen, D
AF Metzger, Brian D.
   Bauswein, Andreas
   Goriely, Stephane
   Kasen, Daniel
TI Neutron-powered precursors of kilonovae
SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
LA English
DT Article
DE gravitation; nuclear reactions, nucleosynthesis, abundances; binaries:
   close; stars: neutron; supernovae: general
ID COMPACT OBJECT MERGERS; EQUATION-OF-STATE; R-PROCESS; ELECTROMAGNETIC
   COUNTERPART; BINARY COALESCENCE; IA SUPERNOVAE; COLLISIONS;
   NUCLEOSYNTHESIS; TRANSIENTS; REMNANTS
AB The merger of binary neutron stars (NSs) ejects a small quantity of neutron-rich matter, the radioactive decay of which powers a day to week long thermal transient known as a kilonova. Most of the ejecta remains sufficiently dense during its expansion that all neutrons are captured into nuclei during the r-process. However, recent general relativistic merger simulations by Bauswein and collaborators show that a small fraction of the ejected mass (a fewper cent, or similar to 10(-4)M(circle dot)) expands sufficiently rapidly for most neutrons to avoid capture. This matter originates from the shocked-heated interface between the merging NSs. Here, we show that the beta-decay of these free neutrons in the outermost ejecta powers a 'precursor' to the main kilonova emission, which peaks on a time-scale of similar to few hours following merger at U-band magnitude similar to 22 (for an assumed distance of 200 Mpc). The high luminosity and blue colours of the neutron precursor render it a potentially important counterpart to the gravitational wave source, that may encode valuable information on the properties of the merging binary (e.g. NS-NS versus NS-black hole) and the NS equation of state. Future work is necessary to assess the robustness of the fast-moving ejecta and the survival of free neutrons in the face of neutrino absorptions, although the precursor properties are robust to a moderate amount of leptonization. Our results provide additional motivation for short latency gravitational wave triggers and rapid follow-up searches with sensitive ground-based telescopes.
C1 [Metzger, Brian D.] Columbia Univ, Columbia Astrophys Lab, New York, NY 10027 USA.
   [Bauswein, Andreas] Aristotle Univ Thessaloniki, Dept Phys, GR-54124 Thessaloniki, Greece.
   [Goriely, Stephane] Univ Libre Bruxelles, Inst Astron & Astrophys, B-1050 Brussels, Belgium.
   [Kasen, Daniel] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA.
   [Kasen, Daniel] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
   [Kasen, Daniel] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA.
RP Metzger, BD (reprint author), Columbia Univ, Columbia Astrophys Lab, 538 W 120th St, New York, NY 10027 USA.
EM bmetzger@phys.columbia.edu
FU NSF [AST-1410950]; Alfred P. Sloan Foundation; University of Washington
   Institute for Nuclear Theory workshop 'The R-Process: Status and
   Challenges'; Curie Intra-European [IEF 331873]; COST Action [MP1304];
   FNRS (Belgium); Department of Energy Office of Nuclear Physics Early
   Career Award; Office of Energy Research, Office of High Energy and
   Nuclear Physics, Divisions of Nuclear Physics, of the US Department of
   Energy [DE-AC02-05CH11231]; NSF Division of Astronomical Sciences
   [AST-1206097]
FX BDM acknowledges helpful conversations with Andrew Cumming, Thomas
   Janka, Oliver Just, Boaz Katz, and in particular Gabriel
   Martinez-Pinedo. BDM gratefully acknowledges support from the NSF grant
   AST-1410950 and the Alfred P. Sloan Foundation. BDM and DK acknowledge
   support from the University of Washington Institute for Nuclear Theory
   workshop 'The R-Process: Status and Challenges', where a portion of this
   work germinated. AB is a Marie Curie Intra-European Fellow within the
   7th European Community Framework Programme (IEF 331873). Partial support
   for AB comes from 'NewCompStar', COST Action MP1304. SG acknowledges
   financial support from FNRS (Belgium). DK was supported by a Department
   of Energy Office of Nuclear Physics Early Career Award, and by the
   Director, Office of Energy Research, Office of High Energy and Nuclear
   Physics, Divisions of Nuclear Physics, of the US Department of Energy
   under Contract No. DE-AC02-05CH11231, and an NSF Division of
   Astronomical Sciences collaborative research grant AST-1206097.
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JI Mon. Not. Roy. Astron. Soc.
PD JAN
PY 2015
VL 446
IS 1
BP 1115
EP 1120
DI 10.1093/mnras/stu2225
PG 6
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA AY3ZP
UT WOS:000347518300084
ER

PT J
AU Lucas, IT
   McLeod, AS
   Syzdek, JS
   Middlemiss, DS
   Grey, CP
   Basov, DN
   Kostecki, R
AF Lucas, I. T.
   McLeod, A. S.
   Syzdek, J. S.
   Middlemiss, D. S.
   Grey, C. P.
   Basov, D. N.
   Kostecki, R.
TI IR Near-Field Spectroscopy and Imaging of Single LixFePO(4)
   Microcrystals
SO NANO LETTERS
LA English
DT Article
DE IR s-SNOM; LiFePO4; phase distribution; Li-ion batteries
ID POSITIVE-ELECTRODE MATERIALS; ELASTIC LIGHT-SCATTERING; ENERGY-LOSS
   SPECTROSCOPY; X-RAY MICROSCOPY; LIFEPO4 NANOPARTICLES; OPTICAL
   MICROSCOPY; SOLID-SOLUTION; LI-INSERTION/EXTRACTION;
   PHASE-TRANSFORMATIONS; NANOSCALE
AB This study demonstrates the unique capability of infrared near-field nanoscopy combined with Fourier transform infrared spectroscopy to map phase distributions in microcrystals of LixFePO4, a positive electrode material for Li-ion batteries. Ex situ nanoscale IR imaging provides direct evidence for the coexistence of LiFePO4 and FePO4 phases in partially delithiated single-crystal microparticles. A quantitative three-dimensional tomographic reconstruction of the phase distribution within a single microcrystal provides new insights into the phase transformation and/or relaxation mechanism, revealing a FePO4 shell surrounding a diamond-shaped LiFePO4 inner core, gradually shrinking in size and vanishing upon delithiation of the crystal. The observed phase propagation pattern supports recent functional models of LiFePO4 operation relating electrochemical performance to material design. This work demonstrates the remarkable potential of near-field optical techniques for the characterization of electrochemical materials and interfaces.
C1 [Lucas, I. T.; Syzdek, J. S.; Kostecki, R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
   [McLeod, A. S.; Basov, D. N.] Univ Calif San Diego, Dept Phys, La Jolla, CA 92093 USA.
   [Middlemiss, D. S.; Grey, C. P.] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England.
   [Grey, C. P.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA.
   [Lucas, I. T.] Univ Paris 06, Sorbonne Univ, LISE, UMR 8235, F-75252 Paris, France.
RP Kostecki, R (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
EM r_kostecki@lbl.gov
RI LUCAS, Ivan /S-5742-2016
OI LUCAS, Ivan /0000-0001-8930-0437
FU Northeastern Center for Chemical Energy Storage, an Energy Frontier
   Research Center - U.S. Department of Energy, Office of Science, Office
   of Basic Energy Sciences [DE-SC0001294]; U.S. Department of Energy,
   Office of Science, Office of Basic Energy Sciences; U.S. Department of
   Energy Office of Science; U.S. Department of Energy, Office of Basic
   Energy Sciences [DE-AC02-98CH10886]
FX This work (LBNL, Stony Brook, University of Cambridge) was supported as
   part of the Northeastern Center for Chemical Energy Storage, an Energy
   Frontier Research Center funded by the U.S. Department of Energy, Office
   of Science, Office of Basic Energy Sciences under Award Number
   DE-SC0001294. Work at UCSD was supported by U.S. Department of Energy,
   Office of Science, Office of Basic Energy Sciences. A.S.M. acknowledges
   support from a U.S. Department of Energy Office of Science Graduate
   Fellowship. We would like to acknowledge the helpful contribution of
   Simon F. Lux with the near-field IR imaging measurements. We thank the
   Center for Functional Nanomaterials, Brookhaven National Laboratory, NY,
   U.S.A., which is supported by the U.S. Department of Energy, Office of
   Basic Energy Sciences, under contract number DE-AC02-98CH10886 for
   access to their computer cluster.
NR 54
TC 12
Z9 12
U1 11
U2 92
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
EI 1530-6992
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2015
VL 15
IS 1
BP 1
EP 7
DI 10.1021/nl5010898
PG 7
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied;
   Physics, Condensed Matter
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA AZ2TW
UT WOS:000348086100001
PM 25375874
ER

PT J
AU Krier, JM
   Michalak, WD
   Cai, XJ
   Carl, L
   Komvopoulos, K
   Somorjai, GA
AF Krier, James M.
   Michalak, William D.
   Cai, Xiaojun
   Carl, Lindsay
   Komvopoulos, Kyriakos
   Somorjai, Gabor A.
TI Sum Frequency Generation Vibrational Spectroscopy of 1,3-Butadiene
   Hydrogenation on 4 nm Pt@SiO2, Pd@SiO2, and Rh@SiO2 Core-Shell Catalysts
SO NANO LETTERS
LA English
DT Article
DE 1,3-Butadiene hydrogenation; core-shell nanoparticles; surface
   vibrational spectroscopy
ID SINGLE-CRYSTAL SURFACES; SELECTIVE HYDROGENATION; PLATINUM
   NANOPARTICLES; PYRROLE HYDROGENATION; ATMOSPHERIC-PRESSURE; C-6
   HYDROCARBONS; PT/SIO2 CATALYST; MODEL CATALYSTS; LINEAR BUTENES;
   IR-SPECTRA
AB 1,3-Butadiene (1,3-BD) hydrogenation was performed on 4 nm Pt, Pd, and Rh nanoparticles (NPs) encapsulated in SiO2 shells at 20, 60, and 100 degrees C. The coreshells were grown around polyvinylpyrrolidone (PVP) coated NPs (Stober encapsulation) prepared by colloidal synthesis. Sum frequency generation (SFG) vibrational spectroscopy was performed to correlate surface intermediates observed in situ with reaction selectivity. It is shown that calcination is effective in removing PVP, and the SFG signal can be generated from the metal surface. Using SFG, it is possible to compare the surface vibrational spectrum of Pt@SiO2 (1,3-BD is hydrogenated through multiple paths and produces butane, 1-butene, and cis/trans-2-butene) to Pd@SiO2 (1,3-BD favors one path and produces 1-butene and cis/trans-2-butene). In contrast to Pt@SiO2 and Pd@SiO2, SFG and kinetic experiments of Rh@SiO2 show a permanent accumulation of organic material.
C1 [Krier, James M.; Michalak, William D.; Cai, Xiaojun; Carl, Lindsay; Somorjai, Gabor A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
   [Krier, James M.; Michalak, William D.; Cai, Xiaojun; Carl, Lindsay; Somorjai, Gabor A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
   [Krier, James M.; Michalak, William D.; Cai, Xiaojun; Carl, Lindsay; Somorjai, Gabor A.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
   [Komvopoulos, Kyriakos] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA.
RP Krier, JM (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
EM james.krier@gmail.com; somorjai@berkeley.edu
RI Cai, Xiaojun/C-1864-2015
OI Cai, Xiaojun/0000-0002-3802-8389
FU Office of Basic Energy Sciences, Materials Sciences and Engineering
   Division of the U.S. Department of Energy [DE-AC02-05CH11231]; UCB-KAUST
   Academic Excellence Alliance (AEA) Program
FX This work was supported by the Director, Office of Basic Energy
   Sciences, Materials Sciences and Engineering Division of the U.S.
   Department of Energy under Contract No. DE-AC02-05CH11231. One of the
   authors (K.K.) also acknowledges funding provided by the UCB-KAUST
   Academic Excellence Alliance (AEA) Program for this research.
NR 42
TC 7
Z9 7
U1 22
U2 126
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
EI 1530-6992
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2015
VL 15
IS 1
BP 39
EP 44
DI 10.1021/nl502566b
PG 6
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied;
   Physics, Condensed Matter
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA AZ2TW
UT WOS:000348086100007
PM 25272243
ER

PT J
AU Zhang, YJ
   Pluchery, O
   Caillard, L
   Lamic-Humblot, AF
   Casale, S
   Chaba, YJ
   Salmeron, M
AF Zhang, Yingjie
   Pluchery, Olivier
   Caillard, Louis
   Lamic-Humblot, Anne-Felicie
   Casale, Sandra
   Chaba, Yves J.
   Salmeron, Miquel
TI Sensing the Charge State of Single Gold Nanoparticles via Work Function
   Measurements
SO NANO LETTERS
LA English
DT Article
DE Charge state; work function; gold nanoparticle; Kelvin probe force
   microscopy; chemical sensing
ID SILICON-MOLECULE INTERFACE; FORCE MICROSCOPY; ELECTROSTATIC FORCE; SIZE;
   MONOLAYERS; SURFACES; CLUSTERS; SPHERES
AB Electrostatic interactions at the nanoscale can lead to novel properties and functionalities that bulk materials and devices do not have. Here we used Kelvin probe force microscopy (KPFM) to study the work function (WF) of gold nanoparticles (NPs) deposited on a Si wafer covered by a monolayer of alkyl chains, which provide a tunnel junction. We find that the WF of Au NPs is size-dependent and deviates strongly from that of the bulk Au. We attribute the WF change to the charging of the NPs, which is a consequence of the difference in WF between Au and the substrate. For an NP with 10 nm diameter charged with similar to 5 electrons, the WF is found to be only similar to 3.6 eV. A classical electrostatic model is derived that explains the observations in a quantitative way. We also demonstrate that the WF and charge state of Au NPs are influenced by chemical changes of the underlying substrate. Therefore, Au NPs could be used for chemical and biological sensing, whose environmentally sensitive charge state can be read out by work function measurements.
C1 [Zhang, Yingjie] Univ Calif Berkeley, Appl Sci & Technol Grad Program, Berkeley, CA 94720 USA.
   [Zhang, Yingjie; Salmeron, Miquel] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
   [Pluchery, Olivier; Caillard, Louis] Univ Paris 06, CNRS, Sorbonne Univ, UMR 7588,Inst NanoSci Paris, F-75005 Paris, France.
   [Caillard, Louis; Chaba, Yves J.] Univ Texas Dallas, Dept Mat Sci & Engn, Lab Surface & Nanostruct Modificat, Dallas, TX 75080 USA.
   [Lamic-Humblot, Anne-Felicie; Casale, Sandra] Univ Paris 06, CNRS, Sorbonne Univ, UMR 7197,Lab React Surface, F-75005 Paris, France.
   [Salmeron, Miquel] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
RP Pluchery, O (reprint author), Univ Paris 06, CNRS, Sorbonne Univ, UMR 7588,Inst NanoSci Paris, 4 Pl Jussieu, F-75005 Paris, France.
EM olivier.pluchery@insp.jussieu.fr; mbsalmeron@lbl.gov
RI Foundry, Molecular/G-9968-2014; Pluchery, Olivier/A-9510-2010
OI Pluchery, Olivier/0000-0003-2333-2967
FU NSF [DMR-1104260]; University of California, Davis; University of
   California, Berkeley; University of Texas at Dallas [CHE-1300180]
FX The KPFM part of this work was supported by NSF DMR-1104260, University
   of California, Davis and Berkeley. The sample preparation part was
   funded by the Grant CHE-1300180, University of Texas at Dallas. It used
   resources of the Molecular Foundry, a DOE Office of Science user
   facility. O.P. is grateful to his university (UPMC) for having granted
   him a sabbatical semester for initiating this work.
NR 31
TC 27
Z9 28
U1 11
U2 73
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
EI 1530-6992
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2015
VL 15
IS 1
BP 51
EP 55
DI 10.1021/nl503782s
PG 5
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied;
   Physics, Condensed Matter
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA AZ2TW
UT WOS:000348086100009
PM 25485557
ER

PT J
AU Hlaing, H
   Kim, CH
   Carta, F
   Nam, CY
   Barton, RA
   Petrone, N
   Hone, J
   Kymissis, I
AF Hlaing, Htay
   Kim, Chang-Hyun
   Carta, Fabio
   Nam, Chang-Yong
   Barton, Rob A.
   Petrone, Nicholas
   Hone, James
   Kymissis, Ioannis
TI Low-Voltage Organic Electronics Based on a Gate-Tunable Injection
   Barrier in Vertical graphene-organic Semiconductor Heterostructures
SO NANO LETTERS
LA English
DT Article
DE Graphene; organic semiconductors; thin film transistor; low voltage
   electronics
ID FIELD-EFFECT TRANSISTORS; PERFORMANCE; INVERTERS; DISPLAYS
AB The vertical integration of graphene with inorganic semiconductors, oxide semiconductors, and newly emerging layered materials has recently been demonstrated as a promising route toward novel electronic and optoelectronic devices. Here, we report organic thin film transistors based on vertical heterojunctions of graphene and organic semiconductors. In these thin heterostructure devices, current modulation is accomplished by tuning of the injection barriers at the semiconductor/graphene interface with the application of a gate voltage. N-channel devices fabricated with a thin layer of C-60 show a room temperature on/off ratio >10(4) and current density of up to 44 mAcm(2). Because of the ultrashort channel intrinsic to the vertical structure, the device is fully operational at a driving voltage of 200 mV. A complementary p-channel device is also investigated, and a logic inverter based on two complementary transistors is demonstrated. The vertical integration of graphene with organic semiconductors via simple, scalable, and low-temperature fabrication processes opens up new opportunities to realize flexible, transparent organic electronic, and optoelectronic devices.
C1 [Hlaing, Htay; Barton, Rob A.; Hone, James; Kymissis, Ioannis] Columbia Univ, DOE Energy Frontier Res Ctr, New York, NY 10027 USA.
   [Hlaing, Htay; Carta, Fabio; Barton, Rob A.; Kymissis, Ioannis] Columbia Univ, Dept Elect Engn, New York, NY 10027 USA.
   [Petrone, Nicholas; Hone, James] Columbia Univ, Dept Mech Engn, New York, NY 10027 USA.
   [Kim, Chang-Hyun] Ecole Polytech, CNRS, LPICM, F-91128 Palaiseau, France.
   [Nam, Chang-Yong] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY USA.
RP Hlaing, H (reprint author), Columbia Univ, DOE Energy Frontier Res Ctr, New York, NY 10027 USA.
EM hh2517@columbia.edu; johnkym@ee.columbia.edu
RI Kim, Chang-Hyun/I-5166-2012; Hone, James/E-1879-2011; Kymissis,
   Ioannis/A-5994-2010; 
OI Kim, Chang-Hyun/0000-0002-7112-6335; Hone, James/0000-0002-8084-3301;
   Kymissis, Ioannis/0000-0001-7417-1759; Nam,
   Chang-Yong/0000-0002-9093-4063
FU Center for Redefining Photovoltaic Efficiency Through Molecular-Scale
   Control, an Energy Frontier Research Center - U.S. Department of Energy
   (DOE), Office of Science, Office of Basic Energy Sciences
   [DE-SC0001085]; Ecole Polytechnique; U.S. Department of Energy, Office
   of Basic Energy Sciences [DE-AC02-98CH10886]; Alliance Program
FX I.K., H.H., and overall project coordination as well as sample growth
   and characterization were supported as part of the Center for Redefining
   Photovoltaic Efficiency Through Molecular-Scale Control, an Energy
   Frontier Research Center funded by the U.S. Department of Energy (DOE),
   Office of Science, Office of Basic Energy Sciences, under Award No.
   DE-SC0001085. C.-H.K. acknowledges financial and administrative support
   from Ecole Polytechnique and Alliance Program. Research carried out at
   the Center for Functional Nanomaterials, Brookhaven National Laboratory,
   is supported by the U.S. Department of Energy, Office of Basic Energy
   Sciences, under Contract No. DE-AC02-98CH10886.
NR 29
TC 22
Z9 22
U1 16
U2 96
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
EI 1530-6992
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2015
VL 15
IS 1
BP 69
EP 74
DI 10.1021/nl5029599
PG 6
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied;
   Physics, Condensed Matter
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA AZ2TW
UT WOS:000348086100012
PM 25517922
ER

PT J
AU Wang, JP
   Luo, JW
   Zhang, LJ
   Zunger, A
AF Wang, Jianping
   Luo, Jun-Wei
   Zhang, Lijun
   Zunger, Alex
TI Reinterpretation of the Expected Electronic Density of States of
   Semiconductor Nanowires
SO NANO LETTERS
LA English
DT Article
DE Nanowires; density of states; quantum confinement; semiconductor
ID CENTER-DOT-P; QUANTUM DOTS; SILICON NANOWIRES; SOLAR-CELLS; PHOTOVOLTAIC
   APPLICATIONS; MAJORANA FERMIONS; ARRAYS; INAS; SUPERCONDUCTOR;
   TEMPERATURE
AB One-dimensional semiconductor nanowires hold the promise for various optoelectronic applications since they combine the advantages of quantized in-plane energy levels (as in zero-dimensional quantum dots) with a continuous energy spectrum along the growth direction (as in three-dimensional bulk materials). This dual characteristic is reflected in the density of states (DOS), which is thus the key quantity describing the electronic structures of nanowires, central to the analysis of electronic transport and spectroscopy. By comparing the DOS derived from the widely used standard model, the effective mass approximation (EMA) in single parabolic band mode, with that from direct atomistic pseudopotential theory calculations for GaAs and InAs nanowires, we uncover significant qualitative and quantitative shortcomings of the standard description. In the EMA description the nanowire DOS is rendered as a series of sharply rising peaks having slowly decaying tails, with characteristic peak height and spacing, all being classifiable in the language of atomic orbital momenta 1S, 1P, 1D, etc. Herein we find in the thinner nanowires that the picture changes significantly in that not only does the profile of each DOS peak lose its pronounced asymmetry, with significant changes in peak width, height, and spacing, but also the origin of the high-energy peaks changes fundamentally: below some critical diameter, the region of atomic orbital momentum classified states is occupied by a new set of DOS peaks folded-in from other non-G-valleys. We describe explicitly how distinct physical effects beyond the conventional EMA model contribute to these realistic DOS features. These results represent a significant step toward understanding the intriguing electronic structure of nanowires reflecting the coexistence of discrete and continuum states. Experimental examinations of the predicted novel DOS features are called for.
C1 [Wang, Jianping; Zhang, Lijun; Zunger, Alex] Univ Colorado, Boulder, CO 80309 USA.
   [Luo, Jun-Wei] Natl Renewable Energy Lab, Golden, CO 80401 USA.
RP Zhang, LJ (reprint author), Jilin Univ, Coll Mat Sci & Engn, Changchun 130012, Peoples R China.
EM ljzhang13@gmail.com; alex.zunger@colorado.edu
RI LUO, JUNWEI/B-6545-2013; Zhang, Lijun/F-7710-2011
FU Office of Science, Basic Energy Science, Materials Sciences and
   Engineering Division [DE-FG02-13ER46959]
FX Work at CU Boulder by J.W., A.Z., and L.Z. was supported by Office of
   Science, Basic Energy Science, Materials Sciences and Engineering
   Division under grant DE-FG02-13ER46959 to CU.
NR 51
TC 2
Z9 2
U1 0
U2 35
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
EI 1530-6992
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2015
VL 15
IS 1
BP 88
EP 95
DI 10.1021/nl5030062
PG 8
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied;
   Physics, Condensed Matter
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA AZ2TW
UT WOS:000348086100015
PM 25435166
ER

PT J
AU Rogge, PC
   Nie, S
   McCarty, KF
   Bartelt, NC
   Dubon, OD
AF Rogge, P. C.
   Nie, S.
   McCarty, K. F.
   Bartelt, N. C.
   Dubon, O. D.
TI Orientation-Dependent Growth Mechanisms of Graphene Islands on Ir(111)
SO NANO LETTERS
LA English
DT Article
DE Graphene; crystal growth; kinks; low-energy electron microscopy;
   rotational variants
ID SINGLE-CRYSTAL GRAPHENE; DER-WAALS EPITAXY; CARBON
AB Using low-energy electron microscopy, we find that the mechanisms of graphene growth on Ir(111) depend sensitively on island orientation with respect to Ir. In the temperature range of 750-900 degrees C, we observe that growing rotated islands are more faceted than islands aligned with the substrate. Further, the growth velocity of rotated islands depends not only on the C adatom supersaturation but also on the geometry of the island edge. We deduce that the growth of rotated islands is kink-nucleation-limited, whereas aligned islands are kink-advancement-limited. These different growth mechanisms are attributed to differences in the graphene edge binding strength to the substrate.
C1 [Rogge, P. C.; Dubon, O. D.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
   [Rogge, P. C.; Dubon, O. D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
   [Nie, S.; McCarty, K. F.; Bartelt, N. C.] Sandia Natl Labs, Livermore, CA 94550 USA.
RP Bartelt, NC (reprint author), Sandia Natl Labs, Livermore, CA 94550 USA.
EM bartelt@sandia.gov; oddubon@berkeley.edu
FU Office of Science, Office of Basic Energy Sciences, Division of
   Materials Sciences and Engineering, of the U.S. Department of Energy
   [De-Ac04-94AL85000]; NSF [DMR-1105541]; DoD, Air Force Office of
   Scientific Research [32 CFR 168a]
FX This work was supported by the Director, Office of Science, Office of
   Basic Energy Sciences, Division of Materials Sciences and Engineering,
   of the U.S. Department of Energy Contract No. De-Ac04-94AL85000 (SNL),
   by the NSF under Grant No. DMR-1105541 (ODD, PCR), and by a DoD, Air
   Force Office of Scientific Research, NDSEG fellowship, 32 CFR 168a
   (PCR).
NR 26
TC 5
Z9 5
U1 3
U2 30
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
EI 1530-6992
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2015
VL 15
IS 1
BP 170
EP 175
DI 10.1021/nl503340h
PG 6
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied;
   Physics, Condensed Matter
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA AZ2TW
UT WOS:000348086100028
PM 25415329
ER

PT J
AU Ma, J
   Wang, LW
AF Ma, Jie
   Wang, Lin-Wang
TI Nanoscale Charge Localization Induced by Random Orientations of Organic
   Molecules in Hybrid Perovskite CH3NH3PbI3
SO NANO LETTERS
LA English
DT Article
DE Perovskite solar cells; charge localization; electron-hole separation;
   linear scaling ab initio calculations
ID ORGANOMETAL HALIDE PEROVSKITES; LEAD IODIDE PEROVSKITE; SOLAR-CELLS;
   HIGH-PERFORMANCE; EFFICIENT; TRANSPORT; DEPOSITION; STABILITY; EXCITONS;
   ORIGINS
C1 [Wang, Lin-Wang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA.
   Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Wang, LW (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA.
EM lwwang@lbl.gov
FU Office of Science of the U.S. Department of Energy [DE-SC0004993,
   DE-AC02-05CH11231, DE-AC05-00OR22725]
FX This material is based upon 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 No. DE-SC0004993. Computations are performed using resources of
   the National Energy Research Scientific Computing Center (NERSC) at the
   LBNL and Oak Ridge Leadership Computing Facility (OLCF) at the ORNL that
   are supported by the Office of Science of the U.S. Department of Energy
   under Contracts No. DE-AC02-05CH11231 and No. DE-AC05-00OR22725,
   respectively. The computational time at OLCF is allocated by Innovative
   and Novel Computational Impact on Theory and Experiment project.
NR 42
TC 67
Z9 67
U1 8
U2 127
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
EI 1530-6992
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2015
VL 15
IS 1
BP 248
EP 253
DI 10.1021/nl503494y
PG 6
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied;
   Physics, Condensed Matter
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA AZ2TW
UT WOS:000348086100040
PM 25493911
ER

PT J
AU Shi, SF
   Zeng, B
   Han, HL
   Hong, X
   Tsai, HZ
   Jung, HS
   Zettl, A
   Crommie, MF
   Wang, F
AF Shi, S. -F.
   Zeng, B.
   Han, H. -L.
   Hong, X.
   Tsai, H. -Z.
   Jung, H. S.
   Zettl, A.
   Crommie, M. F.
   Wang, F.
TI Optimizing Broadband Terahertz Modulation with Hybrid
   Graphene/Metasurface Structures
SO NANO LETTERS
LA English
DT Article
DE Metasurface; graphene; local-field; modulation; terahertz
ID GRAPHENE; LIGHT; METAMATERIALS; NANOANTENNAS; TECHNOLOGY; PLASMONICS;
   DEVICES; PHASE; WAVES
AB We demonstrate efficient terahertz (THz) modulation by coupling graphene strongly with a broadband THz metasurface device. This THz metasurface, made of periodic gold slit arrays, shows near unity broadband transmission, which arises from coherent radiation of the enhanced local-field in the slits. Utilizing graphene as an active load with tunable conductivity, we can significantly modify the local-field enhancement and strongly modulate the THz wave transmission. This hybrid device also provides a new platform for future nonlinear THz spectroscopy study of graphene.
C1 [Shi, S. -F.; Zeng, B.; Han, H. -L.; Hong, X.; Tsai, H. -Z.; Jung, H. S.; Zettl, A.; Crommie, M. F.; Wang, F.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
   [Shi, S. -F.; Zettl, A.; Crommie, M. F.; Wang, F.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
   [Zettl, A.; Crommie, M. F.; Wang, F.] Univ Calif Berkeley, Kavli Inst, Berkeley, CA 94720 USA.
RP Shi, SF (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
EM sufeishi@berkeley.edu; fengwang76@berkeley.edu
RI Tsai, Hsin-Zon/J-1682-2016; Zettl, Alex/O-4925-2016; wang,
   Feng/I-5727-2015
OI Tsai, Hsin-Zon/0000-0003-2097-0170; Zettl, Alex/0000-0001-6330-136X; 
FU Office of Basic Energy Science, Department of Energy [DE-SC0003949,
   DE-AC02-05CH11231]; Office of Naval Research [N00014-13-1-0464]; David
   and Lucile Packard fellowship
FX We thank Dr. Qin Zhou and Halleh Balch for help. Optical
   characterization of this work was mainly supported by Office of Basic
   Energy Science, Department of Energy under Contract No. DE-SC0003949 and
   DE-AC02-05CH11231 (Subwavelengths metamaterials). Graphene synthesis and
   photonic device fabrication were supported by the Office of Naval
   Research (Award N00014-13-1-0464). We also acknowledge the support from
   a David and Lucile Packard fellowship.
NR 38
TC 15
Z9 15
U1 14
U2 129
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
EI 1530-6992
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2015
VL 15
IS 1
BP 372
EP 377
DI 10.1021/nl503670d
PG 6
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied;
   Physics, Condensed Matter
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA AZ2TW
UT WOS:000348086100059
PM 25483819
ER

PT J
AU Ha, TJ
   Chen, KV
   Chuang, S
   Yu, KM
   Kiriya, D
   Javey, A
AF Ha, Tae-Jun
   Chen, Kevin
   Chuang, Steven
   Yu, Kin Man
   Kiriya, Daisuke
   Javey, Ali
TI Highly Uniform and Stable n-Type Carbon Nanotube Transistors by Using
   Positively Charged Silicon Nitride Thin Films
SO NANO LETTERS
LA English
DT Article
DE CMOS; field-effect transistors; n-FETs; single-walled carbon nanotubes;
   surface doping
ID FIELD-EFFECT TRANSISTORS; BALLISTIC TRANSPORT; SURFACE PASSIVATION;
   SOLAR-CELLS; CIRCUITS; LIGHT; ELECTRONICS; CONTACTS; LOGIC
AB Air-stable n-doping of carbon nanotubes is presented by utilizing SiNx thin films deposited by plasma-enhanced chemical vapor deposition. The fixed positive charges in SiNx, arising from Si+=N-3 dangling bonds induce strong field-effect doping of underlying nanotubes. Specifically, an electron doping density of similar to 10(20) cm(3) is estimated from capacitance voltage measurements of the fixed charge within the SiNx. This high doping concentration results in thinning of the Schottky barrier widths at the nanotube/metal contacts, thus allowing for efficient injection of electrons by tunnelling. As a proof-of-concept, n-type thin-film transistors using random networks of semiconductor-enriched nanotubes are presented with an electron mobility of similar to 10 cm(2)/V s, which is comparable to the hole mobility of as-made p-type devices. The devices are highly stable without any noticeable change in the electrical properties upon exposure to ambient air for 30 days. Furthermore, the devices exhibit high uniformity over large areas, which is an important requirement for use in practical applications. The work presents a robust approach for physicochemical doping of carbon nanotubes by relying on field-effect rather than a charge transfer mechanism.
C1 [Ha, Tae-Jun; Chen, Kevin; Chuang, Steven; Kiriya, Daisuke; Javey, Ali] Univ Calif Berkeley, Berkeley, CA 94720 USA.
   [Ha, Tae-Jun; Chen, Kevin; Chuang, Steven; Yu, Kin Man; Kiriya, Daisuke; Javey, Ali] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Javey, A (reprint author), Univ Calif Berkeley, Berkeley, CA 94720 USA.
EM ajavey@eecs.berkeley.edu
RI Javey, Ali/B-4818-2013; 
OI Yu, Kin Man/0000-0003-1350-9642
FU NSF NASCENT Center; Office of Science, Office of Basic Energy Sciences,
   Material Sciences and Engineering Division, U.S. Department of Energy
   [DE-AC02-05CH11231]
FX This work was supported by NSF NASCENT Center. SiN<INF>x</INF>
   characterization, including RBS, was supported by the Director, Office
   of Science, Office of Basic Energy Sciences, Material Sciences and
   Engineering Division, U.S. Department of Energy, under Contract
   DE-AC02-05CH11231.
NR 44
TC 23
Z9 23
U1 6
U2 51
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
EI 1530-6992
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2015
VL 15
IS 1
BP 392
EP 397
DI 10.1021/nl5037098
PG 6
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied;
   Physics, Condensed Matter
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA AZ2TW
UT WOS:000348086100062
PM 25437145
ER

PT J
AU Kolchin, P
   Pholchai, N
   Mikkelsen, MH
   Oh, JY
   Ota, S
   Islam, MS
   Yin, XB
   Zhang, X
AF Kolchin, Pavel
   Pholchai, Nitipat
   Mikkelsen, Maiken H.
   Oh, Jinyong
   Ota, Sadao
   Islam, M. Saif
   Yin, Xiaobo
   Zhang, Xiang
TI High Purcell Factor Due To Coupling of a Single Emitter to a Dielectric
   Slot Waveguide
SO NANO LETTERS
LA English
DT Article
DE Nanophotonics quantum dot; field enhancement; emission coupling;
   all-dielectric waveguide; deep subwavelength light confinement;
   waveguide QED
ID QUANTUM-DOT; PHOTON EMISSION; FLUORESCENCE; NANOWIRES; PLASMONS; LIGHT
AB We demonstrate an all-dielectric quantum electrodynamical nanowire-slab system with a single emitter that concentrates the extremely intense light at the scale of 10 x 75 nm(2). The quantum dot exhibits a record high 31-fold spontaneous decay rate enhancement, its optical saturation and blinking are strongly suppressed, and 80% of emission couples into a waveguide mode.
C1 [Kolchin, Pavel; Pholchai, Nitipat; Mikkelsen, Maiken H.; Ota, Sadao; Yin, Xiaobo; Zhang, Xiang] Univ Calif Berkeley, NSF Nanoscale Sci & Engn Ctr NSEC, Berkeley, CA 94720 USA.
   [Pholchai, Nitipat; Zhang, Xiang] Univ Calif Berkeley, Appl Sci & Technol Grad Grp, Berkeley, CA 94720 USA.
   [Oh, Jinyong; Islam, M. Saif] Univ Calif Davis, Dept Elect & Comp Engn, Davis, CA 95616 USA.
   [Zhang, Xiang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Zhang, X (reprint author), Univ Calif Berkeley, NSF Nanoscale Sci & Engn Ctr NSEC, 3112 Etcheverry Hall, Berkeley, CA 94720 USA.
EM xiang@berkeley.edu
RI Mikkelsen, Maiken/D-8211-2011; Yin, Xiaobo/A-4142-2011
OI Mikkelsen, Maiken/0000-0002-0487-7585; 
NR 36
TC 12
Z9 12
U1 6
U2 48
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
EI 1530-6992
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2015
VL 15
IS 1
BP 464
EP 468
DI 10.1021/nl5037808
PG 5
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied;
   Physics, Condensed Matter
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA AZ2TW
UT WOS:000348086100073
PM 25432015
ER

PT J
AU Yu, YF
   Hu, S
   Su, LQ
   Huang, LJ
   Liu, Y
   Jin, ZH
   Purezky, AA
   Geohegan, DB
   Kim, KW
   Zhang, Y
   Cao, LY
AF Yu, Yifei
   Hu, Shi
   Su, Liqin
   Huang, Lujun
   Liu, Yi
   Jin, Zhenghe
   Purezky, Alexander A.
   Geohegan, David B.
   Kim, Ki Wook
   Zhang, Yong
   Cao, Linyou
TI Equally Efficient Inter layer Exciton Relaxation and Improved Absorption
   in Epitaxial and Nonepitaxial MoS2/WS2 Heterostructures
SO NANO LETTERS
LA English
DT Article
DE Molybdenum disulfide; tungsten disulfide; van der Waals epitaxy;
   interlayer charge transfer; two-dimensional heterojunction
ID MONOLAYER MOS2; ATOMIC LAYERS; MOLYBDENUM-DISULFIDE; METAL DISULFIDES;
   WS2 MONOLAYERS; PHOTOLUMINESCENCE; FILMS; EMISSION; GRAPHENE; GROWTH
AB Semiconductor heterostructures provide a powerful platform to engineer the dynamics of excitons for fundamental and applied interests. However, the functionality of conventional semiconductor heterostructures is often limited by inefficient charge transfer across interfaces due to the interfacial imperfection caused by lattice mismatch. Here we demonstrate that MoS2/WS2 heterostructures consisting of monolayer MoS2 and WS2 stacked in the vertical direction can enable equally efficient interlayer exciton relaxation regardless the epitaxy and orientation of the stacking. This is manifested by a similar 2 orders of magnitude decrease of photoluminescence intensity in both epitaxial and nonepitaxial MoS2/WS2 heterostructures. Both heterostructures also show similarly improved absorption beyond the simple superimposition of the absorptions of monolayer MoS2 and WS2. Our result indicates that 2D heterostructures bear significant implications for the development of photonic devices, in particular those requesting efficient exciton separation and strong light absorption, such as solar cells, photodetectors, modulators, and photocatalysts. It also suggests that the simple stacking of dissimilar 2D materials with random orientations is a viable strategy to fabricate complex functional 2D heterostructures, which would show similar optical functionality as the counterpart with perfect epitaxy.
C1 [Yu, Yifei; Hu, Shi; Huang, Lujun; Cao, Linyou] N Carolina State Univ, Dept Mat Sci & Engn, Raleigh, NC 27695 USA.
   [Cao, Linyou] N Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA.
   [Liu, Yi] N Carolina State Univ, Analyt Instrumentat Facil, Raleigh, NC 27695 USA.
   [Jin, Zhenghe; Kim, Ki Wook] N Carolina State Univ, Dept Elect & Comp Engn, Raleigh, NC 27695 USA.
   [Su, Liqin; Zhang, Yong] Univ N Carolina, Dept Elect & Comp Engn, Charlotte, NC 28223 USA.
   [Purezky, Alexander A.; Geohegan, David B.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
RP Cao, LY (reprint author), N Carolina State Univ, Dept Mat Sci & Engn, Box 7907, Raleigh, NC 27695 USA.
EM lcao2@ncsu.edu
RI Puretzky, Alexander/B-5567-2016; Geohegan, David/D-3599-2013
OI Puretzky, Alexander/0000-0002-9996-4429; Geohegan,
   David/0000-0003-0273-3139
FU Army Research Office [W911NF-13-1-0201]; National Science Foundation
   [DMR 1352028]; FAME (one of six centers of STARnet, a SRC program -
   MARCO); DARPA; Bissell Distinguished Professorship; Scientific User
   Facilities Division, Office of Basic Energy Sciences, U.S. Department of
   Energy
FX This work was supported by a Young Investigator Award from the Army
   Research Office (W911NF-13-1-0201) and, partially, by a CAREER award
   from the National Science Foundation (DMR 1352028). K.W.K. acknowledges
   the support from FAME (one of six centers of STARnet, a SRC program
   sponsored by MARCO and DARPA). Y.Z. acknowledges the support of the
   Bissell Distinguished Professorship. The authors acknowledge the use of
   the Analytical Instrumentation Facility (AIF) at North Carolina State
   University, which is supported by the State of North Carolina and the
   National Science Foundation. Part of the Raman and PL work 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 42
TC 65
Z9 65
U1 44
U2 309
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
EI 1530-6992
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2015
VL 15
IS 1
BP 486
EP 491
DI 10.1021/nl5038177
PG 6
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied;
   Physics, Condensed Matter
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA AZ2TW
UT WOS:000348086100077
PM 25469768
ER

PT J
AU Yan, PF
   Nie, AM
   Zheng, JM
   Zhou, YG
   Lu, DP
   Zhang, XF
   Xu, R
   Belharouak, I
   Zu, XT
   Xiao, J
   Amine, K
   Liu, J
   Gao, F
   Shahbazian-Yassar, R
   Zhang, JG
   Wang, CM
AF Yan, Pengfei
   Nie, Anmin
   Zheng, Jianming
   Zhou, Yungang
   Lu, Dongping
   Zhang, Xiaofeng
   Xu, Rui
   Belharouak, Ilias
   Zu, Xiaotao
   Xiao, Jie
   Amine, Khalil
   Liu, Jun
   Gao, Fei
   Shahbazian-Yassar, Reza
   Zhang, Ji-Guang
   Wang, Chong-Min
TI Evolution of Lattice Structure and Chemical Composition of the Surface
   Reconstruction Layer in Li1.2Ni0.2Mn0.6O2 Cathode Material for Lithium
   Ion Batteries
SO NANO LETTERS
LA English
DT Article
DE lithium ion battery; LMR cathode; surface reconstruction; ion migration;
   voltage fading; Ni surface segregation
ID HIGH-VOLTAGE; OXYGEN VACANCIES; HIGH-CAPACITY; OXIDES; NICKEL;
   PERFORMANCE; ELECTRODES; ELECTROCHEMISTRY; DIFFRACTION; STABILITY
AB Voltage and capacity fading of layer structured lithium and manganese rich (LMR) transition metal oxide is directly related to the structural and composition evolution of the material during the cycling of the battery. However, understanding such evolution at atomic level remains elusive. On the basis of atomic level structural imaging, elemental mapping of the pristine and cycled samples, and density functional theory calculations, it is found that accompanying the hoping of Li ions is the simultaneous migration of Ni ions toward the surface from the bulk lattice, leading to the gradual depletion of Ni in the bulk lattice and thickening of a Ni enriched surface reconstruction layer (SRL). Furthermore, Ni and Mn also exhibit concentration partitions within the thin layer of SRL in the cycled samples where Ni is almost depleted at the very surface of the SRL, indicating the preferential dissolution of Ni ions in the electrolyte. Accompanying the elemental composition evolution, significant structural evolution is also observed and identified as a sequential phase transition of C2/m -> I41 -> Spinel. For the first time, it is found that the surface facet terminated with pure cation/anion is more stable than that with a mixture of cation and anion. These findings firmly established how the elemental species in the lattice of LMR cathode transfer from the bulk lattice to surface layer and further into the electrolyte, clarifying the long-standing confusion and debate on the structure and chemistry of the surface layer and their correlation with the voltage fading and capacity decaying of LMR cathode. Therefore, this work provides critical insights for design of cathode materials with both high capacity and voltage stability during cycling.
C1 [Yan, Pengfei; Wang, Chong-Min] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
   [Nie, Anmin; Shahbazian-Yassar, Reza] Michigan Technol Univ, Dept Mech Engn Engn Mech, Houghton, MI 49931 USA.
   [Zheng, Jianming; Lu, Dongping; Xiao, Jie; Liu, Jun; Zhang, Ji-Guang] Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99352 USA.
   [Zhou, Yungang; Zu, Xiaotao] Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China.
   [Zhang, Xiaofeng; Xu, Rui; Belharouak, Ilias; Amine, Khalil] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
   [Belharouak, Ilias] Qatar Fdn, Qatar Environm & Energy Res Inst, Doha, Qatar.
   [Gao, Fei] Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA.
RP Zhang, JG (reprint author), Pacific NW Natl Lab, Energy & Environm Directorate, 902 Battelle Blvd, Richland, WA 99352 USA.
EM Jiguang.zhang@pnnl.gov; Chongmin.wang@pnnl.gov
RI Nie, Anmin/N-7859-2014; yan, pengfei/E-4784-2016; Zheng,
   Jianming/F-2517-2014
OI Nie, Anmin/0000-0002-0180-1366; yan, pengfei/0000-0001-6387-7502; Zheng,
   Jianming/0000-0002-4928-8194
FU Energy Efficiency and Renewable Energy, Office of Vehicle Technologies
   of the U.S. Department of Energy [DE-AC02-05CH11231]; Batteries for
   Advanced Transportation Technologies (BATT) Program [6951379];
   Laboratory Directed Research and Development Program as part of the
   Chemical Imaging Initiative at Pacific Northwest National Laboratory
   (PNNL); DOE's Office of Biological and Environmental Research;
   Department of Energy [DE-AC05-76RLO1830]; U.S. Department of Energy
   [DE-AC0Z-06CH11357]
FX We appreciate the beneficial discussion of Dr. Ping Lu of Sandia
   National Laboratory during the course of this work. 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, Subcontract No. 6951379 under the
   Batteries for Advanced Transportation Technologies (BATT) Program. The
   high spatial resolution and high efficiency EDS analysis described in
   this paper is supported by the Laboratory Directed Research and
   Development Program as part of the Chemical Imaging Initiative at
   Pacific Northwest National Laboratory (PNNL). The work was conducted in
   the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL),
   a national scientific user facility sponsored by DOE's Office of
   Biological and Environmental Research and located at PNNL. PNNL is
   operated by Battelle for the Department of Energy under Contract
   DE-AC05-76RLO1830. The Materials synthesis was carried out at Argonne
   National Laboratory, which is operated for the U.S. Department of Energy
   by University of Chicago Argonne, LLC, under contract DE-AC0Z-06CH11357.
NR 47
TC 43
Z9 43
U1 42
U2 254
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
EI 1530-6992
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2015
VL 15
IS 1
BP 514
EP 522
DI 10.1021/nl5038598
PG 9
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied;
   Physics, Condensed Matter
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA AZ2TW
UT WOS:000348086100081
PM 25485638
ER

PT J
AU Triplett, M
   Yang, Y
   Leonard, F
   Talin, AA
   Islam, MS
   Yo, D
AF Triplett, M.
   Yang, Y.
   Leonard, F.
   Talin, A. Alec
   Islam, M. Saif
   Yo, D.
TI Long Minority Carrier Diffusion Lengths in Bridged Silicon Nanowires
SO NANO LETTERS
LA English
DT Article
DE Nanowire; minority carrier diffusion length; surface effect; scanning
   photocurrent microscopy
ID SCANNING PHOTOCURRENT MICROSCOPY; FIELD-EFFECT TRANSISTORS;
   PHOTODETECTORS; RECOMBINATION; PASSIVATION; CHALLENGES; TRANSPORT;
   DEVICES
AB Nanowires have large surface areas that create new challenges for their optoelectronic applications. Lithographic processes involved in device fabrication and substrate interfaces can lead to surface defects and substantially reduce charge carrier lifetimes and diffusion lengths. Here, we show that using a bridging method to suspend pristine nanowires allows for circumventing detrimental fabrication steps and interfacial effects associated with planar device architectures. We report electron diffusion lengths up to 2.7 mu m in bridged silicon nanowire devices, much longer than previously reported values for silicon nanowires with a diameter of 100 nm. Strikingly, electron diffusion lengths are reduced to only 45 nm in planar devices incorporating nanowires grown under the same conditions. The highly scalable silicon nanobridge devices with the demonstrated long diffusion lengths may find exciting applications in photovoltaics, sensing, and photodetectors.
C1 [Triplett, M.; Yang, Y.; Yo, D.] Univ Calif Davis, Dept Phys, Davis, CA 95616 USA.
   [Triplett, M.; Islam, M. Saif] Univ Calif Davis, Dept Elect & Comp Engn, Davis, CA 95616 USA.
   [Triplett, M.; Islam, M. Saif] Univ Calif Davis, Ctr Nano & Micro Mfg, Davis, CA 95616 USA.
   [Triplett, M.; Leonard, F.; Talin, A. Alec] Sandia Natl Labs, Livermore, CA 94551 USA.
RP Yo, D (reprint author), Univ Calif Davis, Dept Phys, Davis, CA 95616 USA.
EM yu@physics.ucdavis.edu
RI Yu, Dong/C-7141-2011; Foundry, Molecular/G-9968-2014
OI Yu, Dong/0000-0002-8386-065X; 
FU NSF [DMR-1310678, CMMI-1235592]; Laboratory Directed Research and
   Development Program at Sandia National Laboratories; United States
   Department of Energy [DEAC01-94-AL85000]; 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 NSF Grant DMR-1310678 and CMMI-1235592.
   We thank Professor J. Wu, Dr. D. Fu, and X. Peng for scientific
   discussions and assistance in numerical simulation. The EBIC work was
   supported by the Laboratory Directed Research and Development Program at
   Sandia National Laboratories, a multiprogram laboratory operated by
   Sandia Corporation, a Lockheed Martin Co., for the United States
   Department of Energy under Contract No. DEAC01-94-AL85000. 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 34
TC 7
Z9 7
U1 1
U2 26
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
EI 1530-6992
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2015
VL 15
IS 1
BP 523
EP 529
DI 10.1021/nl503870u
PG 7
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied;
   Physics, Condensed Matter
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA AZ2TW
UT WOS:000348086100082
PM 25541642
ER

PT J
AU Twu, N
   Li, X
   Urban, A
   Balasubramanian, M
   Lee, J
   Liu, L
   Ceder, G
AF Twu, Nancy
   Li, Xin
   Urban, Alexander
   Balasubramanian, Mahalingam
   Lee, Jinhyuk
   Liu, Lei
   Ceder, Gerbrand
TI Designing New Lithium-Excess Cathode Materials from Percolation Theory:
   Nanohighways in LixNi2-4x/3Sbx/3O2
SO NANO LETTERS
LA English
DT Article
DE Cathode; lithium-excess; percolation; nano
ID ION BATTERIES; ELECTRODE MATERIALS; INSERTION MATERIAL; X-RAY; OXIDE;
   INTERCALATION; DIFFRACTION; THRESHOLD; LIXCOO2; CYCLE
AB Increasing lithium content is shown to be a successful strategy for designing new cathode materials. In layered LixNi2-4x/3Sb(x/3)O(2) (x = 1.00-1.15), lithium excess improves both discharge capacity and capacity retention at 1C. Structural studies reveal a complex nanostructure pattern of Li-Sb and Ni-Sb ordering where the interface between these domains forms the correct local configuration for good lithium mobility. The <1 nm Li-Sb stripe domains and their interfaces thereby effectively act as nanohighways for lithium diffusion.
C1 [Twu, Nancy; Li, Xin; Urban, Alexander; Lee, Jinhyuk; Liu, Lei; Ceder, Gerbrand] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA.
   [Balasubramanian, Mahalingam] Argonne Natl Lab, Xray Sci Div, Adv Photon Source, Argonne, IL 60439 USA.
RP Ceder, G (reprint author), MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA.
EM g.ceder@mit.edu
RI liu, lei/M-6396-2016
OI liu, lei/0000-0003-3631-1874
FU Robert Bosch Corporation; Umicore; National Science Foundation
   [DMR-08-19762]; U.S. DOE [DE-AC02-06CH11357]
FX This work was supported by Robert Bosch Corporation and Umicore. This
   work made use of MRSEC Shared Experimental Facilities at MIT, supported
   by the National Science Foundation under award # DMR-08-19762. Research
   at sector 20-BM at the Advanced Photon Source was supported by U.S. DOE
   under Contract No. DE-AC02-06CH11357. 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 34
TC 9
Z9 9
U1 8
U2 87
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
EI 1530-6992
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2015
VL 15
IS 1
BP 596
EP 602
DI 10.1021/nl5040754
PG 7
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied;
   Physics, Condensed Matter
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA AZ2TW
UT WOS:000348086100093
PM 25517087
ER

PT J
AU Zhang, LJ
   Li, N
   Wu, BR
   Xu, HL
   Wang, L
   Yang, XQ
   Wu, F
AF Zhang, Linjing
   Li, Ning
   Wu, Borong
   Xu, Hongliang
   Wang, Lei
   Yang, Xiao-Qing
   Wu, Feng
TI Sphere-Shaped Hierarchical Cathode with Enhanced Growth of Nanocrystal
   Planes for High-Rate and Cycling-Stable Li-Ion Batteries
SO NANO LETTERS
LA English
DT Article
DE Hierarchical spheres; electrochemical active planes; lithium-rich
   cathode; Li-ion batteries; high-rate; cycling-stable
ID LITHIUM BATTERIES; HIGH-CAPACITY; HIGH-VOLTAGE; NANOSTRUCTURED
   MATERIALS; ENERGY-CONVERSION; MANGANESE OXIDES; STORAGE DEVICES;
   PERFORMANCE; ELECTRODES; COMPOSITE
AB High-energy and high-power Li-ion batteries have been intensively pursued as power sources in electronic vehicles and renewable energy storage systems in smart grids. With this purpose, developing high-performance cathode materials is urgently needed. Here we report an easy and versatile strategy to fabricate high-rate and cycling-stable hierarchical sphered cathode Li1.2Ni0.13Mn0.54Co0.13O2, by using an ionic interfusion method. The sphere-shaped hierarchical cathode is assembled with primary nanoplates with enhanced growth of nanocrystal planes in favor of Li+ intercalation/deintercalation, such as (010), (100), and (110) planes. This material with such unique structural features exhibits outstanding rate capability, cyclability, and high discharge capacities, achieving around 70% (175 mAh g(-1)) of the capacity at 0.1 C rate within about 2.1 min of ultrafast charging. Such cathode is feasible to construct high-energy and high-power Li-ion batteries.
C1 [Zhang, Linjing; Li, Ning; Wu, Borong; Xu, Hongliang; Wang, Lei; Wu, Feng] Beijing Inst Technol, Beijing Key Lab Environm Sci & Engn, Sch Chem Engn & Environm, Beijing 100081, Peoples R China.
   [Wu, Borong; Wu, Feng] Beijing Higher Inst Engn Res Ctr Power Battery &, Beijing 100081, Peoples R China.
   [Yang, Xiao-Qing] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA.
RP Wu, BR (reprint author), Beijing Inst Technol, Beijing Key Lab Environm Sci & Engn, Sch Chem Engn & Environm, Beijing 100081, Peoples R China.
EM borongwu@gmail.com; wufeng863@vip.sina.com
FU National 863 Program of China [2013AA050903]; Beijing Key Laboratory of
   Environmental Science and Engineering [20131039031]; Beijing Higher
   Institution Engineering Research Center for Power Battery and Chemical
   Energy Materials [2012039032]; National Natural Science Foundation of
   China [21443013]; Office of Vehicle Technologies, under the program of
   Vehicle Technology Program [DEAC02-98CH10886]
FX The authors greatly appreciate the financial support from National 863
   Program (2013AA050903) of China, Beijing Key Laboratory of Environmental
   Science and Engineering (20131039031), Beijing Higher Institution
   Engineering Research Center for Power Battery and Chemical Energy
   Materials (2012039032), National Natural Science Foundation of China
   (21443013). The work done at Brookhaven National Laboratory is supported
   by the Assistant Secretary for Energy Efficiency and Renewable Energy,
   Office of Vehicle Technologies, under the program of Vehicle Technology
   Program, under Contract Number DEAC02-98CH10886.
NR 36
TC 32
Z9 33
U1 25
U2 161
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
EI 1530-6992
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2015
VL 15
IS 1
BP 656
EP 661
DI 10.1021/nl5041594
PG 6
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied;
   Physics, Condensed Matter
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA AZ2TW
UT WOS:000348086100102
PM 25513887
ER

PT J
AU Sumner, LW
   Lei, Z
   Nikolau, BJ
   Saito, K
AF Sumner, Lloyd W.
   Lei, Zhentian
   Nikolau, Basil J.
   Saito, Kazuki
TI Modern plant metabolomics: advanced natural product gene discoveries,
   improved technologies, and future prospects
SO NATURAL PRODUCT REPORTS
LA English
DT Review
ID IONIZATION MASS-SPECTROMETRY; DESORPTION ELECTROSPRAY-IONIZATION;
   NUCLEAR-MAGNETIC-RESONANCE; ALIPHATIC GLUCOSINOLATE BIOSYNTHESIS;
   QUINOLIZIDINE ALKALOID BIOSYNTHESIS; TRANSCRIPTOME COEXPRESSION
   ANALYSIS; TRADITIONAL CHINESE MEDICINE; RICINOLEIC ACID BIOSYNTHESIS;
   FUNCTIONAL GENOMICS TOOL; QUANTITATIVE TRAIT LOCI
AB Plant metabolomics has matured and modern plant metabolomics has accelerated gene discoveries and the elucidation of a variety of plant natural product biosynthetic pathways. This review covers the approximate period of 2000 to 2014, and highlights specific examples of the discovery and characterization of novel genes and enzymes associated with the biosynthesis of natural products such as flavonoids, glucosinolates, terpenoids, and alkaloids. Additional examples of the integration of metabolomics with genome-based functional characterizations of plant natural products that are important to modern pharmaceutical technology are also reviewed. This article also provides a substantial review of recent technical advances in mass spectrometry imaging, nuclear magnetic resonance imaging, integrated LC-MS-SPE-NMR for metabolite identifications, and X-ray crystallography of microgram quantities for structural determinations. The review closes with a discussion on the future prospects of metabolomics related to crop species and herbal medicine.
C1 [Sumner, Lloyd W.; Lei, Zhentian] Samuel Roberts Noble Fdn Inc, Div Plant Biol, Ardmore, OK 73401 USA.
   [Nikolau, Basil J.] Iowa State Univ, Dept Biochem Biophys & Mol Biol, Ames, IA 50011 USA.
   [Nikolau, Basil J.] US DOE, Ames Lab, Ames, IA 50011 USA.
   [Saito, Kazuki] RIKEN, Ctr Sustainable Resource Sci, Tsurumi ku, Yokohama, Kanagawa 2300045, Japan.
   [Saito, Kazuki] Chiba Univ, Grad Sch Pharmaceut Sci, Chiba 2608675, Japan.
RP Sumner, LW (reprint author), Samuel Roberts Noble Fdn Inc, Div Plant Biol, 2510 Sam Noble Pkwy, Ardmore, OK 73401 USA.
EM lwsumner@noble.org
RI Saito, Kazuki/D-2670-2009; 
OI Saito, Kazuki/0000-0001-6310-5342; Sumner, Lloyd/0000-0002-4086-663X
FU Metabolomics for a Low Carbon Society program - US National Science
   Foundation IOS [1139489]; Metabolomics for a Low Carbon Society program
   - Japanese Science and Technology Agency (SICORP); National Science
   Foundation IOS [1340058]; NSF-JST Metabolomics for a Low Carbon Society
   Program; DBI [1126719]; U.S. Department of Energy, Office of Basic
   Energy Sciences, Division of Chemical Sciences, Geosciences, and
   Biosciences through the Ames Laboratory; U.S. Department of Energy
   [DE-AC02-07CH11358]
FX All the authors would like to acknowledge support from the Metabolomics
   for a Low Carbon Society program funded jointly by the US National
   Science Foundation IOS (Award #1139489) and the Japanese Science and
   Technology Agency (SICORP). The authors would also like to thank the
   National Science Foundation IOS Award #1340058 for funding a related
   Research Coordination Grant: Integrating and Coordinating a National and
   International Plant, Algae, and Microbial Metabolomics Research
   Coordination Network that is enabling greater interactions between the
   international scientists funded through the joint NSF-JST Metabolomics
   for a Low Carbon Society Program. LWS would like to acknowledge both the
   National Science Foundation, Major Research Instrumentation, DBI Award
   #1126719 and Bruker Daltonics/BioSpin; especially Aiko Barsch and Ulrich
   Braumann, for UHPLC-MS-SPE-NMR instrumentation support. BJN acknowledges
   the on-going support by the U.S. Department of Energy, Office of Basic
   Energy Sciences, Division of Chemical Sciences, Geosciences, and
   Biosciences through the Ames Laboratory. The Ames Laboratory is operated
   for the U.S. Department of Energy by Iowa State University under
   Contract no. DE-AC02-07CH11358.
NR 254
TC 41
Z9 45
U1 28
U2 146
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 2
BP 212
EP 229
DI 10.1039/c4np00072b
PG 18
WC Biochemistry & Molecular Biology; Chemistry, Medicinal; Chemistry,
   Organic
SC Biochemistry & Molecular Biology; Pharmacology & Pharmacy; Chemistry
GA CA6NO
UT WOS:000349031400002
PM 25342293
ER

PT J
AU Ackerman, PJ
   van de Lagemaat, J
   Smalyukh, II
AF Ackerman, Paul J.
   van de Lagemaat, Jao
   Smalyukh, Ivan I.
TI Self-assembly and electrostriction of arrays and chains of hopfion
   particles in chiral liquid crystals
SO NATURE COMMUNICATIONS
LA English
DT Article
ID ANISOTROPIC FLUIDS; COLLOIDAL CRYSTALS; VORTEX RINGS; KNOTS; SKYRMION;
   DEFECTS; DIFFRACTION; MICROSCOPY; MATTER; FIELD
AB Some of the most exotic condensed matter phases, such as twist grain boundary and blue phases in liquid crystals and Abrikosov phases in superconductors, contain arrays of topological defects in their ground state. Comprised of a triangular lattice of double-twist tubes of magnetization, the so-called 'A-phase' in chiral magnets is an example of a thermodynamically stable phase with topologically nontrivial solitonic field configurations referred to as two-dimensional skyrmions, or baby-skyrmions. Here we report that three-dimensional skyrmions in the form of double-twist tori called 'hopfions', or 'torons' when accompanied by additional self-compensating defects, self-assemble into periodic arrays and linear chains that exhibit electrostriction. In confined chiral nematic liquid crystals, this self-assembly is similar to that of liquid crystal colloids and originates from long-range elastic interactions between particle-like skyrmionic torus knots of molecular alignment field, which can be tuned from isotropic repulsive to weakly or highly anisotropic attractive by low-voltage electric fields.
C1 [Ackerman, Paul J.; van de Lagemaat, Jao; Smalyukh, Ivan I.] Univ Colorado, Dept Phys, Boulder, CO 80309 USA.
   [Ackerman, Paul J.; Smalyukh, Ivan I.] Univ Colorado, Dept Elect Comp & Energy Engn, Boulder, CO 80309 USA.
   [van de Lagemaat, Jao] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [van de Lagemaat, Jao; Smalyukh, Ivan I.] Natl Renewable Energy Lab, Renewable & Sustainable Energy Inst, Boulder, CO 80309 USA.
   [van de Lagemaat, Jao; Smalyukh, Ivan I.] Univ Colorado, Boulder, CO 80309 USA.
   [Smalyukh, Ivan I.] Univ Colorado, Liquid Crystal Mat Res Ctr, Boulder, CO 80309 USA.
   [Smalyukh, Ivan I.] Univ Colorado, Mat Sci & Engn Program, Boulder, CO 80309 USA.
RP Smalyukh, II (reprint author), Univ Colorado, Dept Phys, Boulder, CO 80309 USA.
EM ivan.smalyukh@colorado.edu
RI Smalyukh, Ivan/C-2955-2011; van de Lagemaat, Jao/J-9431-2012
OI Smalyukh, Ivan/0000-0003-3444-1966; 
FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of
   Basic Energy Sciences of the US Department of Energy
   [DE-AC36-08GO28308]; National Renewable Energy Laboratory
FX We thank A. Bogdanov, B. Chen, T. Lubensky and B. Senyuk for
   discussions. I.L.S. acknowledges hospitality of Isaac Newton Institute's
   program 'Mathematics of Liquid Crystals' and National Renewable Energy
   Laboratory during his sabbatical stay when part of this work was
   completed. We acknowledge support of the Division of Chemical Sciences,
   Geosciences, and Biosciences, Office of Basic Energy Sciences of the US
   Department of Energy under Contract No. DE-AC36-08GO28308 with the
   National Renewable Energy Laboratory (P.J.A., J.v.d.L. and I.I.S.).
NR 50
TC 16
Z9 16
U1 14
U2 80
PU NATURE PUBLISHING GROUP
PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 2041-1723
J9 NAT COMMUN
JI Nat. Commun.
PD JAN
PY 2015
VL 6
AR 6012
DI 10.1038/ncomms7012
PG 9
WC Multidisciplinary Sciences
SC Science & Technology - Other Topics
GA CA3NB
UT WOS:000348812400013
PM 25607778
ER

PT J
AU Chen, XJ
   Velmurugu, Y
   Zheng, GQ
   Park, B
   Shim, Y
   Kim, Y
   Liu, LL
   Van Houten, B
   He, C
   Ansari, A
   Min, JH
AF Chen, Xuejing
   Velmurugu, Yogambigai
   Zheng, Guanqun
   Park, Beomseok
   Shim, Yoonjung
   Kim, Youngchang
   Liu, Lili
   Van Houten, Bennett
   He, Chuan
   Ansari, Anjum
   Min, Jung-Hyun
TI Kinetic gating mechanism of DNA damage recognition by Rad4/XPC
SO NATURE COMMUNICATIONS
LA English
DT Article
ID NUCLEOTIDE EXCISION-REPAIR; UBIQUITIN LIGASE; SITE RECOGNITION; PROTEIN
   XPC; COMPLEX; GLYCOSYLASE; QUALITY; SEARCH; ENZYME; DISCRIMINATION
AB The xeroderma pigmentosum C (XPC) complex initiates nucleotide excision repair by recognizing DNA lesions before recruiting downstream factors. How XPC detects structurally diverse lesions embedded within normal DNA is unknown. Here we present a crystal structure that captures the yeast XPC orthologue (Rad4) on a single register of undamaged DNA. The structure shows that a disulphide-tethered Rad4 flips out normal nucleotides and adopts a conformation similar to that seen with damaged DNA. Contrary to many DNA repair enzymes that can directly reject non-target sites as structural misfits, our results suggest that Rad4/XPC uses a kinetic gating mechanism whereby lesion selectivity arises from the kinetic competition between DNA opening and the residence time of Rad4/XPC per site. This mechanism is further supported by measurements of Rad4-induced lesion-opening times using temperature-jump perturbation spectroscopy. Kinetic gating may be a general mechanism used by site-specific DNA-binding proteins to minimize time-consuming interrogations of non-target sites.
C1 [Chen, Xuejing; Park, Beomseok; Shim, Yoonjung; Min, Jung-Hyun] Univ Illinois, Dept Chem, Chicago, IL 60607 USA.
   [Velmurugu, Yogambigai; Ansari, Anjum] Univ Illinois, Dept Phys, Chicago, IL 60607 USA.
   [Zheng, Guanqun; He, Chuan] Univ Chicago, Inst Biophys Dynam, Dept Chem, Chicago, IL 60637 USA.
   [Kim, Youngchang] Argonne Natl Lab, Struct Biol Ctr, Biosci Div, Argonne, IL 60439 USA.
   [Liu, Lili; Van Houten, Bennett] Univ Pittsburgh, Sch Med, Dept Pharmacol & Chem Biol, Pittsburgh, PA 15213 USA.
   [Liu, Lili; Van Houten, Bennett] Univ Pittsburgh, Inst Canc, Pittsburgh, PA 15213 USA.
   [Ansari, Anjum] Univ Illinois, Dept Bioengn, Chicago, IL 60607 USA.
RP Ansari, A (reprint author), Univ Illinois, Dept Chem, 845 W Taylor St, Chicago, IL 60607 USA.
EM ansari@uic.edu; jhmin@uic.edu
FU Chicago Biomedical Consortium; Searle Funds at The Chicago Community
   Trust; NIH [GM071440, 1R01ES019566]; NSF [MCB-0721937, MCB-1158217];
   Chancellor's Discovery Fund; University of Illinois at Chicago; Research
   Open Access Publishing (ROAAP) Fund of the University of Illinois at
   Chicago
FX We thank the staff of the Advanced Photon Source LS-CAT and SBC-CAT
   beamlines for help with data collection. This work was funded by the
   Chicago Biomedical Consortium with support from the Searle Funds at The
   Chicago Community Trust (to C.H. and J.-H.M.), NIH grants GM071440 (to
   C.H.) and 1R01ES019566 (to B.V.H.), NSF grants MCB-0721937 and
   MCB-1158217 (to A.A.), the Chancellor's Discovery Fund (to A.A. and
   J.-H.M.) and a startup fund from the University of Illinois at Chicago
   (to J.-H.M.). The open access publishing fee for this article is
   supported in part by the Research Open Access Publishing (ROAAP) Fund of
   the University of Illinois at Chicago.
NR 45
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Z9 20
U1 3
U2 11
PU NATURE PUBLISHING GROUP
PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 2041-1723
J9 NAT COMMUN
JI Nat. Commun.
PD JAN
PY 2015
VL 6
AR 5849
DI 10.1038/ncomms6849
PG 10
WC Multidisciplinary Sciences
SC Science & Technology - Other Topics
GA CA1XE
UT WOS:000348701400002
PM 25562780
ER

PT J
AU Herranz, G
   Singh, G
   Bergeal, N
   Jouan, A
   Lesueur, J
   Gazquez, J
   Varela, M
   Scigaj, M
   Dix, N
   Sanchez, F
   Fontcuberta, J
AF Herranz, Gervasi
   Singh, Gyanendra
   Bergeal, Nicolas
   Jouan, Alexis
   Lesueur, Jerome
   Gazquez, Jaume
   Varela, Maria
   Scigaj, Mateusz
   Dix, Nico
   Sanchez, Florencio
   Fontcuberta, Josep
TI Engineering two-dimensional superconductivity and Rashba spin-orbit
   coupling in LaAlO3/SrTiO3 quantum wells by selective orbital occupancy
SO NATURE COMMUNICATIONS
LA English
DT Article
ID ELECTRON-GAS; SURFACE; SRTIO3(110); INTERFACES; FIELD; SYSTEMS; STATE
AB The discovery of two-dimensional electron gases (2DEGs) at oxide interfaces-involving electrons in narrow d-bands-has broken new ground, enabling the access to correlated states that are unreachable in conventional semiconductors based on s-and p-electrons. There is a growing consensus that emerging properties at these novel quantum wells-such as 2D superconductivity and magnetism-are intimately connected to specific orbital symmetries in the 2DEG sub-band structure. Here we show that crystal orientation allows selective orbital occupancy, disclosing unprecedented ways to tailor the 2DEG properties. By carrying out electrostatic gating experiments in LaAlO3/SrTiO3 wells of different crystal orientations, we show that the spatial extension and anisotropy of the 2D superconductivity and the Rashba spin-orbit field can be largely modulated by controlling the 2DEG sub-band filling. Such an orientational tuning expands the possibilities for electronic engineering of 2DEGs at LaAlO3/SrTiO3 interfaces.
C1 [Herranz, Gervasi; Gazquez, Jaume; Scigaj, Mateusz; Dix, Nico; Sanchez, Florencio; Fontcuberta, Josep] CSIC, ICMAB, Bellaterra 08193, Catalonia, Spain.
   [Singh, Gyanendra; Bergeal, Nicolas; Jouan, Alexis; Lesueur, Jerome] UPMC, PSL Univ, ESPCI ParisTech, CNRS,LPEM,UMR8213, F-75005 Paris, France.
   [Varela, Maria] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
   [Varela, Maria] Univ Complutense Madrid, GFMC, Dept Fis Aplicada 3, E-28040 Madrid, Spain.
   [Varela, Maria] Univ Complutense Madrid, Inst Pluridisciplinar, E-28040 Madrid, Spain.
   [Scigaj, Mateusz] Univ Autonoma Barcelona, Dept Fis, E-08193 Barcelona, Catalonia, Spain.
RP Herranz, G (reprint author), CSIC, ICMAB, Campus UAB, Bellaterra 08193, Catalonia, Spain.
EM gherranz@icmab.cat
RI Varela, Maria/E-2472-2014; Herranz, Gervasi/G-2770-2014; Scigaj,
   Mateusz/O-3396-2015; Fontcuberta, Josep /A-7114-2013; Sanchez,
   Florencio/L-5477-2013
OI Varela, Maria/0000-0002-6582-7004; Herranz, Gervasi/0000-0003-4633-4367;
   Scigaj, Mateusz/0000-0002-8703-948X; Sanchez,
   Florencio/0000-0002-5314-453X
FU Spanish project [MAT2011-29269-C03]; Generalitat de Catalunya [SGR 734];
   Region Ile-de-France in the frame-work of CNano IdF programme; U.S.
   Department of Energy (DOE), Basic Energy Sciences (BES), Materials
   Sciences and Engineering Division;  [RyC-2012-11709]
FX This work was supported by the Spanish MAT2011-29269-C03 project, the
   RyC-2012-11709 contract of J.G. and the Generalitat de Catalunya (2014
   SGR 734 project) and by the Region Ile-de-France in the frame-work of
   CNano IdF programme. The HRTEM microscopy work was in part conducted in
   the 'Laboratorio de Microscopias Avanzadas' at the Instituto de
   Nanociencia de Aragon-Universidad de Zaragoza. We acknowledge the
   LMA-INA for offering access to their instruments. J.G. is grateful to Dr
   A. Ibarra for the help at LMA-INA. Electron microscopy observations at
   ORNL were supported by the U.S. Department of Energy (DOE), Basic Energy
   Sciences (BES), Materials Sciences and Engineering Division.
NR 51
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Z9 21
U1 10
U2 103
PU NATURE PUBLISHING GROUP
PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 2041-1723
J9 NAT COMMUN
JI Nat. Commun.
PD JAN
PY 2015
VL 6
AR 6028
DI 10.1038/ncomms7028
PG 8
WC Multidisciplinary Sciences
SC Science & Technology - Other Topics
GA CA3TP
UT WOS:000348829800006
PM 25583368
ER

PT J
AU Huo, L
   Davis, I
   Liu, F
   Andi, B
   Esaki, S
   Iwaki, H
   Hasegawa, Y
   Orville, AM
   Liu, A
AF Huo, Lu
   Davis, Ian
   Liu, Fange
   Andi, Babak
   Esaki, Shingo
   Iwaki, Hiroaki
   Hasegawa, Yoshie
   Orville, Allen M.
   Liu, Aimin
TI Crystallographic and spectroscopic snapshots reveal a dehydrogenase in
   action
SO NATURE COMMUNICATIONS
LA English
DT Article
ID MITOCHONDRIAL ALDEHYDE DEHYDROGENASE;
   EPSILON-SEMIALDEHYDE-DECARBOXYLASE; SITE-DIRECTED MUTAGENESIS;
   QUINOLINIC ACID; KYNURENINE PATHWAY; ESCHERICHIA-COLI; CATALYSIS;
   DISEASE; TRYPTOPHAN; INTERMEDIATE
AB Aldehydes are ubiquitous intermediates in metabolic pathways and their innate reactivity can often make them quite unstable. There are several aldehydic intermediates in the metabolic pathway for tryptophan degradation that can decay into neuroactive compounds that have been associated with numerous neurological diseases. An enzyme of this pathway, 2-aminomuconate-6-semialdehyde dehydrogenase, is responsible for 'disarming' the final aldehydic intermediate. Here we show the crystal structures of a bacterial analogue enzyme in five catalytically relevant forms: resting state, one binary and two ternary complexes, and a covalent, thioacyl intermediate. We also report the crystal structures of a tetrahedral, thiohemiacetal intermediate, a thioacyl intermediate and an NAD(+)-bound complex from an active site mutant. These covalent intermediates are characterized by single-crystal and solution-state electronic absorption spectroscopy. The crystal structures reveal that the substrate undergoes an E/Z isomerization at the enzyme active site before an sp(3)-to-sp(2) transition during enzyme-mediated oxidation.
C1 [Huo, Lu; Davis, Ian; Liu, Fange; Esaki, Shingo; Liu, Aimin] Georgia State Univ, Dept Chem, Atlanta, GA 30303 USA.
   [Huo, Lu; Davis, Ian; Esaki, Shingo; Liu, Aimin] Georgia State Univ, Mol Basis Dis Area Focus Program, Atlanta, GA 30303 USA.
   [Andi, Babak; Orville, Allen M.] Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA.
   [Iwaki, Hiroaki; Hasegawa, Yoshie] Kansai Univ, Dept Life Sci & Biotechnol, Suita, Osaka 5648680, Japan.
   [Iwaki, Hiroaki; Hasegawa, Yoshie] Kansai Univ, ORDIST, Suita, Osaka 5648680, Japan.
   [Orville, Allen M.] Brookhaven Natl Lab, Dept Biosci, Upton, NY 11973 USA.
RP Liu, A (reprint author), Georgia State Univ, Dept Chem, Atlanta, GA 30303 USA.
EM Feradical@gsu.edu
RI Huo, Lu/O-7598-2016; Liu, Aimin/C-1572-2017; 
OI Liu, Aimin/0000-0002-4182-8176; Liu, Fange/0000-0002-3235-9996
FU National Science Foundation [CHE-0843537]; National Institutes of Health
   [GM108988, GM107529]; Georgia Research Alliance Distinguished Scientist
   Program; Molecular Basis of Disease Area of Focus graduate fellowship;
   Center for Diagnostics and Therapeutics; Georgia State University
   Dissertation Award; Mext Haiteku; Offices of Biological and
   Environmental Research award of the U.S. Department of Energy [FWP
   BO-70]; NIH [P41GM103473]; U.S. Department of Energy, Office of Science,
   Office of Basic Energy Sciences [W-31-109-Eng-38]; U.S. Department of
   Energy [DE-AC02-98CH10886]
FX This work was supported, in whole or in part, by the National Science
   Foundation grant CHE-0843537, National Institutes of Health grants
   GM108988 and GM107529 and Georgia Research Alliance Distinguished
   Scientist Program (A.L.), Molecular Basis of Disease Area of Focus
   graduate fellowship (L.H., I.D. and S.E.), Center for Diagnostics and
   Therapeutics (F.L.), Georgia State University Dissertation Award (L.H.)
   and funds from Mext Haiteku (Y.H.), Offices of Biological and
   Environmental Research award FWP BO-70 of the U.S. Department of Energy
   and NIH grant P41GM103473 (B.A. & A.M.O.). We thank Dr. Siming Wang for
   assistance with the mass spectrometry analysis and Dr. Donald Hamelberg
   for valuable discussions. X-ray data were collected at the Southeast
   Regional Collaborative Access Team (SER-CAT) 22-ID and 22-BM beamlines
   at the Advanced Photon Source, Argonne National Laboratory. Use of the
   Advanced Photon Source was supported by the U.S. Department of Energy,
   Office of Science, Office of Basic Energy Sciences, under Contract No.
   W-31-109-Eng-38. Single-crystal spectroscopy data were obtained at
   beamline X26-C of the National Synchrotron Light Source (NSLS),
   Brookhaven National Laboratory with the support of the U.S. Department
   of Energy under Contract No. DE-AC02-98CH10886.
NR 38
TC 5
Z9 5
U1 1
U2 4
PU NATURE PUBLISHING GROUP
PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 2041-1723
J9 NAT COMMUN
JI Nat. Commun.
PD JAN
PY 2015
VL 6
AR 5935
DI 10.1038/ncomms6935
PG 10
WC Multidisciplinary Sciences
SC Science & Technology - Other Topics
GA CA2MO
UT WOS:000348742700008
PM 25565451
ER

PT J
AU Lee, Y
   Liu, ZQ
   Heron, JT
   Clarkson, JD
   Hong, J
   Ko, C
   Biegalski, MD
   Aschauer, U
   Hsu, SL
   Nowakowski, ME
   Wu, J
   Christen, HM
   Salahuddin, S
   Bokor, JB
   Spaldin, NA
   Schlom, DG
   Ramesh, R
AF Lee, Yeonbae
   Liu, Z. Q.
   Heron, J. T.
   Clarkson, J. D.
   Hong, J.
   Ko, C.
   Biegalski, M. D.
   Aschauer, U.
   Hsu, S. L.
   Nowakowski, M. E.
   Wu, J.
   Christen, H. M.
   Salahuddin, S.
   Bokor, J. B.
   Spaldin, N. A.
   Schlom, D. G.
   Ramesh, R.
TI Large resistivity modulation in mixed-phase metallic systems
SO NATURE COMMUNICATIONS
LA English
DT Article
ID INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE
   METHOD; VALENT MANGANITES; ROOM-TEMPERATURE; SINGLE-CRYSTALS; BASIS-SET;
   FERH; TRANSITION; STRAIN
AB In numerous systems, giant physical responses have been discovered when two phases coexist; for example, near a phase transition. An intermetallic FeRh system undergoes a first-order antiferromagnetic to ferromagnetic transition above room temperature and shows two-phase coexistence near the transition. Here we have investigated the effect of an electric field to FeRh/PMN-PT heterostructures and report 8% change in the electrical resistivity of FeRh films. Such a 'giant' electroresistance (GER) response is striking in metallic systems, in which external electric fields are screened, and thus only weakly influence the carrier concentrations and mobilities. We show that our FeRh films comprise coexisting ferromagnetic and antiferromagnetic phases with different resistivities and the origin of the GER effect is the strain-mediated change in their relative proportions. The observed behaviour is reminiscent of colossal magnetoresistance in perovskite manganites and illustrates the role of mixed-phase coexistence in achieving large changes in physical properties with low-energy external perturbation.
C1 [Lee, Yeonbae; Clarkson, J. D.; Ko, C.; Hsu, S. L.; Wu, J.; Ramesh, R.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
   [Liu, Z. Q.; Biegalski, M. D.; Christen, H. M.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
   [Heron, J. T.; Schlom, D. G.] Cornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA.
   [Hong, J.; Nowakowski, M. E.; Salahuddin, S.; Bokor, J. B.] Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94720 USA.
   [Aschauer, U.; Spaldin, N. A.] ETH, CH-8093 Zurich, Switzerland.
   [Wu, J.; Bokor, J. B.; Ramesh, R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
   [Schlom, D. G.] Kavli Inst Cornell Nanoscale Sci, Ithaca, NY 14853 USA.
   [Ramesh, R.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
   [Ramesh, R.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Ramesh, R (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
EM rramesh@berkeley.edu
RI Liu, Zhiqi/N-6052-2014; Aschauer, Ulrich/C-1023-2009; Wu,
   Junqiao/G-7840-2011; Christen, Hans/H-6551-2013; Foundry,
   Molecular/G-9968-2014; Ko, Changhyun/E-1686-2011
OI Liu, Zhiqi/0000-0003-0492-9290; Aschauer, Ulrich/0000-0002-1165-6377;
   Wu, Junqiao/0000-0002-1498-0148; Christen, Hans/0000-0001-8187-7469; 
FU DARPA FENA-FAME; NSF [EEC-1160504]; NSF MRSEC through the Cornell Center
   for Materials Research [DMR-1120296]; Laboratory Directed Research and
   Development Program of ORNL; ORNL by the Scientific User Facilities
   Division, Office of Basic Energy Sciences, U.S. Department of Energy;
   DOD-ARO MURI; E3S; DARPA programmes; DOE [DE-AC02-05CH11231]
FX We acknowledge the support from the DARPA FENA-FAME and the NSF
   (Nanosystems Engineering Research Center for Translational Applications
   of Nanoscale Multiferroic Systems, Cooperative Agreement Award
   EEC-1160504). Work at Cornell University was supported in part by NSF
   MRSEC (DMR-1120296) through the Cornell Center for Materials Research.
   Work at the Oak Ridge National Laboratory (ORNL) was sponsored by the
   Laboratory Directed Research and Development Program of ORNL managed by
   UT-Battelle, LLC, for the U.S. Department of Energy, and performed at
   the Center for Nanophase Materials Sciences, which is sponsored at ORNL
   by the Scientific User Facilities Division, Office of Basic Energy
   Sciences, U. S. Department of Energy. We thank the support from DOD-ARO
   MURI, E3S and DARPA programmes. We are grateful to Dr. X. Renshaw Wang
   in MIT for the device schematic and Dr. D. Frank Ogletree for assisting
   with the nano-Auger analysis at the Molecular Foundry, which was
   supported by DOE under Contract No. DE-AC02-05CH11231.
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PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 2041-1723
J9 NAT COMMUN
JI Nat. Commun.
PD JAN
PY 2015
VL 6
AR 5959
DI 10.1038/ncomms6959
PG 7
WC Multidisciplinary Sciences
SC Science & Technology - Other Topics
GA CA3MO
UT WOS:000348811100003
PM 25564764
ER

PT J
AU Rahman, A
   Ashraf, A
   Xin, HL
   Tong, X
   Sutter, P
   Eisaman, MD
   Black, CT
AF Rahman, Atikur
   Ashraf, Ahsan
   Xin, Huolin
   Tong, Xiao
   Sutter, Peter
   Eisaman, Matthew D.
   Black, Charles T.
TI Sub-50-nm self-assembled nanotextures for enhanced broadband
   antireflection in silicon solar cells
SO NATURE COMMUNICATIONS
LA English
DT Article
ID ABSORPTION ENHANCEMENT; BLOCK-COPOLYMERS; CHAMBER WALLS; NANOSTRUCTURES;
   DEPOSITION; SURFACES; COATINGS; FILMS; SI; REFLECTION
AB Materials providing broadband light antireflection have applications as highly transparent window coatings, military camouflage, and coatings for efficiently coupling light into solar cells and out of light-emitting diodes. In this work, densely packed silicon nanotextures with feature sizes smaller than 50 nm enhance the broadband antireflection compared with that predicted by their geometry alone. A significant fraction of the nanotexture volume comprises a surface layer whose optical properties differ substantially from those of the bulk, providing the key to improved performance. The nanotexture reflectivity is quantitatively well-modelled after accounting for both its profile and changes in refractive index at the surface. We employ block copolymer self-assembly for precise and tunable nanotexture design in the range of similar to 10-70 nm across macroscopic solar cell areas. Implementing this efficient antireflection approach in crystalline silicon solar cells significantly betters the performance gain compared with an optimized, planar antireflection coating.
C1 [Rahman, Atikur; Xin, Huolin; Tong, Xiao; Sutter, Peter; Black, Charles T.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
   [Ashraf, Ahsan; Eisaman, Matthew D.] Brookhaven Natl Lab, Sustainable Energy Technol Dept, Upton, NY 11973 USA.
   [Ashraf, Ahsan; Eisaman, Matthew D.] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11794 USA.
   [Eisaman, Matthew D.] SUNY Stony Brook, Dept Elect & Comp Engn, Stony Brook, NY 11794 USA.
RP Black, CT (reprint author), SUNY Stony Brook, Dept Elect & Comp Engn, Stony Brook, NY 11794 USA.
EM ctblack@bnl.gov
RI Xin, Huolin/E-2747-2010
OI Xin, Huolin/0000-0002-6521-868X
FU US Department of Energy, Basic Energy Sciences at the Center for
   Functional Nanomaterials; Sustainable Energy Technologies Department
   [DE-AC02-98CH10886]
FX This research is supported by the US Department of Energy, Basic Energy
   Sciences at the Center for Functional Nanomaterials (A.R., H.X., X.T.,
   P.S. and C.B.) and the Sustainable Energy Technologies Department (A.A.
   and M.E.) under Contract No. DE-AC02-98CH10886. We thank Drs Eric Stach
   and Nanditha Dissanayake for helpful discussions.
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PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 2041-1723
J9 NAT COMMUN
JI Nat. Commun.
PD JAN
PY 2015
VL 6
AR 5963
DI 10.1038/ncomms6963
PG 6
WC Multidisciplinary Sciences
SC Science & Technology - Other Topics
GA CA3MO
UT WOS:000348811100007
PM 25607887
ER

PT J
AU Santodonato, LJ
   Zhang, Y
   Feygenson, M
   Parish, CM
   Gao, MC
   Weber, RJK
   Neuefeind, JC
   Tang, Z
   Liaw, PK
AF Santodonato, Louis J.
   Zhang, Yang
   Feygenson, Mikhail
   Parish, Chad M.
   Gao, Michael C.
   Weber, Richard J. K.
   Neuefeind, Joerg C.
   Tang, Zhi
   Liaw, Peter K.
TI Deviation from high-entropy configurations in the atomic distributions
   of a multi-principal-element alloy
SO NATURE COMMUNICATIONS
LA English
DT Article
ID INITIO MOLECULAR-DYNAMICS; MECHANICAL-PROPERTIES; HIGH-STRENGTH; RANGE
   ORDER; BEHAVIOR; LIQUID; PHASE; MICROSTRUCTURE; IRON; DIFFRACTION
AB The alloy-design strategy of combining multiple elements in near-equimolar ratios has shown great potential for producing exceptional engineering materials, often known as 'high-entropy alloys'. Understanding the elemental distribution, and, thus, the evolution of the configurational entropy during solidification, is undertaken in the present study using the Al1.3CoCr-CuFeNi model alloy. Here we show that, even when the material undergoes elemental segregation, precipitation, chemical ordering and spinodal decomposition, a significant amount of disorder remains, due to the distributions of multiple elements in the major phases. The results suggest that the high-entropy alloy-design strategy may be applied to a wide range of complex materials, and should not be limited to the goal of creating single-phase solid solutions.
C1 [Santodonato, Louis J.] Oak Ridge Natl Lab, Instrument & Source Div, Oak Ridge, TN 37831 USA.
   [Santodonato, Louis J.; Tang, Zhi; Liaw, Peter K.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.
   [Zhang, Yang] Univ Illinois, Dept Nucl Plasma & Radiol Engn, Urbana, IL 61801 USA.
   [Feygenson, Mikhail; Neuefeind, Joerg C.] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA.
   [Parish, Chad M.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
   [Gao, Michael C.] Natl Energy Technol Lab, Albany, OR 97321 USA.
   [Gao, Michael C.] URS Corp, Albany, OR 97321 USA.
   [Weber, Richard J. K.] Mat Dev Inc, Evanston, IL 60202 USA.
   [Weber, Richard J. K.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
RP Santodonato, LJ (reprint author), Oak Ridge Natl Lab, Instrument & Source Div, Oak Ridge, TN 37831 USA.
EM 8ls@ornl.gov; zhyang@illinois.edu; pliaw@utk.edu
RI Zhang, Yang/A-7975-2012; Neuefeind, Joerg/D-9990-2015; Feygenson,
   Mikhail /H-9972-2014; Parish, Chad/J-8381-2013; 
OI Zhang, Yang/0000-0002-7339-8342; Neuefeind, Joerg/0000-0002-0563-1544;
   Feygenson, Mikhail /0000-0002-0316-3265; Santodonato,
   Louis/0000-0002-4600-685X
FU Office of Basic Energy Sciences, US Department of Energy
   [DE-AC05-00OR22725]; UT-Battelle; LLC; U.S. Department of Energy (DOE)
   Office of Science User Facility operated for the DOE Office of Science
   by Argonne National Laboratory [DE-AC02-06CH11357]; DOE [DE-SC0004684];
   Innovative Processing and Technologies Program of the National Energy
   Technology Laboratory's (NETL) Strategic Center for Coal under the
   Research and Engineering Services (RES) [DE-FE-0004000]; Extreme Science
   and Engineering Discovery Environment (XSEDE) [DMR120048]; National
   Science Foundation [DMR-0909037, CMMI-0900291, CMMI-1100080]; Department
   of Energy (DOE) Office of Nuclear Energy's Nuclear Energy University
   Programs (NEUP) [00119262]; DOE Office of Fossil Energy, NETL
   [DE-FE0008855, DE-FE-0011194]; NSF; University of Tennessee; U.S. Army
   Office Project [W911NF-13-1-0438]; United States Government
FX We greatly appreciate the following support: Dr Daniel Miracle, Acting
   Chief Scientist at the U.S. Air Force Research Laboratory, gave
   scientific guidance and prevented us from committing the error of
   confusing mixing enthalpy with the enthalpy of formation. Dr Ashfia Huq,
   Instrument Scientist at the Oak Ridge National Laboratory (ORNL)
   Spallation Neutron Source (SNS), provided valuable instruction and
   guidance in the neutron diffraction data reduction and analyses. Dr
   Michael K. Miller, of the ORNL Materials Science and Technology
   Division, conducted APT studies. SNS scientific associates, John Carruth
   and Luke Heroux, provided expert technical assistance during the neutron
   experiments. SNS Sample Environment technicians, Bruce Hill and Cory
   Fletcher, played a major role in the development and set up of the
   aerodynamic sample levitator. Dr Lawrie Skinner and engineer, Ms Sonia
   Tumber, of Materials Development, Inc. (MDI), had key roles in the
   development of the levitator and set up of the neutron experiments. The
   instruction and guidance for conducting the high-energy synchrotron
   X-ray diffraction studies was given by Professor Wojciech Dmouski of The
   University of Tennessee and Dr Douglas Robinson of the Advanced Photon
   Source, Argonne National Laboratory. Professor Michael Widom at Carnegie
   Mellon University provided useful discussions on AIMD simulations.
   Neutron scattering and microscopy experiments were conducted at ORNL,
   through user programs at the SNS and Center for Nanophase Materials
   Sciences (CNMS) facilities, respectively, which are sponsored by the
   Office of Basic Energy Sciences, US Department of Energy under contract
   DE-AC05-00OR22725 with UT-Battelle, LLC. The synchrotron X-ray
   diffraction 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. The development of the aerodynamic
   levitator system was supported by DOE grant number DE-SC0004684. The
   present research was performed in support of the Innovative Processing
   and Technologies Program of the National Energy Technology Laboratory's
   (NETL) Strategic Center for Coal under the Research and Engineering
   Services (RES) contract DE-FE-0004000. Partial computing support was
   provided under The Extreme Science and Engineering Discovery Environment
   (XSEDE) Award No. DMR120048. The National Science Foundation
   (DMR-0909037, CMMI-0900291 and CMMI-1100080), the Department of Energy
   (DOE) Office of Nuclear Energy's Nuclear Energy University Programs
   (NEUP, grant #00119262) and the DOE Office of Fossil Energy, NETL
   (DE-FE0008855 and DE-FE-0011194), with Drs C.V. Cooper, A. Ardell, Z.M.
   Taleff, R.O. Jenseng Jr, L. Tian, V. Cedro, S. Lesica and S. Markovich
   as program managers, provided additional funding, particularly for
   P.K.L. (NSF) and the student (Z.T., DOE) at The University of Tennessee.
   P.K.L. very much appreciates the support from the U.S. Army Office
   Project (W911NF-13-1-0438) with the program manager, Dr S.N. Mathaudhu.
   This report was prepared as an account of work sponsored by an agency of
   the United States Government. Neither the United States Government nor
   any agency thereof, nor any of their employees, makes any warranty,
   express or implied, or assumes any legal liability or responsibility for
   the accuracy, completeness or usefulness of any information, apparatus,
   product or process disclosed, or represents that its use would not
   infringe privately owned rights.; Reference herein to any specific
   commercial product, process or service by trade name, trademark,
   manufacturer or otherwise does not necessarily constitute or imply its
   endorsement, recommendation or favouring 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.
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PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 2041-1723
J9 NAT COMMUN
JI Nat. Commun.
PD JAN
PY 2015
VL 6
AR 5964
DI 10.1038/ncomms6964
PG 13
WC Multidisciplinary Sciences
SC Science & Technology - Other Topics
GA CA3MO
UT WOS:000348811100008
PM 25601270
ER

PT J
AU Wessel, J
   Chu, AY
   Willems, SM
   Wang, S
   Yaghootkar, H
   Brody, JA
   Dauriz, M
   Hivert, MF
   Raghavan, S
   Lipovich, L
   Hidalgo, B
   Fox, K
   Huffman, JE
   An, P
   Lu, YC
   Rasmussen-Torvik, LJ
   Grarup, N
   Ehm, MG
   Li, L
   Baldridge, AS
   Stancakova, A
   Abrol, R
   Besse, CL
   Boland, A
   Bork-Jensen, J
   Fornage, M
   Freitag, DF
   Garcia, ME
   Guo, XQ
   Hara, K
   Isaacs, A
   Jakobsdottir, J
   Lange, LA
   Layton, JC
   Li, M
   Zhao, JH
   Meidtner, K
   Morrison, AC
   Nalls, MA
   Peters, MJ
   Sabater-Lleal, M
   Schurmann, C
   Silveira, A
   Smith, AV
   Southam, L
   Stoiber, MH
   Strawbridge, RJ
   Taylor, KD
   Varga, TV
   Allin, KH
   Amin, N
   Aponte, JL
   Aung, T
   Barbieri, C
   Bihlmeyer, NA
   Boehnke, M
   Bombieri, C
   Bowden, DW
   Burns, SM
   Chen, YN
   Chen, YD
   Cheng, CY
   Correa, A
   Czajkowski, J
   Dehghan, A
   Ehret, GB
   Eiriksdottir, G
   Escher, SA
   Farmaki, AE
   Franberg, M
   Gambaro, G
   Giulianini, F
   Goddard, WA
   Goel, A
   Gottesman, O
   Grove, ML
   Gustafsson, S
   Hai, Y
   Hallmans, G
   Heo, J
   Hoffmann, P
   Ikram, MK
   Jensen, RA
   Jorgensen, ME
   Jorgensen, T
   Karaleftheri, M
   Khor, CC
   Kirkpatrick, A
   Kraja, AT
   Kuusisto, J
   Lange, EM
   Lee, IT
   Lee, WJ
   Leong, A
   Liao, JM
   Liu, CY
   Liu, YM
   Lindgren, CM
   Linneberg, A
   Malerba, G
   Mamakou, V
   Marouli, E
   Maruthur, NM
   Matchan, A
   McKean-Cowdin, R
   McLeod, O
   Metcalf, GA
   Mohlke, KL
   Muzny, DM
   Ntalla, I
   Palmer, ND
   Pasko, D
   Peter, A
   Rayner, NW
   Renstrom, F
   Rice, K
   Sala, CF
   Sennblad, B
   Serafetinidis, I
   Smith, JA
   Soranzo, N
   Speliotes, EK
   Stahl, EA
   Stirrups, K
   Tentolouris, N
   Thanopoulou, A
   Torres, M
   Traglia, M
   Tsafantakis, E
   Javad, S
   Yanek, LR
   Zengini, E
   Becker, DM
   Bis, JC
   Brown, JB
   Cupples, LA
   Hansen, T
   Ingelsson, E
   Karter, AJ
   Lorenzo, C
   Mathias, RA
   Norris, JM
   Peloso, GM
   Sheu, WHH
   Toniolo, D
   Vaidya, D
   Varma, R
   Wagenknecht, LE
   Boeing, H
   Bottinger, EP
   Dedoussis, G
   Deloukas, P
   Ferrannini, E
   Franco, OH
   Franks, PW
   Gibbs, RA
   Gudnason, V
   Hamsten, A
   Harris, TB
   Hattersley, AT
   Hayward, C
   Hofman, A
   Jansson, JH
   Langenberg, C
   Launer, LJ
   Levy, D
   Oostra, BA
   O'Donnell, CJ
   O'Rahilly, S
   Padmanabhan, S
   Pankow, JS
   Polasek, O
   Province, MA
   Rich, SS
   Ridker, PM
   Rudan, I
   Schulze, MB
   Smith, BH
   Uitterlinden, AG
   Walker, M
   Watkins, H
   Wong, TY
   Zeggini, E
   Laakso, M
   Borecki, IB
   Chasman, DI
   Pedersen, O
   Psaty, BM
   Tai, ES
   van Duijn, CM
   Wareham, NJ
   Waterworth, DM
   Boerwinkle, E
   Kao, WHL
   Florez, JC
   Loos, RJF
   Wilson, JG
   Frayling, TM
   Siscovick, DS
   Dupuis, J
   Rotter, JI
   Meigs, JB
   Scott, RA
   Goodarzi, MO
   Sharp, SJ
   Forouhi, NG
   Kerrison, ND
   Lucarelli, DM
   Sims, M
   Barroso, I
   McCarthy, MI
   Arriola, L
   Balkau, B
   Barricarte, A
   Gonzalez, C
   Grioni, S
   Kaaks, R
   Key, TJ
   Navarro, C
   Nilsson, PM
   Overvad, K
   Palli, D
   Panico, S
   Quiros, JR
   Rolandsson, O
   Sacerdote, C
   Sanchez, MJ
   Slimani, N
   Tjonneland, A
   Tumino, R
   van der A, DL
   van der Schouw, YT
   Riboli, E
AF Wessel, Jennifer
   Chu, Audrey Y.
   Willems, Sara M.
   Wang, Shuai
   Yaghootkar, Hanieh
   Brody, Jennifer A.
   Dauriz, Marco
   Hivert, Marie-France
   Raghavan, Sridharan
   Lipovich, Leonard
   Hidalgo, Bertha
   Fox, Keolu
   Huffman, Jennifer E.
   An, Ping
   Lu, Yingchang
   Rasmussen-Torvik, Laura J.
   Grarup, Niels
   Ehm, Margaret G.
   Li, Li
   Baldridge, Abigail S.
   Stancakova, Alena
   Abrol, Ravinder
   Besse, Celine
   Boland, Anne
   Bork-Jensen, Jette
   Fornage, Myriam
   Freitag, Daniel F.
   Garcia, Melissa E.
   Guo, Xiuqing
   Hara, Kazuo
   Isaacs, Aaron
   Jakobsdottir, Johanna
   Lange, Leslie A.
   Layton, Jill C.
   Li, Man
   Zhao, Jing Hua
   Meidtner, Karina
   Morrison, Alanna C.
   Nalls, Mike A.
   Peters, Marjolein J.
   Sabater-Lleal, Maria
   Schurmann, Claudia
   Silveira, Angela
   Smith, Albert V.
   Southam, Lorraine
   Stoiber, Marcus H.
   Strawbridge, Rona J.
   Taylor, Kent D.
   Varga, Tibor V.
   Allin, Kristine H.
   Amin, Najaf
   Aponte, Jennifer L.
   Aung, Tin
   Barbieri, Caterina
   Bihlmeyer, Nathan A.
   Boehnke, Michael
   Bombieri, Cristina
   Bowden, Donald W.
   Burns, Sean M.
   Chen, Yuning
   Chen, Yii-Deri
   Cheng, Ching-Yu
   Correa, Adolfo
   Czajkowski, Jacek
   Dehghan, Abbas
   Ehret, Georg B.
   Eiriksdottir, Gudny
   Escher, Stefan A.
   Farmaki, Aliki-Eleni
   Franberg, Mattias
   Gambaro, Giovanni
   Giulianini, Franco
   Goddard, William A., III
   Goel, Anuj
   Gottesman, Omri
   Grove, Megan L.
   Gustafsson, Stefan
   Hai, Yang
   Hallmans, Goeran
   Heo, Jiyoung
   Hoffmann, Per
   Ikram, Mohammad K.
   Jensen, Richard A.
   Jorgensen, Marit E.
   Jorgensen, Torben
   Karaleftheri, Maria
   Khor, Chiea C.
   Kirkpatrick, Andrea
   Kraja, Aldi T.
   Kuusisto, Johanna
   Lange, Ethan M.
   Lee, I. T.
   Lee, Wen-Jane
   Leong, Aaron
   Liao, Jiemin
   Liu, Chunyu
   Liu, Yongmei
   Lindgren, Cecilia M.
   Linneberg, Allan
   Malerba, Giovanni
   Mamakou, Vasiliki
   Marouli, Eirini
   Maruthur, Nisa M.
   Matchan, Angela
   McKean-Cowdin, Roberta
   McLeod, Olga
   Metcalf, Ginger A.
   Mohlke, Karen L.
   Muzny, Donna M.
   Ntalla, Ioanna
   Palmer, Nicholette D.
   Pasko, Dorota
   Peter, Andreas
   Rayner, Nigel W.
   Renstroem, Frida
   Rice, Ken
   Sala, Cinzia F.
   Sennblad, Bengt
   Serafetinidis, Ioannis
   Smith, Jennifer A.
   Soranzo, Nicole
   Speliotes, Elizabeth K.
   Stahl, Eli A.
   Stirrups, Kathleen
   Tentolouris, Nikos
   Thanopoulou, Anastasia
   Torres, Mina
   Traglia, Michela
   Tsafantakis, Emmanouil
   Javad, Sundas
   Yanek, Lisa R.
   Zengini, Eleni
   Becker, Diane M.
   Bis, Joshua C.
   Brown, James B.
   Cupples, L. Adrienne
   Hansen, Torben
   Ingelsson, Erik
   Karter, Andrew J.
   Lorenzo, Carlos
   Mathias, Rasika A.
   Norris, Jill M.
   Peloso, Gina M.
   Sheu, Wayne H. -H.
   Toniolo, Daniela
   Vaidya, Dhananjay
   Varma, Rohit
   Wagenknecht, Lynne E.
   Boeing, Heiner
   Bottinger, Erwin P.
   Dedoussis, George
   Deloukas, Panos
   Ferrannini, Ele
   Franco, Oscar H.
   Franks, Paul W.
   Gibbs, Richard A.
   Gudnason, Vilmundur
   Hamsten, Anders
   Harris, Tamara B.
   Hattersley, Andrew T.
   Hayward, Caroline
   Hofman, Albert
   Jansson, Jan-Hakan
   Langenberg, Claudia
   Launer, Lenore J.
   Levy, Daniel
   Oostra, Ben A.
   O'Donnell, Christopher J.
   O'Rahilly, Stephen
   Padmanabhan, Sandosh
   Pankow, James S.
   Polasek, Ozren
   Province, Michael A.
   Rich, Stephen S.
   Ridker, Paul M.
   Rudan, Igor
   Schulze, Matthias B.
   Smith, Blair H.
   Uitterlinden, Andre G.
   Walker, Mark
   Watkins, Hugh
   Wong, Tien Y.
   Zeggini, Eleftheria
   Laakso, Markku
   Borecki, Ingrid B.
   Chasman, Daniel I.
   Pedersen, Oluf
   Psaty, Bruce M.
   Tai, E. Shyong
   van Duijn, Cornelia M.
   Wareham, Nicholas J.
   Waterworth, Dawn M.
   Boerwinkle, Eric
   Kao, W. H. Linda
   Florez, Jose C.
   Loos, Ruth J. F.
   Wilson, James G.
   Frayling, Timothy M.
   Siscovick, David S.
   Dupuis, Josee
   Rotter, Jerome I.
   Meigs, James B.
   Scott, Robert A.
   Goodarzi, Mark O.
   Sharp, Stephen J.
   Forouhi, Nita G.
   Kerrison, Nicola D.
   Lucarelli, Debora M. E.
   Sims, Matt
   Barroso, Ines
   McCarthy, Mark I.
   Arriola, Larraitz
   Balkau, Beverley
   Barricarte, Aurelio
   Gonzalez, Carlos
   Grioni, Sara
   Kaaks, Rudolf
   Key, Timothy J.
   Navarro, Carmen
   Nilsson, Peter M.
   Overvad, Kim
   Palli, Domenico
   Panico, Salvatore
   Quiros, J. Ramon
   Rolandsson, Olov
   Sacerdote, Carlotta
   Sanchez, Maria-Jose
   Slimani, Nadia
   Tjonneland, Anne
   Tumino, Rosario
   van der A, Daphne L.
   van der Schouw, Yvonne T.
   Riboli, Elio
CA The EPIC-InterAct Consortium
TI Low-frequency and rare exome chip variants associate with fasting
   glucose and type 2 diabetes susceptibility
SO NATURE COMMUNICATIONS
LA English
DT Article
ID GLUCAGON-LIKE PEPTIDE-1; GENOME-WIDE ASSOCIATION; RECEPTOR GENE;
   TRIGLYCERIDE LEVELS; GERMLINE MUTATIONS; INSULIN-RESISTANCE; CODING
   VARIATION; GLYCEMIC TRAITS; SEQUENCING DATA; PLASMA-GLUCOSE
AB Fasting glucose and insulin are intermediate traits for type 2 diabetes. Here we explore the role of coding variation on these traits by analysis of variants on the HumanExome BeadChip in 60,564 non-diabetic individuals and in 16,491 T2D cases and 81,877 controls. We identify a novel association of a low-frequency nonsynonymous SNV in GLP1R (A316T; rs10305492; MAF = 1.4%) with lower FG (beta = -0.09 +/- 0.01 mmol l(-1), P = 3.4 x 10(-12)), T2D risk (OR[95% CI] = 0.86[0.76-0.96], P = 0.010), early insulin secretion (beta = -0.07 +/- 0.035 pmol(insulin) mmol(glucose)(-1), P = 0.048), but higher 2-h glucose (beta = 0.16 +/- 0.05 mmol l(-1), P = 4.3 x 10(-4)). We identify a gene-based association with FG at G6PC2 (p(SKAT) = 6.8 x 10(-6)) driven by four rare protein-coding SNVs (H177Y, Y207S, R283X and S324P). We identify rs651007 (MAF = 20%) in the first intron of ABO at the putative promoter of an antisense lncRNA, associating with higher FG (beta = 0.02 +/- 0.004 mmol l(-1), P = 1.3 x 10(-8)). Our approach identifies novel coding variant associations and extends the allelic spectrum of variation underlying diabetes-related quantitative traits and T2D susceptibility.
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RP Wessel, J (reprint author), Fairbanks Sch Publ Hlth, Dept Epidemiol, Indianapolis, IN 46202 USA.
EM robert.scott@mrc-epid.cam.ac.uk; mark.goodarzi@cshs.org
RI Gudnason, Vilmundur/K-6885-2015; Polasek, Ozren/B-6002-2011; Smith,
   Albert/K-5150-2015; SANCHEZ-PEREZ, MARIA JOSE/D-1087-2011; Grarup,
   Niels/K-2807-2015; Schurmann, Claudia/L-1204-2016; Deloukas,
   Panos/B-2922-2013; Padmanabhan, Sandosh/S-3963-2016; Dauriz,
   Marco/S-5843-2016; Grioni, Sara/K-5320-2016; 
OI Gudnason, Vilmundur/0000-0001-5696-0084; Polasek,
   Ozren/0000-0002-5765-1862; Smith, Albert/0000-0003-1942-5845;
   SANCHEZ-PEREZ, MARIA JOSE/0000-0003-4817-0757; Grarup,
   Niels/0000-0001-5526-1070; Schurmann, Claudia/0000-0003-4158-9192;
   Deloukas, Panos/0000-0001-9251-070X; Dauriz, Marco/0000-0002-5542-5941;
   Grioni, Sara/0000-0002-5891-8426; Franks, Paul/0000-0002-0520-7604;
   Soranzo, Nicole/0000-0003-1095-3852; Meidtner,
   Karina/0000-0001-5810-4062; Hattersley, Andrew/0000-0001-5620-473X;
   Dehghan, Abbas/0000-0001-6403-016X; Linneberg,
   Allan/0000-0002-0994-0184; Sabater Lleal, Maria/0000-0002-0128-379X;
   Schulze, Matthias B./0000-0002-0830-5277; Sacerdote,
   Carlotta/0000-0002-8008-5096; Forouhi, Nita/0000-0002-5041-248X;
   Jorgensen, Torben/0000-0001-9453-2830; Watkins,
   Hugh/0000-0002-5287-9016; Khor, Chiea Chuen/0000-0002-1128-4729; Varga,
   Tibor/0000-0002-2383-699X; Smith, Blair/0000-0002-5362-9430; Vaidya,
   Dhananjay/0000-0002-7164-1601; Smith, Jennifer/0000-0002-3575-5468; Tai,
   E Shyong/0000-0003-2929-8966; Pankow, James/0000-0001-7076-483X;
   Strawbridge, Rona/0000-0001-8506-3585; Malerba,
   Giovanni/0000-0001-8705-8560; THANOPOULOU,
   ANASTASIA/0000-0002-2902-8053; Peters, Marjolein/0000-0003-3167-9063;
   Padmanabhan, Sandosh/0000-0003-3869-5808; Zeggini,
   Eleftheria/0000-0003-4238-659X; Wessel, Jennifer/0000-0002-7031-0085
FU NIH through the American Recovery and Reinvestment Act [5RC2HL102419];
   Eric Boerwinkle on behalf of the Atherosclerosis Risk in Communities
   (ARIC) Study; NHLBI [HHSN268201200036C, HHSN268200800007C, N01HC55222,
   N01HC85079, N01HC85080, N01HC85081, N01HC85082, N01HC85083, N01HC85086,
   HL080295, HL087652, HL103612, HL068986, N02-HL-6-4278]; CHARGE
   infrastructure grant [HL105756]; LDRD [14-200, 4R00HG006698-03]; NIA
   [N01-AG-12100, N01AG62101, N01AG62103, N01AG62106, 1R01AG032098-01A1];
   NEI; NIDCD; NIA Intramural Research Program; Hjartavernd (the Icelandic
   Heart Association); Althingi (the Icelandic Parliament); National Heart,
   Lung, and Blood Institute (NHLBI) [HHSN268201100005C, HHSN268201100006C,
   HHSN268201100007C, HHSN268201100008C, HHSN268201100009C,
   HHSN268201100010C, HHSN268201100011C, HHSN268201100012C, R01HL087641,
   R01HL59367, R01HL086694, N01-HC-95159, N01-HC-95169, RR-024156];
   National Human Genome Research Institute [U01HG004402]; National
   Institutes of Health [HHSN268200625226C, U01-HG004729, R01-HL093029,
   R01-HL084099]; NIH Roadmap for Medical Research; National Heart, Lung,
   and Blood Institute; University of Alabama at Birmingham
   [HHSN268201300025C, HHSN268201300026C]; Northwestern University
   [HHSN268201300027C]; University of Minnesota [HHSN268201300028C]; Kaiser
   Foundation Research Institute [HHSN268201300029C]; Johns Hopkins
   University School of Medicine [HHSN268200900041C]; Intramural Research
   Program of the National Institute on Aging; Chinese-American Eye Study
   (CHES) [EY017337]; Research to Prevent Blindness; Genetics of Latinos
   Diabetic Retinopathy (GOLDR) [EY14684]; National Institute of
   Neurological Disorders and Stroke (NINDS); National Institute on Aging
   (NIA) [AG023629]; National Center for Advancing Translational Sciences;
   CTSI [UL1TR000124]; National Institute of Diabetes and Digestive and
   Kidney Disease Diabetes Research Center (DRC) [DK063491];
   GlaxoSmithKline; Faculty of Biology and Medicine of Lausanne,
   Switzerland; Swiss National Science Foundation [3200B0-105993,
   33CSCO-122661]; GlaxoSmithKline (Drug Discovery-Verona, RD); Medical
   Research Council UK; Ministry of Science, Education and Sport in the
   Republic of Croatia [108-1080315-0302]; South West NHS Research and
   Development; Exeter NHS Research and Development; Darlington Trust;
   Peninsula NIHR Clinical Research Facility at the University of Exeter;
   European Research Council [SZ-245 50371-GLUCOSEGENES-FP7-IDEAS-ERC,
   ERC-2011-StG 280559-SEPI]; German Federal Ministry of Education and
   Research (BMBF); Federal Ministry of Science, Germany [01 EA 9401];
   European Union [SOC 95201408 05 F02]; German Cancer Aid [70-2488-Ha I];
   European Community [SOC 98200769 05 F02]; Netherlands Organization for
   Scientific Research (NWO); NWO; Russian Foundation for Basic research
   [047.016.009, 047.017.043]; Erasmus MC; Centre for Medical Systems
   Biology (CMSB; National Genomics Initiative); ZonMw [91111025]; NIH from
   NHLBI [R01-HL-087700, R01-HL-088215]; NIH from NIDDK [R01-DK-8925601,
   R01-DK-075681]; Medical Research Council [MC_U106179471, G0700931];
   Wellcome Trust [098051, WT098051, WT091310, 084723/Z/08/Z]; National
   Heart, Lung and Blood Institute Division of Intramural Research;
   National Institute for Diabetes and Digestive and Kidney Diseases
   (NIDDK) [R01 DK078616, R01DK079888, P30DK063491]; NIDDK [K24 DK080140];
   American Diabetes Association Mentor-Based Postdoctoral Fellowship
   [7-09-MN-32]; Canadian Diabetes Association Research Fellowship Award;
   University of Verona, Italy; NIDDK Research Career Award [K23 DK65978];
   Massachusetts General Hospital Physician Scientist Development Award;
   Doris Duke Charitable Foundation Clinical Scientist Development Award;
   Swedish Heart-Lung Foundation; Umea Medical Research Foundation;
   Vasterbotten County Council; NIH grants through the National Heart,
   Lung, and Blood Institute [HL58625-01A1, HL59684, HL071025-01A1,
   U01HL72518, HL112064, HL087698]; National Institute of Nursing Research
   [NR0224103]; U.S. Federal Government from the National Heart, Lung, and
   Blood Institute [HHSN268201100037C]; Novo Nordisk; Swedish Research
   Council; Pahlssons Foundation; Heart Foundation of Northern Sweden;
   Swedish Heart Lung Foundation; Skane Regional Health Authority; Swedish
   Diabetes Association; Chief Scientist Office of the Scottish Government
   Health Directorates [CZD/16/6]; Scottish Funding Council; Faculty of
   Biology and Medicine of Lausanne; Intramural Research Program of the
   NIH, National Institute on Aging [Z01 AG000949-02, Z01 AG007390-07];
   Timber Merchant Vilhelm Bang's Foundation; Danish Heart Foundation
   [07-10-R61-A1754-B838-22392F]; Health Insurance Foundation (Helsefonden)
   [2012B233]; EU FP7 [257082, HEALTH-F5-2011-282510]; Danish Research
   Council; Danish Centre for Health Technology Assessment; Novo Nordisk
   Inc.; Research Foundation of Copenhagen County; Ministry of Internal
   Affairs and Health; Danish Heart Foundation; Danish Pharmaceutical
   Association; Augustinus Foundation; Ib Henriksen Foundation; Becket
   Foundation; Danish Diabetes Association; Lundbeck Foundation; Novo
   Nordisk Foundation; EU FP6 programme [LSHM_CT_2006_037197]; Andrea and
   Charles Bronfman Philanthropies; Department of Scientific Computing at
   the Icahn School of Medicine at Mount Sinai; National Institute of
   Diabetes and Digestive and Kidney Diseases [HL060944, HL061019,
   HL060919, HL047887, HL047889, HL047890, HL47902]; National Heart, Lung
   and Blood Institute [HHSN268201300046C, HHSN268201300047C,
   HHSN268201300048C, HHSN268201300049C, HHSN268201300050C]; National
   Institute on Minority Health and Health Disparities; NHLBI of the
   National Institutes of Health [R01HL107816]; National Institute for
   Health Research Comprehensive Biomedical Research Centre Imperial
   College Healthcare NHS Trust; British Heart Foundation [SP/04/002];
   National Institute for Health Research [RP-PG-0407-10371]; United States
   Environmental Protection Agency (EPA) [RD83169701]; National Center for
   Advancing Translational Sciences [UL1-TR000124]; Cedars-Sinai Winnick
   Clinical Scholars Award; Academy of Finland [77299, 124243]; NIH
   [DK062370, DK093757, DK072193]; Diabetes UK; Magnus Bergvall Foundation;
   Foundation for Old Servants; Tore Nilsson foundation; Fredrik and Ingrid
   Thuring foundation; Ake-wiberg Foundation; Karolinska Institutet
   Foundation; Swedish e-science Research Center (SeRC); EU
   [QLG1-CT-2001-01252]; AstraZeneca (Sweden); European Union grant
   [QLG1-CT-2001-01252]; AstraZeneca; Boehringer-Ingelheim; LillyCo;
   Research Institute for Diseases in the Elderly [014-93-015; RIDE2];
   Netherlands Genomics Initiative (NGI)/Netherlands Organization for
   Scientific Research (NWO) [050-060-810]; CHANCES [242244]; Erasmus
   Medical Center; Erasmus University Rotterdam; Netherlands Organization
   for the Health Research and Development (ZonMw); Research Institute for
   Diseases in the Elderly (RIDE); Ministry of Education, Culture and
   Science; Ministry for Health, Welfare and Sports; European Commission
   (DG XII); Municipality of Rotterdam; NWO grant veni (veni) [916.12.154];
   EUR Fellowship; Foundation for Strategic Research; Swedish Research
   Council [8691, 12660, 20653]; European Commission [LSHM-CT-2007-037273];
   Knut and Alice Wallenberg Foundation; Torsten and Ragnar Soderberg
   Foundation; Strategic Cardiovascular and Diabetes Programmes of
   Karolinska Institutet; Stockholm County Council [560183]; National
   Medical Research Council (NMRC), Singapore [0796/2003, IRG07nov013,
   IRG09nov014, NMRC 1176/2008, STaR/0003/2008, CG/SERI/2010]; Biomedical
   Research Council (BMRC), Singapore [08/1/35/19/550, 09/1/35/19/616];
   European Union (European Social Fund-ESF); National Strategic Reference
   Framework (NSRF); Uppsala University; Knut och Alice Wallenberg
   Foundation; European Research Council; Swedish Diabetes Foundation
   [2013-024]; Swedish Heart-Lung Foundation [20120197]; Wellcome Trust
   Research Career Development Fellowship [086596/Z/08/Z]; Fondazione
   Compagnia di San Paolo-Torino; Fondazione Cariplo-Milano; Italian
   Ministry of Health Progetto Finalizzato; Italian Ministry of Health
   Progetto [CCM 2010, PRIN 2009]; National Heart, Lung, and Blood
   Institute [HL043851, HL080467]; National Cancer Institute [CA047988];
   Donald W. Reynolds Foundation; Fondation Leducq;  [HL120393]; 
   [UL1RR025005];  [M01-RR000052];  [DK081350];  [HG007112]; 
   [R01HL071051];  [R01HL071205];  [R01HL071250];  [R01HL071251]; 
   [R01HL071252];  [R01HL071258];  [R01HL071259]
FX CHARGE: Funding support for 'Building on GWAS for NHLBI-diseases: the
   U.S. CHARGE consortium' was provided by the NIH through the American
   Recovery and Reinvestment Act of 2009 (ARRA) (5RC2HL102419). Sequence
   data for 'Building on GWAS for NHLBI-diseases: the U.S. CHARGE
   consortium' was provided by Eric Boerwinkle on behalf of the
   Atherosclerosis Risk in Communities (ARIC) Study, L. Adrienne Cupples,
   principal investigator for the Framingham Heart Study, and Bruce Psaty,
   principal investigator for the Cardiovascular Health Study. Sequencing
   was carried out at the Baylor Genome Center (U54 HG003273). Further
   support came from HL120393, 'Rare variants and NHLBI traits in deeply
   phenotyped cohorts' (Bruce Psaty, principal investigator). Supporting
   funding was also provided by NHLBI with the CHARGE infrastructure grant
   HL105756. In addition, M.J.P. was supported through the 2014 CHARGE
   Visiting Fellow grant-HL105756, Dr Bruce Psaty, PI.; ENCODE: ENCODE
   collaborators Ben Brown and Marcus Stoiber were supported by the LDRD#
   14-200 (B.B. and M.S.) and 4R00HG006698-03 (B.B.) grants.; AGES: This
   study has been funded by NIA contract N01-AG-12100 with contributions
   from NEI, NIDCD and NHLBI, the NIA Intramural Research Program,
   Hjartavernd (the Icelandic Heart Association) and the Althingi (the
   Icelandic Parliament).; ARIC: The Atherosclerosis Risk in Communities
   (ARIC) Study is carried out as a collaborative study supported by
   National Heart, Lung, and Blood Institute (NHLBI) contracts
   (HHSN268201100005C, HHSN268201100006C, HHSN268201100007C,
   HHSN268201100008C, HHSN268201100009C, HHSN268201100010C,
   HHSN268201100011C and HHSN268201100012C), R01HL087641, R01HL59367 and
   R01HL086694; National Human Genome Research Institute contract
   U01HG004402; and National Institutes of Health contract
   HHSN268200625226C. We thank the staff and participants of the ARIC study
   for their important contributions. Infrastructure was partly supported
   by Grant Number UL1RR025005, a component of the National Institutes of
   Health and NIH Roadmap for Medical Research.; CARDIA: The CARDIA Study
   is conducted and supported by the National Heart, Lung, and Blood
   Institute in collaboration with the University of Alabama at Birmingham
   (HHSN268201300025C & HHSN268201300026C), Northwestern University
   (HHSN268201300027C), University of Minnesota (HHSN268201300028C), Kaiser
   Foundation Research Institute (HHSN268201300029C), and Johns Hopkins
   University School of Medicine (HHSN268200900041C). CARDIA is also
   partially supported by the Intramural Research Program of the National
   Institute on Aging. Exome chip genotyping and data analyses were funded
   in part by grants U01-HG004729, R01-HL093029 and R01-HL084099 from the
   National Institutes of Health to Dr Myriam Fornage. This manuscript has
   been reviewed by CARDIA for scientific content.; CHES: This work was
   supported in part by The Chinese-American Eye Study (CHES) grant
   EY017337, an unrestricted departmental grant from Research to Prevent
   Blindness, and the Genetics of Latinos Diabetic Retinopathy (GOLDR)
   Study grant EY14684.; CHS: This CHS research was supported by NHLBI
   contracts HHSN268201200036C, HHSN268200800007C, N01HC55222, N01HC85079,
   N01HC85080, N01HC85081, N01HC85082, N01HC85083, N01HC85086; and NHLBI
   grants HL080295, HL087652, HL103612, HL068986 with additional
   contribution from the National Institute of Neurological Disorders and
   Stroke (NINDS). Additional support was provided through AG023629 from
   the National Institute on Aging (NIA). A full list of CHS investigators
   and institutions can be found at http://www.chs-nhlbi.org/pi.htm. The
   provision of genotyping data was supported in part by the National
   Center for Advancing Translational Sciences, CTSI grant UL1TR000124, and
   the National Institute of Diabetes and Digestive and Kidney Disease
   Diabetes Research Center (DRC) grant DK063491 to the Southern California
   Diabetes Endocrinology Research Center. The content is solely the
   responsibility of the authors and does not necessarily represent the
   official views of the National Institutes of Health.; The CoLaus Study:
   We thank the co-primary investigators of the CoLaus study, Gerard Waeber
   and Peter Vollenweider, and the PI of the PsyColaus Study Martin
   Preisig. We gratefully acknowledge Yolande Barreau, Anne-Lise Bastian,
   Binasa Ramic, Martine Moranville, Martine Baumer, Marcy Sagette, Jeanne
   Ecoffey and Sylvie Mermoud for their role in the CoLaus data collection.
   The CoLaus study was supported by research grants from GlaxoSmithKline
   and from the Faculty of Biology and Medicine of Lausanne, Switzerland.
   The PsyCoLaus study was supported by grants from the Swiss National
   Science Foundation (#3200B0-105993) and from GlaxoSmithKline (Drug
   Discovery-Verona, R&D).; CROATIA-Korcula: The CROATIA-Korcula study
   would like to acknowledge the invaluable contributions of the
   recruitment team in Korcula, the administrative teams in Croatia and
   Edinburgh and the people of Korcula. Exome array genotyping was
   performed at the Wellcome Trust Clinical Research Facility Genetics Core
   at Western General Hospital, Edinburgh, UK. The CROATIA-Korcula study on
   the Croatian island of Korucla was supported through grants from the
   Medical Research Council UK and the Ministry of Science, Education and
   Sport in the Republic of Croatia (number 108-1080315-0302).; EFSOCH: We
   are extremely grateful to the EFSOCH study participants and the EFSOCH
   study team. The opinions given in this paper do not necessarily
   represent those of NIHR, the NHS or the Department of Health. The EFSOCH
   study was supported by South West NHS Research and Development, Exeter
   NHS Research and Development, the Darlington Trust, and the Peninsula
   NIHR Clinical Research Facility at the University of Exeter. Timothy
   Frayling, PI, is supported by the European Research Council grant:
   SZ-245 50371-GLUCOSEGENES-FP7-IDEAS-ERC.; EPIC-Potsdam: We thank all
   EPIC-Potsdam participants for their invaluable contribution to the
   study. The study was supported in part by a grant from the German
   Federal Ministry of Education and Research (BMBF) to the German Center
   for Diabetes Research (DZD e.V.). The recruitment phase of the
   EPIC-Potsdam study was supported by the Federal Ministry of Science,
   Germany (01 EA 9401) and the European Union (SOC 95201408 05 F02). The
   follow-up of the EPIC-Potsdam study was supported by German Cancer Aid
   (70-2488-Ha I) and the European Community (SOC 98200769 05 F02).
   Furthermore, we thank Ellen Kohlsdorf for data management as well as the
   follow-up team headed by Dr Manuala Bergmann for case ascertainment.;
   ERF: The ERF study was supported by grants from the Netherlands
   Organization for Scientific Research (NWO) and a joint grant from NWO
   and the Russian Foundation for Basic research (Pionier, 047.016.009,
   047.017.043), Erasmus MC, and the Centre for Medical Systems Biology
   (CMSB; National Genomics Initiative). Exome sequencing analysis in ERF
   was supported by the ZonMw grant (91111025).; For the ERF Study, we are
   grateful to all participants and their relatives, to general
   practitioners and neurologists for their contributions, to P. Veraart
   for her help in genealogy and to P. Snijders for his help in data
   collection.; FamHS: The Family Heart Study (FamHS) was supported by NIH
   grants R01-HL-087700 and R01-HL-088215 (Michael A. Province, PI) from
   NHLBI; and R01-DK-8925601 and R01-DK-075681 (Ingrid B. Borecki, PI) from
   NIDDK.; FENLAND: The Fenland Study is funded by the Medical Research
   Council (MC_U106179471) and Wellcome Trust. We are grateful to all the
   volunteers for their time and help, and to the General Practitioners and
   practice staff for assistance with recruitment. We thank the Fenland
   Study Investigators, Fenland Study Co-ordination team and the
   Epidemiology Field, Data and Laboratory teams. The Fenland Study is
   funded by the Medical Research Council (MC_U106179471) and Wellcome
   Trust.; FHS: Genotyping, quality control and calling of the Illumina
   HumanExome BeadChip in the Framingham Heart Study was supported by
   funding from the National Heart, Lung and Blood Institute Division of
   Intramural Research (Daniel Levy and Christopher J. O'Donnell, Principle
   Investigators). A portion of this research was conducted using the Linux
   Clusters for Genetic Analysis (LinGA) computing resources at Boston
   University Medical Campus. Also supported by National Institute for
   Diabetes and Digestive and Kidney Diseases (NIDDK) R01 DK078616, NIDDK
   K24 DK080140 and American Diabetes Association Mentor-Based Postdoctoral
   Fellowship Award #7-09-MN-32, all to Dr Meigs, a Canadian Diabetes
   Association Research Fellowship Award to Dr Leong, a research grant from
   the University of Verona, Italy to Dr Dauriz, and NIDDK Research Career
   Award K23 DK65978, a Massachusetts General Hospital Physician Scientist
   Development Award and a Doris Duke Charitable Foundation Clinical
   Scientist Development Award to Dr Florez.; FIA3: We are indebted to the
   study participants who dedicated their time and samples to these
   studies. We thank Asa Agren (Umea Medical Biobank) for data organization
   and Kerstin Enquist and Thore Johansson (Vasterbottens County Council)
   for technical assistance with DNA extraction. This particular project
   was supported by project grants from the Swedish Heart-Lung Foundation,
   Umea Medical Research Foundation and Vasterbotten County Council.; The
   Genetics Epidemiology of Metabolic Syndrome (GEMS) Study: We thank
   Metabolic Syndrome GEMs investigators: Scott Grundy, Jonathan Cohen,
   Ruth McPherson, Antero Kesaniemi, Robert Mahley, Tom Bersot, Philip
   Barter and Gerard Waeber. We gratefully acknowledge the contributions of
   the study personnel at each of the collaborating sites: John Farrell,
   Nicholas Nikolopoulos and Maureen Sutton (Boston); Judy Walshe, Monica
   Prentice, Anne Whitehouse, Julie Butters and Tori Nicholls (Australia);
   Heather Doelle, Lynn Lewis and Anna Toma (Canada); Kari Kervinen, Seppo
   Poykko, Liisa Mannermaa and Sari Paavola (Finland); Claire Hurrel, Diane
   Morin, Alice Mermod, Myriam Genoud and Roger Darioli (Switzerland); Guy
   Pepin, Sibel Tanir, Erhan Palaoglu, Kerem Ozer, Linda Mahley and Aysen
   Agacdiken (Turkey); and Deborah A. Widmer, Rhonda Harris and Selena
   Dixon (United States). Funding for the GEMS study was provided by
   GlaxoSmithKline.; GeneSTAR: The Johns Hopkins Genetic Study of
   Atherosclerosis Risk (GeneSTAR) Study was supported by NIH grants
   through the National Heart, Lung, and Blood Institute (HL58625-01A1,
   HL59684, HL071025-01A1, U01HL72518, HL112064, and HL087698) and the
   National Institute of Nursing Research (NR0224103) and by M01-RR000052
   to the Johns Hopkins General Clinical Research Center. Genotyping
   services were provided through the RS&G Service by the Northwest
   Genomics Center at the University of Washington, Department of Genome
   Sciences, under U.S. Federal Government contract number
   HHSN268201100037C from the National Heart, Lung, and Blood Institute.;
   GLACIER: We are indebted to the study participants who dedicated their
   time, data and samples to the GLACIER Study as part of the Vasterbottens
   halsoundersokningar (Vasterbottens Health Survey). We thank John
   Hutiainen and Asa Agren (Northern Sweden Biobank) for data organization
   and Kerstin Enquist and Thore Johansson (Vasterbottens County Council)
   for extracting DNA. We also thank M. Sterner, M. Juhas and P. Storm
   (Lund University Diabetes Center) for their expert technical assistance
   with genotyping and genotype data preparation. The GLACIER Study was
   supported by grants from Novo Nordisk, the Swedish Research Council,
   Pahlssons Foundation, The Heart Foundation of Northern Sweden, the
   Swedish Heart Lung Foundation, the Skane Regional Health Authority, Umea
   Medical Research Foundation and the Wellcome Trust. This particular
   project was supported by project grants from the Swedish Heart-Lung
   Foundation, the Swedish Research Council, the Swedish Diabetes
   Association, Pahlssons Foundation and Novo nordisk (all grants to P. W.
   Franks).; GOMAP (Genetic Overlap between Metabolic and Psychiatric
   Disease): This work was funded by the Wellcome Trust (098051). We thank
   all participants for their important contribution. We are grateful to
   Georgia Markou, Laiko General Hospital Diabetes Centre, Maria Emetsidou
   and Panagiota Fotinopoulou, Hippokratio General Hospital Diabetes
   Centre, Athina Karabela, Dafni Psychiatric Hospital, Eirini Glezou and
   Marios Matzioros, Dromokaiteio Psychiatric Hospital, Angela Rentari,
   Harokopio University of Athens, and Danielle Walker, Wellcome Trust
   Sanger Institute.; Generation Scotland: Scottish Family Health Study
   (GS:SFHS): GS:SFHS is funded by the Chief Scientist Office of the
   Scottish Government Health Directorates, grant number CZD/16/6 and the
   Scottish Funding Council. Exome array genotyping for GS:SFHS was funded
   by the Medical Research Council UK and performed at the Wellcome Trust
   Clinical Research Facility Genetics Core at Western General Hospital,
   Edinburgh, UK. We also acknowledge the invaluable contributions of the
   families who took part in the Generation Scotland: Scottish Family
   Health Study, the general practitioners and Scottish School of Primary
   Care for their help in recruiting them, and the whole Generation
   Scotland team, which includes academic researchers, IT staff, laboratory
   technicians, statisticians and research managers. The chief
   investigators of Generation Scotland are David J. Porteous (University
   of Edinburgh), Lynne Hocking (University of Aberdeen), Blair Smith
   (University of Dundee), and Sandosh Padmanabhan (University of
   Glasgow).; GSK (CoLaus, GEMS, Lolipop): We thank the GEMS Study
   Investigators: Philip Barter, PhD; Y. Antero Kesaniemi, PhD; Robert W.
   Mahley, PhD; Ruth McPherson, FRCP; and Scott M. Grundy, PhD. Dr Waeber
   MD, the CoLaus PI's Peter Vollenweider MD and Gerard Waeber MD, the
   LOLIPOP PI's, Jaspal Kooner MD and John Chambers MD, as well as the
   participants in all the studies. The GEMS study was sponsored in part by
   GlaxoSmithKline. The CoLaus study was supported by grants from
   GlaxoSmithKline, the Swiss National Science Foundation (Grant
   33CSCO-122661) and the Faculty of Biology and Medicine of Lausanne.;
   Health ABC: The Health, Aging and Body Composition (HABC) Study is
   supported by NIA contracts N01AG62101, N01AG62103 and N01AG62106. The
   exome-wide association study was funded by NIA grant 1R01AG032098-01A1
   to Wake Forest University Health Sciences and was supported in part by
   the Intramural Research Program of the NIH, National Institute on Aging
   (Z01 AG000949-02 and Z01 AG007390-07, Human subjects protocol UCSF IRB
   is H5254-12688-11). Portions of this study utilized the high-performance
   computational capabilities of the Biowulf Linux cluster at the National
   Institutes of Health, Bethesda, MD. (http:/biowulf.nih.gov).;
   Health2008: The Health2008 cohort was supported by the Timber Merchant
   Vilhelm Bang's Foundation, the Danish Heart Foundation (Grant number
   07-10-R61-A1754-B838-22392F), and the Health Insurance Foundation
   (Helsefonden) (Grant number 2012B233).; HELIC: This work was funded by
   the Wellcome Trust (098051) and the European Research Council
   (ERC-2011-StG 280559-SEPI). The MANOLIS cohort is named in honour of
   Manolis Giannakakis, 1978-2010. We thank the residents of Anogia and
   surrounding Mylopotamos villages, and of the Pomak villages, for taking
   part. The HELIC study has been supported by many individuals who have
   contributed to sample collection (including Antonis Athanasiadis, Olina
   Balafouti, Christina Batzaki, Georgios Daskalakis, Eleni Emmanouil,
   Chrisoula Giannakaki, Margarita Giannakopoulou,; Anastasia Kaparou,
   Vasiliki Kariakli, Stella Koinaki, Dimitra Kokori, Maria Konidari, Hara
   Koundouraki, Dimitris Koutoukidis, Vasiliki Mamakou, Eirini Mamalaki,
   Eirini Mpamiaki, Maria Tsoukana, Dimitra Tzakou, Katerina Vosdogianni,
   Niovi Xenaki, Eleni Zengini), data entry (Thanos Antonos, Dimitra
   Papagrigoriou, Betty Spiliopoulou), sample logistics (Sarah Edkins, Emma
   Gray), genotyping (Robert Andrews, Hannah Blackburn, Doug Simpkin,
   Siobhan Whitehead), research administration (Anja Kolb-Kokocinski, Carol
   Smee, Danielle Walker) and informatics (Martin Pollard, Josh Randall).;
   INCIPE: NIcole Soranzo's research is supported by the Wellcome Trust
   (Grant Codes WT098051 and WT091310), the EU FP7 (EPIGENESYS Grant Code
   257082 and BLUEPRINT Grant Code HEALTH-F5-2011-282510).; Inter99: The
   Inter99 was initiated by Torben Jorgensen (PI), Knut Borch-Johnsen
   (co-PI), Hans Ibsen and Troels F. Thomsen. The steering committee
   comprises the former two and Charlotta Pisinger. The study was
   financially supported by research grants from the Danish Research
   Council, the Danish Centre for Health Technology Assessment, Novo
   Nordisk Inc., Research Foundation of Copenhagen County, Ministry of
   Internal Affairs and Health, the Danish Heart Foundation, the Danish
   Pharmaceutical Association, the Augustinus Foundation, the Ib Henriksen
   Foundation, the Becket Foundation and the Danish Diabetes Association.
   Genetic studies of both Inter99 and Health 2008 cohorts were funded by
   the Lundbeck Foundation and produced by The Lundbeck Foundation Centre
   for Applied Medical Genomics in Personalised Disease Prediction,
   Prevention and Care (LuCamp, www.lucamp.org). The Novo Nordisk
   Foundation Center for Basic Metabolic Research is an independent
   Research Center at the University of Copenhagen partially funded by an
   unrestricted donation from the Novo Nordisk Foundation
   (www.metabol.ku.dk).; InterAct Consortium: Funding for the InterAct
   project was provided by the EU FP6 programme (grant number
   LSHM_CT_2006_037197). We thank all EPIC participants and staff for their
   contribution to the study. We thank the lab team at the MRC Epidemiology
   Unit for sample management and Nicola Kerrison for data management.; IPM
   BioMe Biobank: The Mount Sinai IPM BioMe Program is supported by The
   Andrea and Charles Bronfman Philanthropies. Analyses of BioMe data was
   supported in part through the computational resources and staff
   expertise provided by the Department of Scientific Computing at the
   Icahn School of Medicine at Mount Sinai.; The Insulin Resistance
   Atherosclerosis Family Study (IRASFS): The IRASFS was conducted and
   supported by the National Institute of Diabetes and Digestive and Kidney
   Diseases (HL060944, HL061019, and HL060919). Exome chip genotyping and
   data analyses were funded in part by grants DK081350 and HG007112. A
   subset of the IRASFS exome chips were contributed with funds from the
   Department of Internal Medicine at the University of Michigan. Computing
   resources were provided, in part, by the Wake Forest School of Medicine
   Center for Public Health Genomics.; The Insulin Resistance
   Atherosclerosis Study (IRAS): The IRAS was conducted and supported by
   the National Institute of Diabetes and Digestive and Kidney Diseases
   (HL047887, HL047889, HL047890 and HL47902). Exome chip genotyping and
   data analyses were funded in part by grants DK081350 and HG007112).
   Computing resources were provided, in part, by the Wake Forest School of
   Medicine Center for Public Health Genomics.; JHS: The JHS is supported
   by contracts HHSN268201300046C, HHSN268201300047C, HHSN268201300048C,
   HHSN268201300049C, HHSN268201300050C from the National Heart, Lung and
   Blood Institute and the National Institute on Minority Health and Health
   Disparities. ExomeChip genotyping was supported by the NHLBI of the
   National Institutes of Health under award number R01HL107816 to S.
   Kathiresan. The content is solely the responsibility of the authors and
   does not necessarily represent the official views of the National
   Institutes of Health.; The London Life Sciences Prospective Population
   (LOLIPOP) Study: We thank the co-primary investigators of the LOLIPOP
   study: Jaspal Kooner, John Chambers and Paul Elliott. The LOLIPOP study
   is supported by the National Institute for Health Research Comprehensive
   Biomedical Research Centre Imperial College Healthcare NHS Trust, the
   British Heart Foundation (SP/04/002), the Medical Research Council
   (G0700931), the Wellcome Trust (084723/Z/08/Z) and the National
   Institute for Health Research (RP-PG-0407-10371).; MESA: The
   Multi-Ethnic Study of Atherosclerosis (MESA) and MESA SHARe project are
   conducted and supported by contracts N01-HC-95159 through N01-HC-95169
   and RR-024156 from the National Heart, Lung, and Blood Institute
   (NHLBI). Funding for MESA SHARe genotyping was provided by NHLBI
   Contract N02-HL-6-4278. MESA Family is conducted and supported in
   collaboration with MESA investigators; support is provided by grants and
   contracts R01HL071051, R01HL071205, R01HL071250, R01HL071251,
   R01HL071252, R01HL071258, R01HL071259. MESA Air is conducted and
   supported by the United States Environmental Protection Agency (EPA) in
   collaboration with MESA Air investigators; support is provided by grant
   RD83169701. We thank the participants of the MESA study, the
   Coordinating Center, MESA investigators, and study staff for their
   valuable contributions. A full list of participating MESA investigators
   and institutions can be found at http://www.mesa-nhlbi.org. Additional
   support was provided by the National Institute for Diabetes and
   Digestive and Kidney Diseases (NIDDK) grants R01DK079888 and P30DK063491
   and the National Center for Advancing Translational Sciences grant
   UL1-TR000124. Further support came from the Cedars-Sinai Winnick
   Clinical Scholars Award (to M.O. Goodarzi).; METSIM: The METSIM study
   was funded by the Academy of Finland (grants no. 77299 and 124243). M.L.
   acknowledges funding from the Academy of Finland. M.B. and K.M.
   acknowledge grant funding from NIH grants DK062370, DK093757, DK072193.;
   MRC Ely: The Ely Study was funded by the Medical Research Council
   (MC_U106179471) and Diabetes UK. We are grateful to all the volunteers,
   and to the staff of St Mary's Street Surgery, Ely and the study team.;
   PROCARDIS: We thank all participants in this study. The European
   Community Sixth Framework Program (LSHM-CT-2007-037273), AstraZeneca,
   the British Heart Foundation, the Oxford British Heart Foundation Centre
   of Research Excellence, the Wellcome Trust (075491/Z/04), the Swedish
   Research Council, the Knut and Alice Wallenberg Foundation, the Swedish
   Heart-Lung Foundation, the Torsten and Ragnar Soderberg Foundation, the
   Strategic Cardiovascular and Diabetes Programs of Karolinska Institutet
   and Stockholm County Council, the Foundation for Strategic Research and
   the Stockholm County Council (560283). Bengt Sennblad acknowledges
   funding from the Magnus Bergvall Foundation and the Foundation for Old
   Servants. Rona J. Strawbridge is supported by the Swedish Heart-Lung
   Foundation, the Tore Nilsson foundation, the Fredrik and Ingrid Thuring
   foundation and the Foundation for Old Servants. Maria Sabater-Lleal
   acknowledges funding from Ake-wiberg, Tore Nilsson and Karolinska
   Institutet Foundations. Mattias Frnberg acknowledges funding from the
   Swedish e-science Research Center (SeRC).; RISC: We are extremely
   grateful to the RISC study participants and the RISC study team. The
   RISC Study is partly supported by EU grant QLG1-CT-2001-01252.
   Additional support for the RISC Study has been provided by AstraZeneca
   (Sweden). The RISC Study was supported by European Union grant
   QLG1-CT-2001-01252 and AstraZeneca. Ele Ferrannini acknowledges grant
   funding from Boehringer-Ingelheim and Lilly&Co and works as a consultant
   for Boehringer-Ingelheim, Lilly&Co., MSD, Sanofi, GSK, Janssen,
   Menarini, Novo Nordisk, AstraZeneca.; Rotterdam Study: The Rotterdam
   Study is funded by the Research Institute for Diseases in the Elderly
   (014-93-015; RIDE2), the Netherlands Genomics Initiative
   (NGI)/Netherlands Organization for Scientific Research (NWO) project nr.
   050-060-810, CHANCES (nr 242244), Erasmus Medical Center and Erasmus
   University Rotterdam, Netherlands Organization for the Health Research
   and Development (ZonMw), the Research Institute for Diseases in the
   Elderly (RIDE), the Ministry of Education, Culture and Science, the
   Ministry for Health, Welfare and Sports, the European Commission (DG
   XII) and the Municipality of Rotterdam. Abbas Dehghan is supported by
   NWO grant veni (veni, 916.12.154) and the EUR Fellowship. We are
   grateful to the study participants, the staff from the Rotterdam Study
   and the participating general practitioners and pharmacists.; SCARF: We
   thank all participants in this study. The study was funded by the
   Foundation for Strategic Research, the Swedish Heart-Lung Foundation,
   the Swedish Research Council (8691, 12660, 20653), the European
   Commission (LSHM-CT-2007-037273), the Knut and Alice Wallenberg
   Foundation, the Torsten and Ragnar Soderberg Foundation, the Strategic
   Cardiovascular and Diabetes Programmes of Karolinska Institutet and the
   Stockholm County Council, and the Stockholm County Council (560183).
   Bengt Sennblad acknowledges funding from the Magnus Bergvall Foundation
   and the Foundation for Old Servants. Mattias Franberg acknowledges
   funding from the Swedish e-Science Research Center (SeRC).; SCES: The
   Singapore Chinese Eye Study (SCES) was supported by the National Medical
   Research Council (NMRC), Singapore (grants 0796/2003, IRG07nov013,
   IRG09nov014, NMRC 1176/2008, STaR/0003/2008, CG/SERI/2010) and
   Biomedical Research Council (BMRC), Singapore (08/1/35/19/550 and
   09/1/35/19/616).; TEENAGE (TEENs of Attica: Genes and Environment): This
   research has been co-financed by the European Union (European Social
   Fund-ESF) and Greek national funds through the Operational Program
   'Education and Lifelong Learning' of the National Strategic Reference
   Framework (NSRF)-Research Funding Program: Heracleitus II. Investing in
   knowledge society through the European Social Fund. This work was funded
   by the Wellcome Trust (098051).; Uppsala Longitudinal Study of Adult Men
   (ULSAM): The exome chip genotyping and data analyses were supported by
   Uppsala University, Knut och Alice Wallenberg Foundation, European
   Research Council, Swedish Diabetes Foundation (grant no. 2013-024),
   Swedish Research Council (grant no. 2012-1397), and Swedish Heart-Lung
   Foundation (20120197). C.M.L. is supported by a Wellcome Trust Research
   Career Development Fellowship (086596/Z/08/Z).; INGI-VB: The Val Borbera
   study (INGI-VB) thanks the inhabitants of the Val Borbera for
   participating in the study, the local administrations and the ASL-Novi
   Ligure for support and Fiammetta Vigano for technical help. We also
   thank Professor Clara Camaschella, Professor Federico Caligaris-Cappio
   and the MDs of the Medicine Dept. of the San Raffaele Hospital for help
   with clinical data collection. The study was supported by funds from
   Fondazione Compagnia di San Paolo-Torino, Fondazione Cariplo-Milano,
   Italian Ministry of Health Progetto Finalizzato 2007 and 2012, Italian
   Ministry of Health Progetto CCM 2010, and PRIN 2009.; WGHS: The WGHS is
   supported by HL043851 and HL080467 from the National Heart, Lung, and
   Blood Institute and CA047988 from the National Cancer Institute, the
   Donald W. Reynolds Foundation and the Fondation Leducq, with
   collaborative scientific support and funding for genotyping provided by
   Amgen.
NR 70
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PU NATURE PUBLISHING GROUP
PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 2041-1723
J9 NAT COMMUN
JI Nat. Commun.
PD JAN
PY 2015
VL 6
AR 5897
DI 10.1038/ncomms6897
PG 16
WC Multidisciplinary Sciences
SC Science & Technology - Other Topics
GA CA2ME
UT WOS:000348741700001
PM 25631608
ER

PT J
AU Tatum-Gibbs, KR
   Mckee, JM
   Higuchi, M
   Bushnell, PJ
AF Tatum-Gibbs, K. R.
   Mckee, J. M.
   Higuchi, M.
   Bushnell, P. J.
TI Effects of toluene, acrolein and vinyl chloride on motor activity of
   Drosophila melanogaster
SO NEUROTOXICOLOGY AND TERATOLOGY
LA English
DT Article
DE Toxicity screening; Volatile organic compounds; Fruit fly; Sex
   difference; Narcosis
ID VOLATILE ORGANIC-COMPOUNDS; GENOME-WIDE ASSOCIATION; GENETIC REFERENCE
   PANEL; ODOR-GUIDED BEHAVIOR; LOCOMOTOR-ACTIVITY; NATURAL VARIATION;
   OLFACTORY BEHAVIOR; ARCHITECTURE; COMMUNICATION; INHALATION
AB The data generated by current high-throughput assays for chemical toxicity require information to link effects at molecular targets to adverse outcomes in whole animals. In addition, more efficient methods for testing volatile chemicals are needed. Here we begin to address these issues by determining the utility of measuring behavioral responses of Drosophila melanogaster to airborne volatile organic compounds (VOCs) as a potential model system for discovering adverse outcome pathways and as a method to test for toxicity. In these experiments, we measured motor activity in male and female flies to determine concentration-effect functions for three VOCs that differ in their mode of action: toluene, a narcotic; acrolein, an irritant; and vinyl chloride, a hepatocarcinogen. These experiments were conducted in Flyland, an outbred population of flies derived from 40 lines of the Drosophila Genetics Reference Panel (DGRP) (Mackay et al., 2012), in preparation for subsequent experiments with individual lines of the DGRP. Systematic, concentration-related changes in activity were observed with toluene, but not with acrolein; high concentrations of vinyl chloride reduced activity by a small amount. Despite higher activity levels in males than in females under control conditions, the sexes were equally sensitive to toluene. Transient increases in activity at the onset and offset of exposure to toluene and vinyl chloride suggested that the flies detected changes in air quality at concentrations that did not persistently suppress activity. The effects and potency of toluene are consistent with those observed in rodents. The lack of clear concentration-related changes in response to acrolein and vinyl chloride shows limitations of this method is for screening toxicity attributed to VOCs. This abstract does not reflect U.S. EPA policy. Published by Elsevier Inc.
C1 [Tatum-Gibbs, K. R.] Oak Ridge Inst Sci Educ, Oak Ridge, TN USA.
   [Mckee, J. M.; Higuchi, M.; Bushnell, P. J.] US EPA, Natl Hlth & Environm Effects Res Lab, RTP, Res Triangle Pk, NC 27711 USA.
RP Bushnell, PJ (reprint author), US EPA, Toxicol Assessment Div, Natl Hlth & Environm Effects Res Lab, MD B105-04, Res Triangle Pk, NC 27711 USA.
EM Bushnell.philip@epa.gov
NR 49
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U2 13
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 0892-0362
EI 1872-9738
J9 NEUROTOXICOL TERATOL
JI Neurotoxicol. Teratol.
PD JAN-FEB
PY 2015
VL 47
BP 114
EP 124
DI 10.1016/j.ntt.2014.11.008
PG 11
WC Neurosciences; Toxicology
SC Neurosciences & Neurology; Toxicology
GA CA5NL
UT WOS:000348955000013
PM 25445728
ER

PT J
AU Smith, DL
AF Smith, D. L.
TI Nuclear Data Uncertainty Quantification: Past, Present and Future
SO NUCLEAR DATA SHEETS
LA English
DT Article; Proceedings Paper
CT International Workshop on Nuclear Data Covariances
CY APR 28-MAY 01, 2014
CL Santa Fe, NM
ID STATISTICAL-MECHANICS; INFORMATION-THEORY
AB An historical overview is provided of the mathematical foundations of uncertainty quantification and the roles played in the more recent past by nuclear data uncertainties in nuclear data evaluations and nuclear applications. Significant advances that have established the mathematical framework for contemporary nuclear data evaluation methods, as well as the use of uncertainty information in nuclear data evaluation and nuclear applications, are described. This is followed by a brief examination of the current status concerning nuclear data evaluation methodology, covariance data generation, and the application of evaluated nuclear data uncertainties in contemporary nuclear technology. A few possible areas for future investigation of this subject are also suggested.
C1 Argonne Natl Lab, Nucl Engn Div, Coronado, CA 92118 USA.
RP Smith, DL (reprint author), Argonne Natl Lab, Nucl Engn Div, 1710 Ave Mundo,Unit 1506, Coronado, CA 92118 USA.
EM Donald.L.Smith@anl.gov
FU Los Alamos National Laboratory; CW Local Organizing Committee
FX The author is grateful to Los Alamos National Laboratory and to the
   CW2014 Local Organizing Committee for extending an invitation to present
   this paper and for providing the financial support needed to attend the
   workshop.
NR 35
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Z9 5
U1 0
U2 1
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0090-3752
EI 1095-9904
J9 NUCL DATA SHEETS
JI Nucl. Data Sheets
PD JAN
PY 2015
VL 123
SI SI
BP 1
EP 7
DI 10.1016/j.nds.2014.12.002
PG 7
WC Physics, Nuclear
SC Physics
GA AZ8UU
UT WOS:000348490700004
ER

PT J
AU Chadwick, MB
AF Chadwick, M. B.
TI Truth and the Cosmos: After-dinner Talk at the International Workshop on
   Nuclear Data Covariances
SO NUCLEAR DATA SHEETS
LA English
DT Editorial Material
ID CROSS-SECTIONS
C1 Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Chadwick, MB (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA.
EM mbehadwick@lanl.gov
NR 19
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U1 1
U2 3
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0090-3752
EI 1095-9904
J9 NUCL DATA SHEETS
JI Nucl. Data Sheets
PD JAN
PY 2015
VL 123
SI SI
BP XIII
EP XVI
DI 10.1016/j.nds.2014.12.001
PG 4
WC Physics, Nuclear
SC Physics
GA AZ8UU
UT WOS:000348490700003
ER

PT J
AU Carlson, AD
   Pronyaev, VG
   Capote, R
   Hale, GM
   Hambsch, FJ
   Kawano, T
   Kunieda, S
   Mannhart, W
   Nelson, RO
   Neudecker, D
   Schillebeeckx, P
   Simakov, S
   Smith, DL
   Talou, P
   Tao, X
   Wallner, A
   Wang, W
AF Carlson, A. D.
   Pronyaev, V. G.
   Capote, R.
   Hale, G. M.
   Hambsch, F. -J.
   Kawano, T.
   Kunieda, S.
   Mannhart, W.
   Nelson, R. O.
   Neudecker, D.
   Schillebeeckx, P.
   Simakov, S.
   Smith, D. L.
   Talou, P.
   Tao, X.
   Wallner, A.
   Wang, W.
TI Recent Work Leading Towards a New Evaluation of the Neutron Standards
SO NUCLEAR DATA SHEETS
LA English
DT Article; Proceedings Paper
CT International Workshop on Nuclear Data Covariances
CY APR 28-MAY 01, 2014
CL Santa Fe, NM
ID CAPTURE CROSS-SECTION; UNCERTAINTY QUANTIFICATION; FISSION; SPECTRA;
   URANIUM; MODEL
AB A new version of the ENDF/B library has been planned. The first step in producing this new library is evaluating the neutron standards. An evaluation is now underway with support from a Data Development Project of the IAEA. In addition to the neutron cross section standards, new evaluations are being done for prompt fission neutron spectra and a number of reference data. Efforts have been made to handle uncertainties in a proper way in these evaluations.
C1 [Carlson, A. D.] NIST, Gaithersburg, MD 20899 USA.
   [Pronyaev, V. G.] Inst Phys & Power Engn, Obninsk 249033, Kaluga Region, Russia.
   [Capote, R.; Simakov, S.] IAEA, NAPC Nucl Data Sect, A-1400 Vienna, Austria.
   [Hale, G. M.; Kawano, T.; Nelson, R. O.; Neudecker, D.; Talou, P.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
   [Hambsch, F. -J.; Schillebeeckx, P.] EC JRC IRMM, B-2440 Geel, Belgium.
   [Kunieda, S.] Japan Atom Energy Agcy, Nucl Data Ctr, Tokai, Ibaraki 3191195, Japan.
   [Mannhart, W.] Phys Tech Bundesanstalt, D-38116 Braunschweig, Germany.
   [Smith, D. L.] Argonne Natl Lab, Argonne, IL 60439 USA.
   [Tao, X.; Wang, W.] China Inst Atom Energy, China Nucl Data Ctr, Beijing 102413, Peoples R China.
   [Wallner, A.] Univ Vienna, Vera Lab, Fac Phys, A-1090 Vienna, Austria.
   [Wallner, A.] Australian Natl Univ, Dept Nucl Phys, Canberra, ACT 0200, Australia.
RP Carlson, AD (reprint author), NIST, 100 Bur Dr STOP 8463, Gaithersburg, MD 20899 USA.
EM carlson@nist.gov
RI Capote Noy, Roberto/M-1245-2014; Wallner, Anton/G-1480-2011
OI Capote Noy, Roberto/0000-0002-1799-3438; Wallner,
   Anton/0000-0003-2804-3670
FU IAEA Nuclear Data Section; United States Department of Energy
FX The support of the IAEA Nuclear Data Section and the United States
   Department of Energy in carrying out this work is appreciated.
NR 44
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U2 11
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0090-3752
EI 1095-9904
J9 NUCL DATA SHEETS
JI Nucl. Data Sheets
PD JAN
PY 2015
VL 123
SI SI
BP 27
EP 35
DI 10.1016/j.nds.2014.12.006
PG 9
WC Physics, Nuclear
SC Physics
GA AZ8UU
UT WOS:000348490700008
ER

PT J
AU Mattoon, CM
AF Mattoon, C. M.
TI Covarian.ces in the Generalized Nuclear Data (GND) Structure
SO NUCLEAR DATA SHEETS
LA English
DT Article; Proceedings Paper
CT International Workshop on Nuclear Data Covariances
CY APR 28-MAY 01, 2014
CL Santa Fe, NM
AB The Generalized Nuclear Data structure (GND) is being designed as a new standard for storing evaluated nuclear data. It is intended as an eventual replacement for the ENDF-6 format, and as such must be capable of handling at a minimum all the types of data supported by ENDF-6, including central values and covariances. Containers for storing covariances in GND are being developed, with the goal of representing covariance data in a simple and concise manner, that is easy to read, understand and use. This paper presents an overview of the status of covariances in GND, and on the tools for generating and using covariance data that are being implemented in LLNL's nuclear data toolkit 'Fudge'.
C1 Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Mattoon, CM (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA.
EM mattoon1@llnl.gov
FU Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Nuclear Data
   Program Initiative of the American Recovery and Reinvestment Act (ARRA)
FX This work was performed under the auspices of Department of Energy
   contract No. DE-AC52-07NA27344 (Lawrence Livermore National Laboratory).
   The project was partly funded through the Nuclear Data Program
   Initiative of the American Recovery and Reinvestment Act (ARRA).
NR 7
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PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0090-3752
EI 1095-9904
J9 NUCL DATA SHEETS
JI Nucl. Data Sheets
PD JAN
PY 2015
VL 123
SI SI
BP 36
EP 40
DI 10.1016/j.nds.2014.12.007
PG 5
WC Physics, Nuclear
SC Physics
GA AZ8UU
UT WOS:000348490700009
ER

PT J
AU Palmiotti, G
   Salvatores, M
   Aliberti, G
AF Palmiotti, G.
   Salvatores, M.
   Aliberti, G.
TI A-priori and A-posteriori Covariance Data in Nuclear Cross Section
   Adjustments: Issues and Challenges
SO NUCLEAR DATA SHEETS
LA English
DT Article; Proceedings Paper
CT International Workshop on Nuclear Data Covariances
CY APR 28-MAY 01, 2014
CL Santa Fe, NM
ID INTEGRAL EXPERIMENTS
AB In order to provide useful feedback to evaluators a set of criteria are established for assessing the robustness and reliability of the cross section adjustments that make use of integral experiment information. Criteria are also provided for accepting the "a posteriori" cross sections, both as new "nominal" values and as "trends". Some indications of the use of the "a posteriori" covariance matrix are indicated, even though more investigation is needed to settle this complex subject.
C1 [Palmiotti, G.; Salvatores, M.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
   [Aliberti, G.] Argonne Natl Lab, Argonne, IL 60439 USA.
RP Palmiotti, G (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA.
EM Giuseppe.Palmiotti@inl.gov
FU U.S. Department of Energy, Office of Nuclear Energy under DOE Idaho
   operations office contract [DE-AC07-051D14517]; Argonne National
   Laboratory [DE-ACO2-06CH11357]
FX Work was supported by the U.S. Department of Energy, Office of Nuclear
   Energy, under DOE Idaho operations office contract DE-AC07-051D14517 and
   under Argonne National Laboratory contract DE-ACO2-06CH11357.
NR 7
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U1 1
U2 4
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0090-3752
EI 1095-9904
J9 NUCL DATA SHEETS
JI Nucl. Data Sheets
PD JAN
PY 2015
VL 123
SI SI
BP 41
EP 50
DI 10.1016/j.nds.2014.12.008
PG 10
WC Physics, Nuclear
SC Physics
GA AZ8UU
UT WOS:000348490700010
ER

PT J
AU Arbanas, G
   Williams, ML
   Leal, LC
   Dunn, ME
   Khuwaileh, BA
   Wang, C
   Abdel-Khalik, H
AF Arbanas, G.
   Williams, M. L.
   Leal, L. C.
   Dunn, M. E.
   Khuwaileh, B. A.
   Wang, C.
   Abdel-Khalik, H.
TI Advancing Inverse Sensitivity/Uncertainty Methods for Nuclear Fuel Cycle
   Applications
SO NUCLEAR DATA SHEETS
LA English
DT Article; Proceedings Paper
CT International Workshop on Nuclear Data Covariances
CY APR 28-MAY 01, 2014
CL Santa Fe, NM
ID COVARIANCE DATA; UNCERTAINTY; SYSTEMS
AB The inverse sensitivity/uncertainty quantification (IS/UQ) method has recently been implemented in the Inverse Sensitivity/UnceRtainty Estimator (INSURE) module of the AMPX cross section processing system [1]. The IS/UQ method aims to quantify and prioritize the cross section measurements along with uncertainties needed to yield a given nuclear application(s) target response uncertainty, and doing this at a minimum cost. Since in some cases the extant uncertainties of the differential cross section data are already near the limits of the present-day state-of-the-art measurements, requiring significantly smaller uncertainties may be unrealistic. Therefore, we have incorporated integral benchmark experiments (IBEs) data into the IS/UQ method using the generalized linear least-squares method, and have implemented it in the INSURE module. We show how the IS/UQ method could be applied to systematic and statistical uncertainties in a self-consistent way and how it could be used to optimize uncertainties of IBEs and differential cross section data simultaneously. We itemize contributions to the cost of differential data measurements needed to define a realistic cost function.
C1 [Arbanas, G.; Williams, M. L.; Leal, L. C.; Dunn, M. E.] Oak Ridge Natl Lab, Reactor & Nucl Syst Div, Oak Ridge, TN 37831 USA.
   [Khuwaileh, B. A.; Wang, C.; Abdel-Khalik, H.] N Carolina State Univ, Dept Nucl Engn, Raleigh, NC 27695 USA.
RP Arbanas, G (reprint author), Oak Ridge Natl Lab, Reactor & Nucl Syst Div, Oak Ridge, TN 37831 USA.
EM arbanasg@ornl.gov
FU US DOE Nuclear Criticality Safety Program
FX We thank Dr. Klaus Guber for useful discussions of differential data
   measurement costs in Sec. V. This work has been performed with support
   of the US DOE Nuclear Criticality Safety Program.
NR 19
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Z9 0
U1 1
U2 3
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0090-3752
EI 1095-9904
J9 NUCL DATA SHEETS
JI Nucl. Data Sheets
PD JAN
PY 2015
VL 123
SI SI
BP 51
EP 56
DI 10.1016/j.nds.2014.12.009
PG 6
WC Physics, Nuclear
SC Physics
GA AZ8UU
UT WOS:000348490700011
ER

PT J
AU Salvatores, M
   Aliberti, G
   Palmiotti, G
AF Salvatores, M.
   Aliberti, G.
   Palmiotti, G.
TI The Role of Uncertainty Quantification for Reactor Physics
SO NUCLEAR DATA SHEETS
LA English
DT Article; Proceedings Paper
CT International Workshop on Nuclear Data Covariances
CY APR 28-MAY 01, 2014
CL Santa Fe, NM
AB The quantification of uncertainties is a crucial step in design. The comparison of a-priori uncertainties with the target accuracies, allows to define needs and priorities for uncertainty reduction. In view of their impact, the uncertainty analysis requires a reliability assessment of the uncertainty data used. The choice of the appropriate approach and the consistency of different approaches are discussed.
C1 [Salvatores, M.; Palmiotti, G.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
   [Aliberti, G.] Argonne Natl Lab, Argonne, IL 60439 USA.
EM salvatoresmassimo@orange.fr
FU U.S. Department of Energy, Office of Nuclear Energy, under DOE Idaho
   operations office contract [DE-AC07051D14517]; Argonne National
   Laboratory [DE-ACO2-06CH11357]
FX Work was supported by the U.S. Department of Energy, Office of Nuclear
   Energy, under DOE Idaho operations office contract DE-AC07051D14517 and
   under Argonne National Laboratory contract DE-ACO2-06CH11357.
NR 12
TC 2
Z9 2
U1 0
U2 0
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0090-3752
EI 1095-9904
J9 NUCL DATA SHEETS
JI Nucl. Data Sheets
PD JAN
PY 2015
VL 123
SI SI
BP 68
EP 73
DI 10.1016/j.nds.2014.12.012
PG 6
WC Physics, Nuclear
SC Physics
GA AZ8UU
UT WOS:000348490700014
ER

PT J
AU Aliberti, G
   Palmiotti, G
   Salvatores, M
AF Aliberti, G.
   Palmiotti, G.
   Salvatores, M.
TI Comparison of Integral Parameter Estimated Uncertainties in Fast Neutron
   Systems with COMMARA-2.1 and COMMARA-2.0 Covariance Data
SO NUCLEAR DATA SHEETS
LA English
DT Article; Proceedings Paper
CT International Workshop on Nuclear Data Covariances
CY APR 28-MAY 01, 2014
CL Santa Fe, NM
AB This paper shows the main differences between the COMMARA-2.0 and COMMARA-2.1 evaluated covariance data in the uncertainty estimation of integral parameters of interest for a large number of typical innovative fast neutron systems. The study provides some guidelines to the nuclear data evaluators on which materials and which reaction types need to be evaluated most accurately to achieve reliable results in computational analyses of similar systems. The assessment of the quality and reliability of the covariance data is outside the scope of the study.
C1 [Aliberti, G.] Argonne Natl Lab, Argonne, IL 60439 USA.
   [Palmiotti, G.; Salvatores, M.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
RP Aliberti, G (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM aliberti@anl.gov
FU U.S. Department of Energy, Office of Nuclear Energy, under ANL
   [DE-ACO2-06C1111357]; U.S. Department of Energy, Office of Nuclear
   Energy under DOE Idaho operations office [DE-AC07-051D14517]
FX Work was supported by the U.S. Department of Energy, Office of Nuclear
   Energy, under ANL contract DE-ACO2-06C1111357 and under DOE Idaho
   operations office contract DE-AC07-051D14517.
NR 8
TC 0
Z9 0
U1 0
U2 0
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0090-3752
EI 1095-9904
J9 NUCL DATA SHEETS
JI Nucl. Data Sheets
PD JAN
PY 2015
VL 123
SI SI
BP 74
EP 78
DI 10.1016/j.nds.2014.12.013
PG 5
WC Physics, Nuclear
SC Physics
GA AZ8UU
UT WOS:000348490700015
ER

PT J
AU Williams, ML
   Wiarda, D
   Ilas, G
   Marshall, WJ
   Rearden, BT
AF Williams, M. L.
   Wiarda, D.
   Ilas, G.
   Marshall, W. J.
   Rearden, B. T.
TI Covariance Applications in Criticality Safety, Light Water Reactor
   Analysis, and Spent Fuel Characterization
SO NUCLEAR DATA SHEETS
LA English
DT Article; Proceedings Paper
CT International Workshop on Nuclear Data Covariances
CY APR 28-MAY 01, 2014
CL Santa Fe, NM
ID FISSION-PRODUCT YIELDS; ANALYSIS CAPABILITIES; UNCERTAINTY ANALYSIS;
   NUCLEAR-DATA; SCALE
AB A new covariance data library based on ENDF/B-VII.1 was recently processed for the SCALE nuclear analysis code system. The multigroup covariance data are discussed here, along with testing and application results for critical benchmark experiments. The cross section covariance library, along with covariances for fission product yields and decay data, is used to compute uncertainties in the decay heat produced by a burned reactor fuel assembly.
C1 [Williams, M. L.; Wiarda, D.; Ilas, G.; Marshall, W. J.; Rearden, B. T.] Oak Ridge Natl Lab, Reactor & Nucl Syst Div, Oak Ridge, TN 37831 USA.
RP Williams, ML (reprint author), Oak Ridge Natl Lab, Reactor & Nucl Syst Div, Oak Ridge, TN 37831 USA.
EM williamsml@ornl.gov
FU US Department of Energy, Nuclear Criticality Safety Program
FX This work was sponsored by the US Department of Energy, Nuclear
   Criticality Safety Program.
NR 10
TC 0
Z9 0
U1 0
U2 1
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0090-3752
EI 1095-9904
J9 NUCL DATA SHEETS
JI Nucl. Data Sheets
PD JAN
PY 2015
VL 123
SI SI
BP 92
EP 96
DI 10.1016/j.nds.2014.12.016
PG 5
WC Physics, Nuclear
SC Physics
GA AZ8UU
UT WOS:000348490700018
ER

PT J
AU Griffin, PJ
AF Griffin, P. J.
TI Covariance Propagation in Spectral Indices
SO NUCLEAR DATA SHEETS
LA English
DT Article; Proceedings Paper
CT International Workshop on Nuclear Data Covariances
CY APR 28-MAY 01, 2014
CL Santa Fe, NM
AB The dosimetry community has a history of using spectral indices to support neutron spectrum characterization and cross section validation efforts. An important aspect to this type of analysis is the proper consideration of the contribution of the spectrum uncertainty to the total uncertainty in calculated spectral indices (SIs). This paper identifies deficiencies in the traditional treatment of the SI uncertainty, provides simple bounds to the spectral component in the SI uncertainty estimates, verifies that these estimates are reflected in actual applications, details a methodology that rigorously captures the spectral contribution to the uncertainty in the SI, and provides quantified examples that demonstrate the importance of the proper treatment the spectral contribution to the uncertainty in the SI.
C1 Sandia Natl Labs, Radiat Effects Sci & Applicat Dept, Albuquerque, NM 87185 USA.
RP Griffin, PJ (reprint author), Sandia Natl Labs, Radiat Effects Sci & Applicat Dept, POB 5800, Albuquerque, NM 87185 USA.
EM pjgriff@sandia.gov
FU United States Department of Energy [DE-AC04-94AL85000]
FX Sandia is a multiprogram laboratory operated by Sandia Corporation, a
   Lockheed Martin Company, for the United States Department of Energy
   under contract DE-AC04-94AL85000.
NR 7
TC 0
Z9 0
U1 2
U2 2
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0090-3752
EI 1095-9904
J9 NUCL DATA SHEETS
JI Nucl. Data Sheets
PD JAN
PY 2015
VL 123
SI SI
BP 104
EP 108
DI 10.1016/j.nds.2014.12.018
PG 5
WC Physics, Nuclear
SC Physics
GA AZ8UU
UT WOS:000348490700020
ER

PT J
AU Rising, ME
AF Rising, M. E.
TI Thoughts on Sensitivity Analysis and Uncertainty Propagation Methods
   with Respect to the Prompt Fission Neutron Spectrum Impact on Critical
   Assemblies
SO NUCLEAR DATA SHEETS
LA English
DT Article; Proceedings Paper
CT International Workshop on Nuclear Data Covariances
CY APR 28-MAY 01, 2014
CL Santa Fe, NM
ID NUCLEAR-DATA; QUANTIFICATION; COVARIANCES
AB The prompt fission neutron spectrum (PFNS) uncertainties in the n+Pu-239 fission reaction are used to study the impact on several fast critical assemblies modeled in the MCNP6.1 code. The newly developed sensitivity capability in MCNP6.1 is used to compute the k(eff) sensitivity coefficients with respect to the PFNS. In comparison, the covariance matrix given in the ENDF/B-VII.1 library is decomposed and randomly sampled realizations of the PFNS are propagated through the criticality calculation, preserving the PFNS covariance matrix. The information gathered from both approaches, including the overall keff uncertainty, is statistically analyzed. Overall, the forward and backward approaches agree as expected. The results from a new method appear to be limited by the process used to evaluate the PFNS and is not necessarily a flaw of the method itself. Final thoughts and directions for future work are suggested.
C1 Los Alamos Natl Lab, XCP Div 3, Los Alamos, NM 87545 USA.
RP Rising, ME (reprint author), Los Alamos Natl Lab, XCP Div 3, POB 1663, Los Alamos, NM 87545 USA.
EM mrising@lanl.gov
FU US DOE Nuclear Energy University Program; NNSA of the U.S. DOE at LANL
   [DE-AC52-06NA25396]
FX The author would like to thank P. Talou and A.K. Prinja for the many
   helpful discussions leading to the completion of a majority of this
   work. This work was partially funded by a grant from the US DOE Nuclear
   Energy University Program and was carried out under the auspices of the
   NNSA of the U.S. DOE at LANL under Contract No. DE-AC52-06NA25396.
NR 12
TC 0
Z9 0
U1 0
U2 0
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0090-3752
EI 1095-9904
J9 NUCL DATA SHEETS
JI Nucl. Data Sheets
PD JAN
PY 2015
VL 123
SI SI
BP 109
EP 114
DI 10.1016/j.nds.2014.12.019
PG 6
WC Physics, Nuclear
SC Physics
GA AZ8UU
UT WOS:000348490700021
ER

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