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@article{ISI:000261835100054, |
| 13 |
Abstract = {{Transport properties of liquid methanol and ethanol are predicted by |
| 14 |
molecular dynamics simulation. The molecular models for the alcohols |
| 15 |
are rigid, nonpolarizable, and of united-atom type. They were developed |
| 16 |
in preceding work using experimental vapor-liquid equilibrium data |
| 17 |
only. Self- and Maxwell-Stefan diffusion coefficients as well as the |
| 18 |
shear viscosity of methanol, ethanol, and their binary mixture are |
| 19 |
determined using equilibrium molecular dynamics and the Green-Kubo |
| 20 |
formalism. Nonequilibrium molecular dynamics is used for predicting the |
| 21 |
thermal conductivity of the two pure substances. The transport |
| 22 |
properties of the fluids are calculated over a wide temperature range |
| 23 |
at ambient pressure and compared with experimental and simulation data |
| 24 |
from the literature. Overall, a very good agreement with the experiment |
| 25 |
is found. For instance, the self-diffusion coefficient and the shear |
| 26 |
viscosity are predicted with average deviations of less than 8\% for |
| 27 |
the pure alcohols and 12\% for the mixture. The predicted thermal |
| 28 |
conductivity agrees on average within 5\% with the experimental data. |
| 29 |
Additionally, some velocity and shear viscosity autocorrelation |
| 30 |
functions are presented and discussed. Radial distribution functions |
| 31 |
for ethanol are also presented. The predicted excess volume, excess |
| 32 |
enthalpy, and the vapor-liquid equilibrium of the binary mixture |
| 33 |
methanol + ethanol are assessed and agree well with experimental data.}}, |
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Address = {{1155 16TH ST, NW, WASHINGTON, DC 20036 USA}}, |
| 35 |
Affiliation = {{Vrabec, J (Reprint Author), Univ Stuttgart, Inst Thermodynam \& Thermal Proc Engn, D-70550 Stuttgart, Germany. {[}Vrabec, Jadran] Univ Stuttgart, Inst Thermodynam \& Thermal Proc Engn, D-70550 Stuttgart, Germany. {[}Guevara-Carrion, Gabriela; Hasse, Hans] Univ Kaiserslautern, Lab Engn Thermodynam, D-67663 Kaiserslautern, Germany. {[}Nieto-Draghi, Carlos] Inst Francais Petr, F-92852 Rueil Malmaison, France.}}, |
| 36 |
Author = {Guevara-Carrion, Gabriela and Nieto-Draghi, Carlos and Vrabec, Jadran and Hasse, Hans}, |
| 37 |
Author-Email = {{vrabec@itt.uni-stuttgart.de}}, |
| 38 |
Date-Added = {2010-04-14 15:43:29 -0400}, |
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Date-Modified = {2010-04-14 15:43:29 -0400}, |
| 40 |
Doc-Delivery-Number = {{385SY}}, |
| 41 |
Doi = {{10.1021/jp805584d}}, |
| 42 |
Issn = {{1520-6106}}, |
| 43 |
Journal = {{JOURNAL OF PHYSICAL CHEMISTRY B}}, |
| 44 |
Journal-Iso = {{J. Phys. Chem. B}}, |
| 45 |
Keywords-Plus = {{STEFAN DIFFUSION-COEFFICIENTS; MONTE-CARLO CALCULATIONS; ATOM FORCE-FIELD; SELF-DIFFUSION; DYNAMICS SIMULATION; PHASE-EQUILIBRIA; LIQUID METHANOL; TEMPERATURE-DEPENDENCE; COMPUTER-SIMULATION; MONOHYDRIC ALCOHOLS}}, |
| 46 |
Language = {{English}}, |
| 47 |
Month = {{DEC 25}}, |
| 48 |
Number = {{51}}, |
| 49 |
Number-Of-Cited-References = {{86}}, |
| 50 |
Pages = {{16664-16674}}, |
| 51 |
Publisher = {{AMER CHEMICAL SOC}}, |
| 52 |
Subject-Category = {{Chemistry, Physical}}, |
| 53 |
Times-Cited = {{5}}, |
| 54 |
Title = {{Prediction of Transport Properties by Molecular Simulation: Methanol and Ethanol and Their Mixture}}, |
| 55 |
Type = {{Article}}, |
| 56 |
Unique-Id = {{ISI:000261835100054}}, |
| 57 |
Volume = {{112}}, |
| 58 |
Year = {{2008}}, |
| 59 |
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp805584d%7D}} |
| 60 |
|
| 61 |
@article{ISI:000258460400020, |
| 62 |
Abstract = {{Nonequilibrium molecular dynamics simulations with the nonpolarizable |
| 63 |
SPC/E (Berendsen et al., J. Phys. Chem. 1987, 91, 6269) and the |
| 64 |
polarizable COS/G2 (Yu and van Gunsteren, J. Chem. Phys. 2004, 121, |
| 65 |
9549) force fields have been employed to calculate the thermal |
| 66 |
conductivity and other associated properties of methane hydrate over a |
| 67 |
temperature range from 30 to 260 K. The calculated results are compared |
| 68 |
to experimental data over this same range. The values of the thermal |
| 69 |
conductivity calculated with the COS/G2 model are closer to the |
| 70 |
experimental values than are those calculated with the nonpolarizable |
| 71 |
SPC/E model. The calculations match the temperature trend in the |
| 72 |
experimental data at temperatures below 50 K; however, they exhibit a |
| 73 |
slight decrease in thermal conductivity at higher temperatures in |
| 74 |
comparison to an opposite trend in the experimental data. The |
| 75 |
calculated thermal conductivity values are found to be relatively |
| 76 |
insensitive to the occupancy of the cages except at low (T <= 50 K) |
| 77 |
temperatures, which indicates that the differences between the two |
| 78 |
lattice structures may have a more dominant role than generally thought |
| 79 |
in explaining the low thermal conductivity of methane hydrate compared |
| 80 |
to ice Ih. The introduction of defects into the water lattice is found |
| 81 |
to cause a reduction in the thermal conductivity but to have a |
| 82 |
negligible impact on its temperature dependence.}}, |
| 83 |
Address = {{1155 16TH ST, NW, WASHINGTON, DC 20036 USA}}, |
| 84 |
Affiliation = {{Jordan, KD (Reprint Author), US DOE, Natl Energy Technol Lab, POB 10940, Pittsburgh, PA 15236 USA. {[}Jiang, Hao; Myshakin, Evgeniy M.; Jordan, Kenneth D.; Warzinski, Robert P.] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. {[}Jiang, Hao; Jordan, Kenneth D.] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA. {[}Jiang, Hao; Jordan, Kenneth D.] Univ Pittsburgh, Ctr Mol \& Mat Simulat, Pittsburgh, PA 15260 USA. {[}Myshakin, Evgeniy M.] Parsons Project Serv Inc, South Pk, PA 15129 USA.}}, |
| 85 |
Author = {Jiang, Hao and Myshakin, Evgeniy M. and Jordan, Kenneth D. and Warzinski, Robert P.}, |
| 86 |
Date-Added = {2010-04-14 15:38:14 -0400}, |
| 87 |
Date-Modified = {2010-04-14 15:38:14 -0400}, |
| 88 |
Doc-Delivery-Number = {{337UG}}, |
| 89 |
Doi = {{10.1021/jp802942v}}, |
| 90 |
Funding-Acknowledgement = {{E.M.M. ; National Energy Technology Laboratory's Office of Research and Development {[}41817.660.01.03]; ORISE Part-Time Faculty Program ; {[}DE-AM26-04NT41817]; {[}41817.606.06.03]}}, |
| 91 |
Funding-Text = {{We thank Drs. John Tse, Niall English, and Alan McGaughey for their comments. H.J. and K.D.J. performed this work under Contract DE-AM26-04NT41817, Subtask 41817.606.06.03, and E.M.M. performed this work under the same contract, Subtask 41817.660.01.03, in support of the National Energy Technology Laboratory's Office of Research and Development. K.D.J. was also supported at NETL by the ORISE Part-Time Faculty Program during the early stages of this work.}}, |
| 92 |
Issn = {{1520-6106}}, |
| 93 |
Journal = {{JOURNAL OF PHYSICAL CHEMISTRY B}}, |
| 94 |
Journal-Iso = {{J. Phys. Chem. B}}, |
| 95 |
Keywords-Plus = {{LIQUID WATER; CLATHRATE HYDRATE; HEAT-CAPACITY; FORCE-FIELDS; ICE; ANHARMONICITY; SUMMATION; MODELS; SILICA}}, |
| 96 |
Language = {{English}}, |
| 97 |
Month = {{AUG 21}}, |
| 98 |
Number = {{33}}, |
| 99 |
Number-Of-Cited-References = {{51}}, |
| 100 |
Pages = {{10207-10216}}, |
| 101 |
Publisher = {{AMER CHEMICAL SOC}}, |
| 102 |
Subject-Category = {{Chemistry, Physical}}, |
| 103 |
Times-Cited = {{8}}, |
| 104 |
Title = {{Molecular dynamics Simulations of the thermal conductivity of methane hydrate}}, |
| 105 |
Type = {{Article}}, |
| 106 |
Unique-Id = {{ISI:000258460400020}}, |
| 107 |
Volume = {{112}}, |
| 108 |
Year = {{2008}}, |
| 109 |
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp802942v%7D}} |
| 110 |
|
| 111 |
@article{ISI:000184808400018, |
| 112 |
Abstract = {{A new non-equilibrium molecular dynamics algorithm is presented based |
| 113 |
on the original work of Willer-Plathe, (1997, J. chem. Phys., 106, |
| 114 |
6082), for the non-equilibrium simulation of heat transport maintaining |
| 115 |
fixed the total momentum as well as the total energy of the system. The |
| 116 |
presented scheme preserves these properties but, unlike the original |
| 117 |
algorithm, is able to deal with multicomponent systems, that is with |
| 118 |
particles of different mass independently of their relative |
| 119 |
concentration. The main idea behind the new procedure is to consider an |
| 120 |
exchange of momentum and energy between the particles in the hot and |
| 121 |
cold regions, to maintain the non-equilibrium conditions, as if they |
| 122 |
undergo a hypothetical elastic collision. The new algorithm can also be |
| 123 |
employed in multicomponent systems for molecular fluids and in a wide |
| 124 |
range of thermodynamic conditions.}}, |
| 125 |
Address = {{4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}}, |
| 126 |
Affiliation = {{Nieto-Draghi, C (Reprint Author), Univ Rovira \& Virgili, ETSEQ, Dept Engn Quim, Avda Paisos Catalans 26, Tarragona 43007, Spain. Univ Rovira \& Virgili, ETSEQ, Dept Engn Quim, Tarragona 43007, Spain.}}, |
| 127 |
Author = {Nieto-Draghi, C and Avalos, JB}, |
| 128 |
Date-Added = {2010-04-14 12:48:08 -0400}, |
| 129 |
Date-Modified = {2010-04-14 12:48:08 -0400}, |
| 130 |
Doc-Delivery-Number = {{712QM}}, |
| 131 |
Doi = {{10.1080/0026897031000154338}}, |
| 132 |
Issn = {{0026-8976}}, |
| 133 |
Journal = {{MOLECULAR PHYSICS}}, |
| 134 |
Journal-Iso = {{Mol. Phys.}}, |
| 135 |
Keywords-Plus = {{BINARY-LIQUID MIXTURES; THERMAL-CONDUCTIVITY; MATTER TRANSPORT; WATER}}, |
| 136 |
Language = {{English}}, |
| 137 |
Month = {{JUL 20}}, |
| 138 |
Number = {{14}}, |
| 139 |
Number-Of-Cited-References = {{20}}, |
| 140 |
Pages = {{2303-2307}}, |
| 141 |
Publisher = {{TAYLOR \& FRANCIS LTD}}, |
| 142 |
Subject-Category = {{Physics, Atomic, Molecular \& Chemical}}, |
| 143 |
Times-Cited = {{13}}, |
| 144 |
Title = {{Non-equilibrium momentum exchange algorithm for molecular dynamics simulation of heat flow in multicomponent systems}}, |
| 145 |
Type = {{Article}}, |
| 146 |
Unique-Id = {{ISI:000184808400018}}, |
| 147 |
Volume = {{101}}, |
| 148 |
Year = {{2003}}, |
| 149 |
Bdsk-Url-1 = {http://dx.doi.org/10.1080/0026897031000154338%7D}} |
| 150 |
|
| 151 |
@article{Bedrov:2000-1, |
| 152 |
Abstract = {{The thermal conductivity of liquid |
| 153 |
octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) has been |
| 154 |
determined from imposed heat flux non-equilibrium molecular dynamics |
| 155 |
(NEMD) simulations using a previously published quantum chemistry-based |
| 156 |
atomistic potential. The thermal conductivity was determined in the |
| 157 |
temperature domain 550 less than or equal to T less than or equal to |
| 158 |
800 K, which corresponds approximately to the existence limits of the |
| 159 |
liquid phase of HMX at atmospheric pressure. The NEMD predictions, |
| 160 |
which comprise the first reported values for thermal conductivity of |
| 161 |
HMX liquid, were found to be consistent with measured values for |
| 162 |
crystalline HMX. The thermal conductivity of liquid HMX was found to |
| 163 |
exhibit a much weaker temperature dependence than the shear viscosity |
| 164 |
and self-diffusion coefficients. (C) 2000 Elsevier Science B.V. All |
| 165 |
rights reserved.}}, |
| 166 |
Address = {{PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}}, |
| 167 |
Affiliation = {{Bedrov, D (Reprint Author), Univ Utah, Dept Mat Sci \& Engn, 122 S Cent Campus Dr,Room 304, Salt Lake City, UT 84112 USA. Univ Utah, Dept Mat Sci \& Engn, Salt Lake City, UT 84112 USA. Univ Utah, Dept Chem \& Fuels Engn, Salt Lake City, UT 84112 USA. Univ Calif Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.}}, |
| 168 |
Author = {Bedrov, D and Smith, GD and Sewell, TD}, |
| 169 |
Date-Added = {2010-04-14 12:26:59 -0400}, |
| 170 |
Date-Modified = {2010-04-14 12:27:52 -0400}, |
| 171 |
Doc-Delivery-Number = {{330PF}}, |
| 172 |
Issn = {{0009-2614}}, |
| 173 |
Journal = {{CHEMICAL PHYSICS LETTERS}}, |
| 174 |
Journal-Iso = {{Chem. Phys. Lett.}}, |
| 175 |
Keywords-Plus = {{FORCE-FIELD}}, |
| 176 |
Language = {{English}}, |
| 177 |
Month = {{JUN 30}}, |
| 178 |
Number = {{1-3}}, |
| 179 |
Number-Of-Cited-References = {{17}}, |
| 180 |
Pages = {{64-68}}, |
| 181 |
Publisher = {{ELSEVIER SCIENCE BV}}, |
| 182 |
Subject-Category = {{Chemistry, Physical; Physics, Atomic, Molecular \& Chemical}}, |
| 183 |
Times-Cited = {{19}}, |
| 184 |
Title = {{Thermal conductivity of liquid octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) from molecular dynamics simulations}}, |
| 185 |
Type = {{Article}}, |
| 186 |
Unique-Id = {{ISI:000087969900011}}, |
| 187 |
Volume = {{324}}, |
| 188 |
Year = {{2000}}} |
| 189 |
|
| 190 |
@article{ISI:000258840700015, |
| 191 |
Abstract = {{By using the embedded-atom method (EAM), a series of molecular dynamics |
| 192 |
(MD) simulations are carried out to calculate the viscosity and |
| 193 |
self-diffusion coefficient of liquid copper from the normal to the |
| 194 |
undercooled states. The simulated results are in reasonable agreement |
| 195 |
with the experimental values available above the melting temperature |
| 196 |
that is also predicted from a solid-liquid-solid sandwich structure. |
| 197 |
The relationship between the viscosity and the self-diffusion |
| 198 |
coefficient is evaluated. It is found that the Stokes-Einstein and |
| 199 |
Sutherland-Einstein relations qualitatively describe this relationship |
| 200 |
within the simulation temperature range. However, the predicted |
| 201 |
constant from MD simulation is close to 1/(3 pi), which is larger than |
| 202 |
the constants of the Stokes-Einstein and Sutherland-Einstein relations.}}, |
| 203 |
Address = {{233 SPRING ST, NEW YORK, NY 10013 USA}}, |
| 204 |
Affiliation = {{Chen, M (Reprint Author), Tsinghua Univ, Dept Engn Mech, Beijing 100084, Peoples R China. {[}Han, X. J.; Chen, M.; Lue, Y. J.] Tsinghua Univ, Dept Engn Mech, Beijing 100084, Peoples R China.}}, |
| 205 |
Author = {Han, X. J. and Chen, M. and Lue, Y. J.}, |
| 206 |
Author-Email = {{mchen@tsinghua.edu.cn}}, |
| 207 |
Date-Added = {2010-04-14 12:00:38 -0400}, |
| 208 |
Date-Modified = {2010-04-14 12:00:38 -0400}, |
| 209 |
Doc-Delivery-Number = {{343GH}}, |
| 210 |
Doi = {{10.1007/s10765-008-0489-7}}, |
| 211 |
Funding-Acknowledgement = {{China Postdoctoral Science Foundation ; National Natural Science Foundation of China {[}50395101, 50371043]}}, |
| 212 |
Funding-Text = {{This work was financially supported by China Postdoctoral Science Foundation and the National Natural Science Foundation of China under grant Nos. of 50395101 and 50371043. The computations are carried out at the Tsinghua National Laboratory for Information Science and Technology, China. The authors are grateful to Mr. D. Q. Yu for valuable discussions.}}, |
| 213 |
Issn = {{0195-928X}}, |
| 214 |
Journal = {{INTERNATIONAL JOURNAL OF THERMOPHYSICS}}, |
| 215 |
Journal-Iso = {{Int. J. Thermophys.}}, |
| 216 |
Keywords = {{copper; molecular simulation; self-diffusion coefficient; viscosity; undercooled}}, |
| 217 |
Keywords-Plus = {{EMBEDDED-ATOM MODEL; THERMOPHYSICAL PROPERTIES; COMPUTER-SIMULATION; TRANSITION-METALS; SHEAR VISCOSITY; ALLOYS; TEMPERATURE; DIFFUSION; BINDING; SURFACE}}, |
| 218 |
Language = {{English}}, |
| 219 |
Month = {{AUG}}, |
| 220 |
Number = {{4}}, |
| 221 |
Number-Of-Cited-References = {{39}}, |
| 222 |
Pages = {{1408-1421}}, |
| 223 |
Publisher = {{SPRINGER/PLENUM PUBLISHERS}}, |
| 224 |
Subject-Category = {{Thermodynamics; Chemistry, Physical; Mechanics; Physics, Applied}}, |
| 225 |
Times-Cited = {{2}}, |
| 226 |
Title = {{Transport properties of undercooled liquid copper: A molecular dynamics study}}, |
| 227 |
Type = {{Article}}, |
| 228 |
Unique-Id = {{ISI:000258840700015}}, |
| 229 |
Volume = {{29}}, |
| 230 |
Year = {{2008}}, |
| 231 |
Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10765-008-0489-7%7D}} |
| 232 |
|
| 233 |
@article{Muller-Plathe:2008, |
| 234 |
Abstract = {{Reverse nonequilibrium molecular dynamics and equilibrium molecular |
| 235 |
dynamics simulations were carried out to compute the shear viscosity of |
| 236 |
the pure ionic liquid system {[}bmim]{[}PF6] at 300 K. The two methods |
| 237 |
yielded consistent results which were also compared to experiments. The |
| 238 |
results showed that the reverse nonequilibrium molecular dynamics |
| 239 |
(RNEMD) methodology can successfully be applied to computation of |
| 240 |
highly viscous ionic liquids. Moreover, this study provides a |
| 241 |
validation of the atomistic force-field developed by Bhargava and |
| 242 |
Balasubramanian (J. Chem. Phys. 2007, 127, 114510) for dynamic |
| 243 |
properties.}}, |
| 244 |
Address = {{1155 16TH ST, NW, WASHINGTON, DC 20036 USA}}, |
| 245 |
Affiliation = {{Wei, Z (Reprint Author), Tech Univ Darmstadt, Petersenstr 30, D-64287 Darmstadt, Germany. {[}Wei Zhao; Leroy, Frederic; Mueller-Plathe, Florian] Tech Univ Darmstadt, D-64287 Darmstadt, Germany. {[}Balasubramanian, Sundaram] Indian Inst Sci, Jawaharlal Nehru Ctr Adv Sci Res, Chem \& Phys Mat Unit, Bangalore 560064, Karnataka, India.}}, |
| 246 |
Author = {Wei Zhao and Leroy, Frederic and Balasubramanian, Sundaram and Mueller-Plathe, Florian}, |
| 247 |
Author-Email = {{w.zhao@theo.chemie.tu-darmstadt.de}}, |
| 248 |
Date-Added = {2010-04-14 11:53:37 -0400}, |
| 249 |
Date-Modified = {2010-04-14 11:54:20 -0400}, |
| 250 |
Doc-Delivery-Number = {{321VS}}, |
| 251 |
Doi = {{10.1021/jp8017869}}, |
| 252 |
Issn = {{1520-6106}}, |
| 253 |
Journal = {{JOURNAL OF PHYSICAL CHEMISTRY B}}, |
| 254 |
Journal-Iso = {{J. Phys. Chem. B}}, |
| 255 |
Keywords-Plus = {{TRANSPORT-PROPERTIES; FORCE-FIELD; TEMPERATURE; SIMULATION; IMIDAZOLIUM; FLUIDS; MODEL; BIS(TRIFLUOROMETHANESULFONYL)IMIDE; PYRIDINIUM; CHLORIDE}}, |
| 256 |
Language = {{English}}, |
| 257 |
Month = {{JUL 10}}, |
| 258 |
Number = {{27}}, |
| 259 |
Number-Of-Cited-References = {{49}}, |
| 260 |
Pages = {{8129-8133}}, |
| 261 |
Publisher = {{AMER CHEMICAL SOC}}, |
| 262 |
Subject-Category = {{Chemistry, Physical}}, |
| 263 |
Times-Cited = {{2}}, |
| 264 |
Title = {{Shear viscosity of the ionic liquid 1-n-butyl 3-methylimidazolium hexafluorophosphate {[}bmim]{[}PF6] computed by reverse nonequilibrium molecular dynamics}}, |
| 265 |
Type = {{Article}}, |
| 266 |
Unique-Id = {{ISI:000257335200022}}, |
| 267 |
Volume = {{112}}, |
| 268 |
Year = {{2008}}, |
| 269 |
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp8017869%7D}} |
| 270 |
|
| 271 |
@article{Muller-Plathe:2002, |
| 272 |
Abstract = {{The reverse nonequilibrium molecular dynamics {[}F. Muller-Plathe, |
| 273 |
Phys. Rev. E 49, 359 (1999)] presented for the calculation of the shear |
| 274 |
viscosity of Lennard-Jones liquids has been extended to atomistic |
| 275 |
models of molecular liquids. The method is improved to overcome the |
| 276 |
problems due to the detailed molecular models. The new technique is |
| 277 |
besides a test with a Lennard-Jones fluid, applied on different |
| 278 |
realistic systems: liquid nitrogen, water, and hexane, in order to |
| 279 |
cover a large range of interactions and systems/architectures. We show |
| 280 |
that all the advantages of the method itemized previously are still |
| 281 |
valid, and that it has a very good efficiency and accuracy making it |
| 282 |
very competitive. (C) 2002 American Institute of Physics.}}, |
| 283 |
Address = {{CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}}, |
| 284 |
Affiliation = {{Bordat, P (Reprint Author), Max Planck Inst Polymer Res, Ackermannweg 10, D-55128 Mainz, Germany. Max Planck Inst Polymer Res, D-55128 Mainz, Germany.}}, |
| 285 |
Author = {Bordat, P and Muller-Plathe, F}, |
| 286 |
Date-Added = {2010-04-14 11:34:42 -0400}, |
| 287 |
Date-Modified = {2010-04-14 11:35:35 -0400}, |
| 288 |
Doc-Delivery-Number = {{521QV}}, |
| 289 |
Doi = {{10.1063/1.1436124}}, |
| 290 |
Issn = {{0021-9606}}, |
| 291 |
Journal = {{JOURNAL OF CHEMICAL PHYSICS}}, |
| 292 |
Journal-Iso = {{J. Chem. Phys.}}, |
| 293 |
Keywords-Plus = {{TRANSPORT-PROPERTIES; PHYSICAL-PROPERTIES; LIQUID ALKANES; N-HEPTADECANE; SIMULATION; WATER; FLOW; MIXTURES; BUTANE; NITROGEN}}, |
| 294 |
Language = {{English}}, |
| 295 |
Month = {{FEB 22}}, |
| 296 |
Number = {{8}}, |
| 297 |
Number-Of-Cited-References = {{47}}, |
| 298 |
Pages = {{3362-3369}}, |
| 299 |
Publisher = {{AMER INST PHYSICS}}, |
| 300 |
Subject-Category = {{Physics, Atomic, Molecular \& Chemical}}, |
| 301 |
Times-Cited = {{33}}, |
| 302 |
Title = {{The shear viscosity of molecular fluids: A calculation by reverse nonequilibrium molecular dynamics}}, |
| 303 |
Type = {{Article}}, |
| 304 |
Unique-Id = {{ISI:000173853600023}}, |
| 305 |
Volume = {{116}}, |
| 306 |
Year = {{2002}}, |
| 307 |
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1436124%7D}} |
| 308 |
|
| 309 |
@article{ISI:000207079300006, |
| 310 |
Abstract = {Non-equilibrium Molecular Dynamics Simulation |
| 311 |
methods have been used to study the ability of |
| 312 |
Embedded Atom Method models of the metals copper and |
| 313 |
gold to reproduce the equilibrium and |
| 314 |
non-equilibrium behavior of metals at a stationary |
| 315 |
and at a moving solid/liquid interface. The |
| 316 |
equilibrium solid/vapor interface was shown to |
| 317 |
display a simple termination of the bulk until the |
| 318 |
temperature of the solid reaches approximate to 90\% |
| 319 |
of the bulk melting point. At and above such |
| 320 |
temperatures the systems exhibit a surface |
| 321 |
disodering known as surface melting. Non-equilibrium |
| 322 |
simulations emulating the action of a picosecond |
| 323 |
laser on the metal were performed to determine the |
| 324 |
regrowth velocity. For copper, the action of a 20 ps |
| 325 |
laser with an absorbed energy of 2-5 mJ/cm(2) |
| 326 |
produced a regrowth velocity of 83-100 m/s, in |
| 327 |
reasonable agreement with the value obtained by |
| 328 |
experiment (>60 m/s). For gold, similar conditions |
| 329 |
produced a slower regrowth velocity of 63 m/s at an |
| 330 |
absorbed energy of 5 mJ/cm(2). This is almost a |
| 331 |
factor of two too low in comparison to experiment |
| 332 |
(>100 m/s). The regrowth velocities of the metals |
| 333 |
seems unexpectedly close to experiment considering |
| 334 |
that the free-electron contribution is ignored in |
| 335 |
the Embeeded Atom Method models used.}, |
| 336 |
Address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}, |
| 337 |
Affiliation = {Clancy, P (Reprint Author), Cornell Univ, Sch Chem Engn, Ithaca, NY 14853 USA. {[}Richardson, Clifton F.; Clancy, Paulette] Cornell Univ, Sch Chem Engn, Ithaca, NY 14853 USA.}, |
| 338 |
Author = {Richardson, Clifton F. and Clancy, Paulette}, |
| 339 |
Date-Added = {2010-04-07 11:24:36 -0400}, |
| 340 |
Date-Modified = {2010-04-07 11:24:36 -0400}, |
| 341 |
Doc-Delivery-Number = {V04SY}, |
| 342 |
Issn = {0892-7022}, |
| 343 |
Journal = {MOLECULAR SIMULATION}, |
| 344 |
Journal-Iso = {Mol. Simul.}, |
| 345 |
Keywords = {Non-equilibrium computer simulation; molecular dynamics; crystal growth; Embedded Atom Method models of metals}, |
| 346 |
Language = {English}, |
| 347 |
Number = {5-6}, |
| 348 |
Number-Of-Cited-References = {36}, |
| 349 |
Pages = {335-355}, |
| 350 |
Publisher = {TAYLOR \& FRANCIS LTD}, |
| 351 |
Subject-Category = {Chemistry, Physical; Physics, Atomic, Molecular \& Chemical}, |
| 352 |
Times-Cited = {7}, |
| 353 |
Title = {PICOSECOND LASER PROCESSING OF COPPER AND GOLD: A COMPUTER SIMULATION STUDY}, |
| 354 |
Type = {Article}, |
| 355 |
Unique-Id = {ISI:000207079300006}, |
| 356 |
Volume = {7}, |
| 357 |
Year = {1991}} |
| 358 |
|
| 359 |
@article{ISI:000167766600035, |
| 360 |
Abstract = {Molecular dynamics simulations are used to |
| 361 |
investigate the separation of water films adjacent |
| 362 |
to a hot metal surface. The simulations clearly show |
| 363 |
that the water layers nearest the surface overheat |
| 364 |
and undergo explosive boiling. For thick films, the |
| 365 |
expansion of the vaporized molecules near the |
| 366 |
surface forces the outer water layers to move away |
| 367 |
from the surface. These results are of interest for |
| 368 |
mass spectrometry of biological molecules, steam |
| 369 |
cleaning of surfaces, and medical procedures.}, |
| 370 |
Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, |
| 371 |
Affiliation = {Garrison, BJ (Reprint Author), Penn State Univ, Dept Chem, University Pk, PA 16802 USA. Penn State Univ, Dept Chem, University Pk, PA 16802 USA. Penn State Univ, Inst Mat Res, University Pk, PA 16802 USA. Univ Virginia, Dept Mat Sci \& Engn, Charlottesville, VA 22903 USA.}, |
| 372 |
Author = {Dou, YS and Zhigilei, LV and Winograd, N and Garrison, BJ}, |
| 373 |
Date-Added = {2010-03-11 15:32:14 -0500}, |
| 374 |
Date-Modified = {2010-03-11 15:32:14 -0500}, |
| 375 |
Doc-Delivery-Number = {416ED}, |
| 376 |
Issn = {1089-5639}, |
| 377 |
Journal = {J. Phys. Chem. A}, |
| 378 |
Journal-Iso = {J. Phys. Chem. A}, |
| 379 |
Keywords-Plus = {MOLECULAR-DYNAMICS SIMULATIONS; ASSISTED LASER-DESORPTION; FROZEN AQUEOUS-SOLUTIONS; COMPUTER-SIMULATION; ORGANIC-SOLIDS; VELOCITY DISTRIBUTIONS; PARTICLE BOMBARDMENT; MASS-SPECTROMETRY; PHASE EXPLOSION; LIQUID WATER}, |
| 380 |
Language = {English}, |
| 381 |
Month = {MAR 29}, |
| 382 |
Number = {12}, |
| 383 |
Number-Of-Cited-References = {65}, |
| 384 |
Pages = {2748-2755}, |
| 385 |
Publisher = {AMER CHEMICAL SOC}, |
| 386 |
Subject-Category = {Chemistry, Physical; Physics, Atomic, Molecular \& Chemical}, |
| 387 |
Times-Cited = {66}, |
| 388 |
Title = {Explosive boiling of water films adjacent to heated surfaces: A microscopic description}, |
| 389 |
Type = {Article}, |
| 390 |
Unique-Id = {ISI:000167766600035}, |
| 391 |
Volume = {105}, |
| 392 |
Year = {2001}} |
| 393 |
|
| 394 |
@article{Maginn:2010, |
| 395 |
Abstract = {The reverse nonequilibrium molecular dynamics |
| 396 |
(RNEMD) method calculates the shear viscosity of a |
| 397 |
fluid by imposing a nonphysical exchange of momentum |
| 398 |
and measuring the resulting shear velocity |
| 399 |
gradient. In this study we investigate the range of |
| 400 |
momentum flux values over which RNEMD yields usable |
| 401 |
(linear) velocity gradients. We find that nonlinear |
| 402 |
velocity profiles result primarily from gradients in |
| 403 |
fluid temperature and density. The temperature |
| 404 |
gradient results from conversion of heat into bulk |
| 405 |
kinetic energy, which is transformed back into heat |
| 406 |
elsewhere via viscous heating. An expression is |
| 407 |
derived to predict the temperature profile resulting |
| 408 |
from a specified momentum flux for a given fluid and |
| 409 |
simulation cell. Although primarily bounded above, |
| 410 |
we also describe milder low-flux limitations. RNEMD |
| 411 |
results for a Lennard-Jones fluid agree with |
| 412 |
equilibrium molecular dynamics and conventional |
| 413 |
nonequilibrium molecular dynamics calculations at |
| 414 |
low shear, but RNEMD underpredicts viscosity |
| 415 |
relative to conventional NEMD at high shear.}, |
| 416 |
Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, |
| 417 |
Affiliation = {Tenney, CM (Reprint Author), Univ Notre Dame, Dept Chem \& Biomol Engn, 182 Fitzpatrick Hall, Notre Dame, IN 46556 USA. {[}Tenney, Craig M.; Maginn, Edward J.] Univ Notre Dame, Dept Chem \& Biomol Engn, Notre Dame, IN 46556 USA.}, |
| 418 |
Article-Number = {014103}, |
| 419 |
Author = {Tenney, Craig M. and Maginn, Edward J.}, |
| 420 |
Author-Email = {ed@nd.edu}, |
| 421 |
Date-Added = {2010-03-09 13:08:41 -0500}, |
| 422 |
Date-Modified = {2010-04-14 12:51:13 -0400}, |
| 423 |
Doc-Delivery-Number = {542DQ}, |
| 424 |
Doi = {10.1063/1.3276454}, |
| 425 |
Funding-Acknowledgement = {U.S. Department of Energy {[}DE-FG36-08G088020]}, |
| 426 |
Funding-Text = {Support for this work was provided by the U.S. Department of Energy (Grant No. DE-FG36-08G088020)}, |
| 427 |
Issn = {0021-9606}, |
| 428 |
Journal = {J. Chem. Phys.}, |
| 429 |
Journal-Iso = {J. Chem. Phys.}, |
| 430 |
Keywords = {Lennard-Jones potential; molecular dynamics method; Navier-Stokes equations; viscosity}, |
| 431 |
Keywords-Plus = {CURRENT AUTOCORRELATION-FUNCTION; IONIC LIQUID; SIMULATIONS; TEMPERATURE}, |
| 432 |
Language = {English}, |
| 433 |
Month = {JAN 7}, |
| 434 |
Number = {1}, |
| 435 |
Number-Of-Cited-References = {20}, |
| 436 |
Publisher = {AMER INST PHYSICS}, |
| 437 |
Subject-Category = {Physics, Atomic, Molecular \& Chemical}, |
| 438 |
Times-Cited = {0}, |
| 439 |
Title = {Limitations and recommendations for the calculation of shear viscosity using reverse nonequilibrium molecular dynamics}, |
| 440 |
Type = {Article}, |
| 441 |
Unique-Id = {ISI:000273472300004}, |
| 442 |
Volume = {132}, |
| 443 |
Year = {2010}, |
| 444 |
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3276454}} |
| 445 |
|
| 446 |
@article{Clancy:1992, |
| 447 |
Abstract = {The regrowth velocity of a crystal from a melt |
| 448 |
depends on contributions from the thermal |
| 449 |
conductivity, heat gradient, and latent heat. The |
| 450 |
relative contributions of these terms to the |
| 451 |
regrowth velocity of the pure metals copper and gold |
| 452 |
during liquid-phase epitaxy are evaluated. These |
| 453 |
results are used to explain how results from |
| 454 |
previous nonequilibrium molecular-dynamics |
| 455 |
simulations using classical potentials are able to |
| 456 |
predict regrowth velocities that are close to the |
| 457 |
experimental values. Results from equilibrium |
| 458 |
molecular dynamics showing the nature of the |
| 459 |
solid-vapor interface of an |
| 460 |
embedded-atom-method-modeled Cu57Ni43 alloy at a |
| 461 |
temperature corresponding to 62\% of the melting |
| 462 |
point are presented. The regrowth of this alloy |
| 463 |
following a simulation of a laser-processing |
| 464 |
experiment is also given, with use of nonequilibrium |
| 465 |
molecular-dynamics techniques. The thermal |
| 466 |
conductivity and temperature gradient in the |
| 467 |
simulation of the alloy are compared to those for |
| 468 |
the pure metals.}, |
| 469 |
Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA}, |
| 470 |
Affiliation = {CORNELL UNIV,SCH CHEM ENGN,ITHACA,NY 14853.}, |
| 471 |
Author = {Richardson, C.~F. and Clancy, P}, |
| 472 |
Date-Added = {2010-01-12 16:17:33 -0500}, |
| 473 |
Date-Modified = {2010-04-08 17:18:25 -0400}, |
| 474 |
Doc-Delivery-Number = {HX378}, |
| 475 |
Issn = {0163-1829}, |
| 476 |
Journal = {Phys. Rev. B}, |
| 477 |
Journal-Iso = {Phys. Rev. B}, |
| 478 |
Keywords-Plus = {SURFACE SEGREGATION; MOLECULAR-DYNAMICS; TRANSITION-METALS; SOLIDIFICATION; GROWTH; CU; NI}, |
| 479 |
Language = {English}, |
| 480 |
Month = {JUN 1}, |
| 481 |
Number = {21}, |
| 482 |
Number-Of-Cited-References = {24}, |
| 483 |
Pages = {12260-12268}, |
| 484 |
Publisher = {AMERICAN PHYSICAL SOC}, |
| 485 |
Subject-Category = {Physics, Condensed Matter}, |
| 486 |
Times-Cited = {11}, |
| 487 |
Title = {CONTRIBUTION OF THERMAL-CONDUCTIVITY TO THE CRYSTAL-REGROWTH VELOCITY OF EMBEDDED-ATOM-METHOD-MODELED METALS AND METAL-ALLOYS}, |
| 488 |
Type = {Article}, |
| 489 |
Unique-Id = {ISI:A1992HX37800010}, |
| 490 |
Volume = {45}, |
| 491 |
Year = {1992}} |
| 492 |
|
| 493 |
@article{Bedrov:2000, |
| 494 |
Abstract = {We have applied a new nonequilibrium molecular |
| 495 |
dynamics (NEMD) method {[}F. Muller-Plathe, |
| 496 |
J. Chem. Phys. 106, 6082 (1997)] previously applied |
| 497 |
to monatomic Lennard-Jones fluids in the |
| 498 |
determination of the thermal conductivity of |
| 499 |
molecular fluids. The method was modified in order |
| 500 |
to be applicable to systems with holonomic |
| 501 |
constraints. Because the method involves imposing a |
| 502 |
known heat flux it is particularly attractive for |
| 503 |
systems involving long-range and many-body |
| 504 |
interactions where calculation of the microscopic |
| 505 |
heat flux is difficult. The predicted thermal |
| 506 |
conductivities of liquid n-butane and water using |
| 507 |
the imposed-flux NEMD method were found to be in a |
| 508 |
good agreement with previous simulations and |
| 509 |
experiment. (C) 2000 American Institute of |
| 510 |
Physics. {[}S0021-9606(00)50841-1].}, |
| 511 |
Address = {2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA}, |
| 512 |
Affiliation = {Bedrov, D (Reprint Author), Univ Utah, Dept Chem \& Fuels Engn, 122 S Cent Campus Dr,Rm 304, Salt Lake City, UT 84112 USA. Univ Utah, Dept Chem \& Fuels Engn, Salt Lake City, UT 84112 USA. Univ Utah, Dept Mat Sci \& Engn, Salt Lake City, UT 84112 USA.}, |
| 513 |
Author = {Bedrov, D and Smith, GD}, |
| 514 |
Date-Added = {2009-11-05 18:21:18 -0500}, |
| 515 |
Date-Modified = {2010-04-14 11:50:48 -0400}, |
| 516 |
Doc-Delivery-Number = {369BF}, |
| 517 |
Issn = {0021-9606}, |
| 518 |
Journal = {J. Chem. Phys.}, |
| 519 |
Journal-Iso = {J. Chem. Phys.}, |
| 520 |
Keywords-Plus = {EFFECTIVE PAIR POTENTIALS; TRANSPORT-PROPERTIES; CANONICAL ENSEMBLE; NORMAL-BUTANE; ALGORITHMS; SHAKE; WATER}, |
| 521 |
Language = {English}, |
| 522 |
Month = {NOV 8}, |
| 523 |
Number = {18}, |
| 524 |
Number-Of-Cited-References = {26}, |
| 525 |
Pages = {8080-8084}, |
| 526 |
Publisher = {AMER INST PHYSICS}, |
| 527 |
Subject-Category = {Physics, Atomic, Molecular \& Chemical}, |
| 528 |
Times-Cited = {23}, |
| 529 |
Title = {Thermal conductivity of molecular fluids from molecular dynamics simulations: Application of a new imposed-flux method}, |
| 530 |
Type = {Article}, |
| 531 |
Unique-Id = {ISI:000090151400044}, |
| 532 |
Volume = {113}, |
| 533 |
Year = {2000}} |
| 534 |
|
| 535 |
@article{ISI:000231042800044, |
| 536 |
Abstract = {The reverse nonequilibrium molecular dynamics |
| 537 |
method for thermal conductivities is adapted to the |
| 538 |
investigation of molecular fluids. The method |
| 539 |
generates a heat flux through the system by suitably |
| 540 |
exchanging velocities of particles located in |
| 541 |
different regions. From the resulting temperature |
| 542 |
gradient, the thermal conductivity is then |
| 543 |
calculated. Different variants of the algorithm and |
| 544 |
their combinations with other system parameters are |
| 545 |
tested: exchange of atomic velocities versus |
| 546 |
exchange of molecular center-of-mass velocities, |
| 547 |
different exchange frequencies, molecular models |
| 548 |
with bond constraints versus models with flexible |
| 549 |
bonds, united-atom versus all-atom models, and |
| 550 |
presence versus absence of a thermostat. To help |
| 551 |
establish the range of applicability, the algorithm |
| 552 |
is tested on different models of benzene, |
| 553 |
cyclohexane, water, and n-hexane. We find that the |
| 554 |
algorithm is robust and that the calculated thermal |
| 555 |
conductivities are insensitive to variations in its |
| 556 |
control parameters. The force field, in contrast, |
| 557 |
has a major influence on the value of the thermal |
| 558 |
conductivity. While calculated and experimental |
| 559 |
thermal conductivities fall into the same order of |
| 560 |
magnitude, in most cases the calculated values are |
| 561 |
systematically larger. United-atom force fields seem |
| 562 |
to do better than all-atom force fields, possibly |
| 563 |
because they remove high-frequency degrees of |
| 564 |
freedom from the simulation, which, in nature, are |
| 565 |
quantum-mechanical oscillators in their ground state |
| 566 |
and do not contribute to heat conduction.}, |
| 567 |
Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, |
| 568 |
Affiliation = {Zhang, MM (Reprint Author), Int Univ Bremen, POB 750 561, D-28725 Bremen, Germany. Int Univ Bremen, D-28725 Bremen, Germany. Banco Cent Brasil, Desup, Diesp, BR-01310922 Sao Paulo, Brazil.}, |
| 569 |
Author = {Zhang, MM and Lussetti, E and de Souza, LES and M\"{u}ller-Plathe, F}, |
| 570 |
Date-Added = {2009-11-05 18:17:33 -0500}, |
| 571 |
Date-Modified = {2009-11-05 18:17:33 -0500}, |
| 572 |
Doc-Delivery-Number = {952YQ}, |
| 573 |
Doi = {10.1021/jp0512255}, |
| 574 |
Issn = {1520-6106}, |
| 575 |
Journal = {J. Phys. Chem. B}, |
| 576 |
Journal-Iso = {J. Phys. Chem. B}, |
| 577 |
Keywords-Plus = {LENNARD-JONES LIQUIDS; TRANSPORT-COEFFICIENTS; SWOLLEN POLYMERS; SHEAR VISCOSITY; MODEL SYSTEMS; SIMULATION; BENZENE; FLUIDS; POTENTIALS; DIFFUSION}, |
| 578 |
Language = {English}, |
| 579 |
Month = {AUG 11}, |
| 580 |
Number = {31}, |
| 581 |
Number-Of-Cited-References = {42}, |
| 582 |
Pages = {15060-15067}, |
| 583 |
Publisher = {AMER CHEMICAL SOC}, |
| 584 |
Subject-Category = {Chemistry, Physical}, |
| 585 |
Times-Cited = {17}, |
| 586 |
Title = {Thermal conductivities of molecular liquids by reverse nonequilibrium molecular dynamics}, |
| 587 |
Type = {Article}, |
| 588 |
Unique-Id = {ISI:000231042800044}, |
| 589 |
Volume = {109}, |
| 590 |
Year = {2005}, |
| 591 |
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0512255%7D}} |
| 592 |
|
| 593 |
@article{ISI:A1997YC32200056, |
| 594 |
Abstract = {Equilibrium molecular dynamics simulations have |
| 595 |
been carried out in the microcanonical ensemble at |
| 596 |
300 and 255 K on the extended simple point charge |
| 597 |
(SPC/E) model of water {[}Berendsen et al., |
| 598 |
J. Phys. Chem. 91, 6269 (1987)]. In addition to a |
| 599 |
number of static and dynamic properties, thermal |
| 600 |
conductivity lambda has been calculated via |
| 601 |
Green-Kubo integration of the heat current time |
| 602 |
correlation functions (CF's) in the atomic and |
| 603 |
molecular formalism, at wave number k=0. The |
| 604 |
calculated values (0.67 +/- 0.04 W/mK at 300 K and |
| 605 |
0.52 +/- 0.03 W/mK at 255 K) are in good agreement |
| 606 |
with the experimental data (0.61 W/mK at 300 K and |
| 607 |
0.49 W/mK at 255 K). A negative long-time tail of |
| 608 |
the heat current CF, more apparent at 255 K, is |
| 609 |
responsible for the anomalous decrease of lambda |
| 610 |
with temperature. An analysis of the dynamical modes |
| 611 |
contributing to lambda has shown that its value is |
| 612 |
due to two low-frequency exponential-like modes, a |
| 613 |
faster collisional mode, with positive contribution, |
| 614 |
and a slower one, which determines the negative |
| 615 |
long-time tail. A comparison of the molecular and |
| 616 |
atomic spectra of the heat current CF has suggested |
| 617 |
that higher-frequency modes should not contribute to |
| 618 |
lambda in this temperature range. Generalized |
| 619 |
thermal diffusivity D-T(k) decreases as a function |
| 620 |
of k, after an initial minor increase at k = |
| 621 |
k(min). The k dependence of the generalized |
| 622 |
thermodynamic properties has been calculated in the |
| 623 |
atomic and molecular formalisms. The observed |
| 624 |
differences have been traced back to intramolecular |
| 625 |
or intermolecular rotational effects and related to |
| 626 |
the partial structure functions. Finally, from the |
| 627 |
results we calculated it appears that the SPC/E |
| 628 |
model gives results in better agreement with |
| 629 |
experimental data than the transferable |
| 630 |
intermolecular potential with four points TIP4P |
| 631 |
water model {[}Jorgensen et al., J. Chem. Phys. 79, |
| 632 |
926 (1983)], with a larger improvement for, e.g., |
| 633 |
diffusion, viscosities, and dielectric properties |
| 634 |
and a smaller one for thermal conductivity. The |
| 635 |
SPC/E model shares, to a smaller extent, the |
| 636 |
insufficient slowing down of dynamics at low |
| 637 |
temperature already found for the TIP4P water |
| 638 |
model.}, |
| 639 |
Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA}, |
| 640 |
Affiliation = {UNIV PISA,DIPARTIMENTO CHIM \& CHIM IND,I-56126 PISA,ITALY. CNR,IST FIS ATOM \& MOL,I-56127 PISA,ITALY.}, |
| 641 |
Author = {Bertolini, D and Tani, A}, |
| 642 |
Date-Added = {2009-10-30 15:41:21 -0400}, |
| 643 |
Date-Modified = {2009-10-30 15:41:21 -0400}, |
| 644 |
Doc-Delivery-Number = {YC322}, |
| 645 |
Issn = {1063-651X}, |
| 646 |
Journal = {Phys. Rev. E}, |
| 647 |
Journal-Iso = {Phys. Rev. E}, |
| 648 |
Keywords-Plus = {TIME-CORRELATION-FUNCTIONS; LENNARD-JONES LIQUID; TRANSPORT-PROPERTIES; SUPERCOOLED WATER; DENSITY; SIMULATIONS; RELAXATION; VELOCITY; ELECTRON; FLUIDS}, |
| 649 |
Language = {English}, |
| 650 |
Month = {OCT}, |
| 651 |
Number = {4}, |
| 652 |
Number-Of-Cited-References = {35}, |
| 653 |
Pages = {4135-4151}, |
| 654 |
Publisher = {AMERICAN PHYSICAL SOC}, |
| 655 |
Subject-Category = {Physics, Fluids \& Plasmas; Physics, Mathematical}, |
| 656 |
Times-Cited = {18}, |
| 657 |
Title = {Thermal conductivity of water: Molecular dynamics and generalized hydrodynamics results}, |
| 658 |
Type = {Article}, |
| 659 |
Unique-Id = {ISI:A1997YC32200056}, |
| 660 |
Volume = {56}, |
| 661 |
Year = {1997}} |
| 662 |
|
| 663 |
@article{Meineke:2005gd, |
| 664 |
Abstract = {OOPSE is a new molecular dynamics simulation program |
| 665 |
that is capable of efficiently integrating equations |
| 666 |
of motion for atom types with orientational degrees |
| 667 |
of freedom (e.g. #sticky# atoms and point |
| 668 |
dipoles). Transition metals can also be simulated |
| 669 |
using the embedded atom method (EAM) potential |
| 670 |
included in the code. Parallel simulations are |
| 671 |
carried out using the force-based decomposition |
| 672 |
method. Simulations are specified using a very |
| 673 |
simple C-based meta-data language. A number of |
| 674 |
advanced integrators are included, and the basic |
| 675 |
integrator for orientational dynamics provides |
| 676 |
substantial improvements over older quaternion-based |
| 677 |
schemes.}, |
| 678 |
Address = {111 RIVER ST, HOBOKEN, NJ 07030 USA}, |
| 679 |
Author = {Meineke, M. A. and Vardeman, C. F. and Lin, T and Fennell, CJ and Gezelter, J. D.}, |
| 680 |
Date-Added = {2009-10-01 18:43:03 -0400}, |
| 681 |
Date-Modified = {2010-04-13 09:11:16 -0400}, |
| 682 |
Doi = {DOI 10.1002/jcc.20161}, |
| 683 |
Isi = {000226558200006}, |
| 684 |
Isi-Recid = {142688207}, |
| 685 |
Isi-Ref-Recids = {67885400 50663994 64190493 93668415 46699855 89992422 57614458 49016001 61447131 111114169 68770425 52728075 102422498 66381878 32391149 134477335 53221357 9929643 59492217 69681001 99223832 142688208 94600872 91658572 54857943 117365867 69323123 49588888 109970172 101670714 142688209 121603296 94652379 96449138 99938010 112825758 114905670 86802042 121339042 104794914 82674909 72096791 93668384 90513335 142688210 23060767 63731466 109033408 76303716 31384453 97861662 71842426 130707771 125809946 66381889 99676497}, |
| 686 |
Journal = {J. Comp. Chem.}, |
| 687 |
Keywords = {OOPSE; molecular dynamics}, |
| 688 |
Month = feb, |
| 689 |
Number = {3}, |
| 690 |
Pages = {252-271}, |
| 691 |
Publisher = {JOHN WILEY \& SONS INC}, |
| 692 |
Times-Cited = {9}, |
| 693 |
Title = {OOPSE: An object-oriented parallel simulation engine for molecular dynamics}, |
| 694 |
Volume = {26}, |
| 695 |
Year = {2005}, |
| 696 |
Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000226558200006}, |
| 697 |
Bdsk-Url-2 = {http://dx.doi.org/10.1002/jcc.20161}} |
| 698 |
|
| 699 |
@article{ISI:000080382700030, |
| 700 |
Abstract = {A nonequilibrium method for calculating the shear |
| 701 |
viscosity is presented. It reverses the |
| 702 |
cause-and-effect picture customarily used in |
| 703 |
nonequilibrium molecular dynamics: the effect, the |
| 704 |
momentum flux or stress, is imposed, whereas the |
| 705 |
cause, the velocity gradient or shear rate, is |
| 706 |
obtained from the simulation. It differs from other |
| 707 |
Norton-ensemble methods by the way in which the |
| 708 |
steady-state momentum flux is maintained. This |
| 709 |
method involves a simple exchange of particle |
| 710 |
momenta, which is easy to implement. Moreover, it |
| 711 |
can be made to conserve the total energy as well as |
| 712 |
the total linear momentum, so no coupling to an |
| 713 |
external temperature bath is needed. The resulting |
| 714 |
raw data, the velocity profile, is a robust and |
| 715 |
rapidly converging property. The method is tested on |
| 716 |
the Lennard-Jones fluid near its triple point. It |
| 717 |
yields a viscosity of 3.2-3.3, in Lennard-Jones |
| 718 |
reduced units, in agreement with literature |
| 719 |
results. {[}S1063-651X(99)03105-0].}, |
| 720 |
Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA}, |
| 721 |
Affiliation = {Muller-Plathe, F (Reprint Author), Max Planck Inst Polymerforsch, Ackermannweg 10, D-55128 Mainz, Germany. Max Planck Inst Polymerforsch, D-55128 Mainz, Germany.}, |
| 722 |
Author = {M\"{u}ller-Plathe, F}, |
| 723 |
Date-Added = {2009-10-01 14:07:30 -0400}, |
| 724 |
Date-Modified = {2009-10-01 14:07:30 -0400}, |
| 725 |
Doc-Delivery-Number = {197TX}, |
| 726 |
Issn = {1063-651X}, |
| 727 |
Journal = {Phys. Rev. E}, |
| 728 |
Journal-Iso = {Phys. Rev. E}, |
| 729 |
Language = {English}, |
| 730 |
Month = {MAY}, |
| 731 |
Number = {5, Part A}, |
| 732 |
Number-Of-Cited-References = {17}, |
| 733 |
Pages = {4894-4898}, |
| 734 |
Publisher = {AMERICAN PHYSICAL SOC}, |
| 735 |
Subject-Category = {Physics, Fluids \& Plasmas; Physics, Mathematical}, |
| 736 |
Times-Cited = {57}, |
| 737 |
Title = {Reversing the perturbation in nonequilibrium molecular dynamics: An easy way to calculate the shear viscosity of fluids}, |
| 738 |
Type = {Article}, |
| 739 |
Unique-Id = {ISI:000080382700030}, |
| 740 |
Volume = {59}, |
| 741 |
Year = {1999}} |
| 742 |
|
| 743 |
@article{Maginn:2007, |
| 744 |
Abstract = {Atomistic simulations are conducted to examine the |
| 745 |
dependence of the viscosity of |
| 746 |
1-ethyl-3-methylimidazolium |
| 747 |
bis(trifluoromethanesulfonyl)imide on temperature |
| 748 |
and water content. A nonequilibrium molecular |
| 749 |
dynamics procedure is utilized along with an |
| 750 |
established fixed charge force field. It is found |
| 751 |
that the simulations quantitatively capture the |
| 752 |
temperature dependence of the viscosity as well as |
| 753 |
the drop in viscosity that occurs with increasing |
| 754 |
water content. Using mixture viscosity models, we |
| 755 |
show that the relative drop in viscosity with water |
| 756 |
content is actually less than that that would be |
| 757 |
predicted for an ideal system. This finding is at |
| 758 |
odds with the popular notion that small amounts of |
| 759 |
water cause an unusually large drop in the viscosity |
| 760 |
of ionic liquids. The simulations suggest that, due |
| 761 |
to preferential association of water with anions and |
| 762 |
the formation of water clusters, the excess molar |
| 763 |
volume is negative. This means that dissolved water |
| 764 |
is actually less effective at lowering the viscosity |
| 765 |
of these mixtures when compared to a solute obeying |
| 766 |
ideal mixing behavior. The use of a nonequilibrium |
| 767 |
simulation technique enables diffusive behavior to |
| 768 |
be observed on the time scale of the simulations, |
| 769 |
and standard equilibrium molecular dynamics resulted |
| 770 |
in sub-diffusive behavior even over 2 ns of |
| 771 |
simulation time.}, |
| 772 |
Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, |
| 773 |
Affiliation = {Maginn, EJ (Reprint Author), Univ Notre Dame, Dept Chem \& Biomol Engn, 182 Fitzpatrick Hall, Notre Dame, IN 46556 USA. Univ Notre Dame, Dept Chem \& Biomol Engn, Notre Dame, IN 46556 USA.}, |
| 774 |
Author = {Kelkar, Manish S. and Maginn, Edward J.}, |
| 775 |
Author-Email = {ed@nd.edu}, |
| 776 |
Date-Added = {2009-09-29 17:07:17 -0400}, |
| 777 |
Date-Modified = {2010-04-14 12:51:02 -0400}, |
| 778 |
Doc-Delivery-Number = {163VA}, |
| 779 |
Doi = {10.1021/jp0686893}, |
| 780 |
Issn = {1520-6106}, |
| 781 |
Journal = {J. Phys. Chem. B}, |
| 782 |
Journal-Iso = {J. Phys. Chem. B}, |
| 783 |
Keywords-Plus = {MOLECULAR-DYNAMICS SIMULATION; MOMENTUM IMPULSE RELAXATION; FORCE-FIELD; TRANSPORT-PROPERTIES; PHYSICAL-PROPERTIES; SIMPLE FLUID; CHLORIDE; MODEL; SALTS; ARCHITECTURE}, |
| 784 |
Language = {English}, |
| 785 |
Month = {MAY 10}, |
| 786 |
Number = {18}, |
| 787 |
Number-Of-Cited-References = {57}, |
| 788 |
Pages = {4867-4876}, |
| 789 |
Publisher = {AMER CHEMICAL SOC}, |
| 790 |
Subject-Category = {Chemistry, Physical}, |
| 791 |
Times-Cited = {35}, |
| 792 |
Title = {Effect of temperature and water content on the shear viscosity of the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide as studied by atomistic simulations}, |
| 793 |
Type = {Article}, |
| 794 |
Unique-Id = {ISI:000246190100032}, |
| 795 |
Volume = {111}, |
| 796 |
Year = {2007}, |
| 797 |
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0686893%7D}, |
| 798 |
Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0686893}} |
| 799 |
|
| 800 |
@article{MullerPlathe:1997xw, |
| 801 |
Abstract = {A nonequilibrium molecular dynamics method for |
| 802 |
calculating the thermal conductivity is |
| 803 |
presented. It reverses the usual cause and effect |
| 804 |
picture. The ''effect,'' the heat flux, is imposed |
| 805 |
on the system and the ''cause,'' the temperature |
| 806 |
gradient is obtained from the simulation. Besides |
| 807 |
being very simple to implement, the scheme offers |
| 808 |
several advantages such as compatibility with |
| 809 |
periodic boundary conditions, conservation of total |
| 810 |
energy and total linear momentum, and the sampling |
| 811 |
of a rapidly converging quantity (temperature |
| 812 |
gradient) rather than a slowly converging one (heat |
| 813 |
flux). The scheme is tested on the Lennard-Jones |
| 814 |
fluid. (C) 1997 American Institute of Physics.}, |
| 815 |
Address = {WOODBURY}, |
| 816 |
Author = {M\"{u}ller-Plathe, F.}, |
| 817 |
Cited-Reference-Count = {13}, |
| 818 |
Date = {APR 8}, |
| 819 |
Date-Added = {2009-09-21 16:51:21 -0400}, |
| 820 |
Date-Modified = {2009-09-21 16:51:21 -0400}, |
| 821 |
Document-Type = {Article}, |
| 822 |
Isi = {ISI:A1997WR62000032}, |
| 823 |
Isi-Document-Delivery-Number = {WR620}, |
| 824 |
Iso-Source-Abbreviation = {J. Chem. Phys.}, |
| 825 |
Issn = {0021-9606}, |
| 826 |
Journal = {J. Chem. Phys.}, |
| 827 |
Language = {English}, |
| 828 |
Month = {Apr}, |
| 829 |
Number = {14}, |
| 830 |
Page-Count = {4}, |
| 831 |
Pages = {6082--6085}, |
| 832 |
Publication-Type = {J}, |
| 833 |
Publisher = {AMER INST PHYSICS}, |
| 834 |
Publisher-Address = {CIRCULATION FULFILLMENT DIV, 500 SUNNYSIDE BLVD, WOODBURY, NY 11797-2999}, |
| 835 |
Reprint-Address = {MullerPlathe, F, MAX PLANCK INST POLYMER RES, D-55128 MAINZ, GERMANY.}, |
| 836 |
Source = {J CHEM PHYS}, |
| 837 |
Subject-Category = {Physics, Atomic, Molecular & Chemical}, |
| 838 |
Times-Cited = {106}, |
| 839 |
Title = {A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity}, |
| 840 |
Volume = {106}, |
| 841 |
Year = {1997}} |
| 842 |
|
| 843 |
@article{Muller-Plathe:1999ek, |
| 844 |
Abstract = {A novel non-equilibrium method for calculating |
| 845 |
transport coefficients is presented. It reverses the |
| 846 |
experimental cause-and-effect picture, e.g. for the |
| 847 |
calculation of viscosities: the effect, the momentum |
| 848 |
flux or stress, is imposed, whereas the cause, the |
| 849 |
velocity gradient or shear rates, is obtained from |
| 850 |
the simulation. It differs from other |
| 851 |
Norton-ensemble methods by the way, in which the |
| 852 |
steady-state fluxes are maintained. This method |
| 853 |
involves a simple exchange of particle momenta, |
| 854 |
which is easy to implement and to analyse. Moreover, |
| 855 |
it can be made to conserve the total energy as well |
| 856 |
as the total linear momentum, so no thermostatting |
| 857 |
is needed. The resulting raw data are robust and |
| 858 |
rapidly converging. The method is tested on the |
| 859 |
calculation of the shear viscosity, the thermal |
| 860 |
conductivity and the Soret coefficient (thermal |
| 861 |
diffusion) for the Lennard-Jones (LJ) fluid near its |
| 862 |
triple point. Possible applications to other |
| 863 |
transport coefficients and more complicated systems |
| 864 |
are discussed. (C) 1999 Elsevier Science Ltd. All |
| 865 |
rights reserved.}, |
| 866 |
Address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, |
| 867 |
Author = {M\"{u}ller-Plathe, F and Reith, D}, |
| 868 |
Date-Added = {2009-09-21 16:47:07 -0400}, |
| 869 |
Date-Modified = {2009-09-21 16:47:07 -0400}, |
| 870 |
Isi = {000082266500004}, |
| 871 |
Isi-Recid = {111564960}, |
| 872 |
Isi-Ref-Recids = {64516210 89773595 53816621 60134000 94875498 60964023 90228608 85968509 86405859 63979644 108048497 87560156 577165 103281654 111564961 83735333 99953572 88476740 110174781 111564963 6599000 75892253}, |
| 873 |
Journal = {Computational and Theoretical Polymer Science}, |
| 874 |
Keywords = {viscosity; Ludwig-Soret effect; thermal conductivity; Onsager coefficents; non-equilibrium molecular dynamics}, |
| 875 |
Number = {3-4}, |
| 876 |
Pages = {203-209}, |
| 877 |
Publisher = {ELSEVIER SCI LTD}, |
| 878 |
Times-Cited = {15}, |
| 879 |
Title = {Cause and effect reversed in non-equilibrium molecular dynamics: an easy route to transport coefficients}, |
| 880 |
Volume = {9}, |
| 881 |
Year = {1999}, |
| 882 |
Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000082266500004}} |
| 883 |
|
| 884 |
@article{Viscardy:2007lq, |
| 885 |
Abstract = {The thermal conductivity is calculated with the |
| 886 |
Helfand-moment method in the Lennard-Jones fluid |
| 887 |
near the triple point. The Helfand moment of thermal |
| 888 |
conductivity is here derived for molecular dynamics |
| 889 |
with periodic boundary conditions. Thermal |
| 890 |
conductivity is given by a generalized Einstein |
| 891 |
relation with this Helfand moment. The authors |
| 892 |
compute thermal conductivity by this new method and |
| 893 |
compare it with their own values obtained by the |
| 894 |
standard Green-Kubo method. The agreement is |
| 895 |
excellent. (C) 2007 American Institute of Physics.}, |
| 896 |
Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, |
| 897 |
Author = {Viscardy, S. and Servantie, J. and Gaspard, P.}, |
| 898 |
Date-Added = {2009-09-21 16:37:20 -0400}, |
| 899 |
Date-Modified = {2009-09-21 16:37:20 -0400}, |
| 900 |
Doi = {DOI 10.1063/1.2724821}, |
| 901 |
Isi = {000246453900035}, |
| 902 |
Isi-Recid = {156192451}, |
| 903 |
Isi-Ref-Recids = {18794442 84473620 156192452 41891249 90040203 110174972 59859940 47256160 105716249 91804339 93329429 95967319 6199670 1785176 105872066 6325196 65361295 71941152 4307928 23120502 54053395 149068110 4811016 99953572 59859908 132156782 156192449}, |
| 904 |
Journal = {J. Chem. Phys.}, |
| 905 |
Month = may, |
| 906 |
Number = {18}, |
| 907 |
Publisher = {AMER INST PHYSICS}, |
| 908 |
Times-Cited = {3}, |
| 909 |
Title = {Transport and Helfand moments in the Lennard-Jones fluid. II. Thermal conductivity}, |
| 910 |
Volume = {126}, |
| 911 |
Year = {2007}, |
| 912 |
Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000246453900035}, |
| 913 |
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2724821}} |
| 914 |
|
| 915 |
@article{Viscardy:2007bh, |
| 916 |
Abstract = {The authors propose a new method, the Helfand-moment |
| 917 |
method, to compute the shear viscosity by |
| 918 |
equilibrium molecular dynamics in periodic |
| 919 |
systems. In this method, the shear viscosity is |
| 920 |
written as an Einstein-type relation in terms of the |
| 921 |
variance of the so-called Helfand moment. This |
| 922 |
quantity is modified in order to satisfy systems |
| 923 |
with periodic boundary conditions usually considered |
| 924 |
in molecular dynamics. They calculate the shear |
| 925 |
viscosity in the Lennard-Jones fluid near the triple |
| 926 |
point thanks to this new technique. They show that |
| 927 |
the results of the Helfand-moment method are in |
| 928 |
excellent agreement with the results of the standard |
| 929 |
Green-Kubo method. (C) 2007 American Institute of |
| 930 |
Physics.}, |
| 931 |
Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, |
| 932 |
Author = {Viscardy, S. and Servantie, J. and Gaspard, P.}, |
| 933 |
Date-Added = {2009-09-21 16:37:19 -0400}, |
| 934 |
Date-Modified = {2009-09-21 16:37:19 -0400}, |
| 935 |
Doi = {DOI 10.1063/1.2724820}, |
| 936 |
Isi = {000246453900034}, |
| 937 |
Isi-Recid = {156192449}, |
| 938 |
Isi-Ref-Recids = {18794442 89109900 84473620 86837966 26564374 23367140 83161139 75750220 90040203 110174972 5885 67722779 91461489 42484251 77907850 93329429 95967319 105716249 6199670 1785176 105872066 6325196 129596740 120782555 51131244 65361295 41141868 4307928 21555860 23120502 563068 120721875 142813985 135942402 4811016 86224873 57621419 85506488 89860062 44796632 51381285 132156779 156192450 132156782 156192451}, |
| 939 |
Journal = {J. Chem. Phys.}, |
| 940 |
Month = may, |
| 941 |
Number = {18}, |
| 942 |
Publisher = {AMER INST PHYSICS}, |
| 943 |
Times-Cited = {1}, |
| 944 |
Title = {Transport and Helfand moments in the Lennard-Jones fluid. I. Shear viscosity}, |
| 945 |
Volume = {126}, |
| 946 |
Year = {2007}, |
| 947 |
Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000246453900034}, |
| 948 |
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2724820}} |
