| 2 |
|
%% http://bibdesk.sourceforge.net/ |
| 3 |
|
|
| 4 |
|
|
| 5 |
< |
%% Created for Kelsey Stocker at 2014-01-08 15:53:32 -0500 |
| 5 |
> |
%% Created for Dan Gezelter at 2014-03-13 11:05:16 -0400 |
| 6 |
|
|
| 7 |
|
|
| 8 |
|
%% Saved with string encoding Unicode (UTF-8) |
| 73 |
|
@string{ss = {Surf. Sci.}} |
| 74 |
|
|
| 75 |
|
|
| 76 |
+ |
@article{Berendsen87, |
| 77 |
+ |
Author = {Berendsen, H. J. C. and Grigera, J. R. and Straatsma, T. P.}, |
| 78 |
+ |
Date-Added = {2014-03-13 15:02:07 +0000}, |
| 79 |
+ |
Date-Modified = {2014-03-13 15:02:07 +0000}, |
| 80 |
+ |
Doi = {10.1021/j100308a038}, |
| 81 |
+ |
Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100308a038}, |
| 82 |
+ |
Journal = {The Journal of Physical Chemistry}, |
| 83 |
+ |
Number = {24}, |
| 84 |
+ |
Pages = {6269-6271}, |
| 85 |
+ |
Title = {The missing term in effective pair potentials}, |
| 86 |
+ |
Url = {http://pubs.acs.org/doi/abs/10.1021/j100308a038}, |
| 87 |
+ |
Volume = {91}, |
| 88 |
+ |
Year = {1987}, |
| 89 |
+ |
Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100308a038}, |
| 90 |
+ |
Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100308a038}} |
| 91 |
+ |
|
| 92 |
+ |
@article{Stocker:2013cl, |
| 93 |
+ |
Author = {Stocker, Kelsey M. and Gezelter, J. Daniel}, |
| 94 |
+ |
Date-Added = {2014-03-13 14:20:18 +0000}, |
| 95 |
+ |
Date-Modified = {2014-03-13 14:21:57 +0000}, |
| 96 |
+ |
Doi = {10.1021/jp312734f}, |
| 97 |
+ |
Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp312734f}, |
| 98 |
+ |
Journal = {The Journal of Physical Chemistry C}, |
| 99 |
+ |
Number = {15}, |
| 100 |
+ |
Pages = {7605-7612}, |
| 101 |
+ |
Title = {Simulations of Heat Conduction at Thiolate-Capped Gold Surfaces: The Role of Chain Length and Solvent Penetration}, |
| 102 |
+ |
Url = {http://pubs.acs.org/doi/abs/10.1021/jp312734f}, |
| 103 |
+ |
Volume = {117}, |
| 104 |
+ |
Year = {2013}, |
| 105 |
+ |
Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp312734f}, |
| 106 |
+ |
Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp312734f}} |
| 107 |
+ |
|
| 108 |
+ |
@article{Picalek:2009rz, |
| 109 |
+ |
Abstract = {Temperature dependence of viscosity of butyl-3-methylimidazolium |
| 110 |
+ |
hexafluorophosphate is investigated by non-equilibrium molecular |
| 111 |
+ |
dynamics simulations with cosine-modulated force in the temperature |
| 112 |
+ |
range from 360 to 480K. It is shown that this method is able to |
| 113 |
+ |
correctly predict the shear viscosity. The simulation setting and |
| 114 |
+ |
choice of the force field are discussed in detail. The all-atom force |
| 115 |
+ |
field exhibits a bad convergence and the shear viscosity is |
| 116 |
+ |
overestimated, while the simple united atom model predicts the kinetics |
| 117 |
+ |
very well. The results are compared with the equilibrium molecular |
| 118 |
+ |
dynamics simulations. The relationship between the diffusion |
| 119 |
+ |
coefficient and viscosity is examined by means of the hydrodynamic |
| 120 |
+ |
radii calculated from the Stokes-Einstein equation and the solvation |
| 121 |
+ |
properties are discussed.}, |
| 122 |
+ |
Address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}, |
| 123 |
+ |
Affiliation = {Kolafa, J (Reprint Author), Prague Inst Chem Technol, Dept Phys Chem, CR-16628 Prague, Czech Republic. {[}Picalek, Jan; Kolafa, Jiri] Prague Inst Chem Technol, Dept Phys Chem, CR-16628 Prague, Czech Republic.}, |
| 124 |
+ |
Author = {Picalek, Jan and Kolafa, Jiri}, |
| 125 |
+ |
Author-Email = {jiri.kolafa@vscht.cz}, |
| 126 |
+ |
Date-Added = {2014-03-13 14:11:53 +0000}, |
| 127 |
+ |
Date-Modified = {2014-03-13 14:12:08 +0000}, |
| 128 |
+ |
Doc-Delivery-Number = {448FD}, |
| 129 |
+ |
Doi = {10.1080/08927020802680703}, |
| 130 |
+ |
Funding-Acknowledgement = {Czech Science Foundation {[}203/07/1006]; Czech Ministry of Education {[}LC512]}, |
| 131 |
+ |
Funding-Text = {We gratefully acknowledge a support from the Czech Science Foundation (project 203/07/1006) and the computing facilities from the Czech Ministry of Education (Center for Biomolecules and Complex Molecular Systems, project LC512).}, |
| 132 |
+ |
Issn = {0892-7022}, |
| 133 |
+ |
Journal = {Mol. Simul.}, |
| 134 |
+ |
Journal-Iso = {Mol. Simul.}, |
| 135 |
+ |
Keywords = {room temperature ionic liquids; viscosity; non-equilibrium molecular dynamics; solvation; imidazolium}, |
| 136 |
+ |
Keywords-Plus = {1-N-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE; PHYSICOCHEMICAL PROPERTIES; COMPUTER-SIMULATION; PHYSICAL-PROPERTIES; IMIDAZOLIUM CATION; FORCE-FIELD; AB-INITIO; TEMPERATURE; CHLORIDE; CONDUCTIVITY}, |
| 137 |
+ |
Language = {English}, |
| 138 |
+ |
Number = {8}, |
| 139 |
+ |
Number-Of-Cited-References = {50}, |
| 140 |
+ |
Pages = {685-690}, |
| 141 |
+ |
Publisher = {TAYLOR \& FRANCIS LTD}, |
| 142 |
+ |
Subject-Category = {Chemistry, Physical; Physics, Atomic, Molecular \& Chemical}, |
| 143 |
+ |
Times-Cited = {2}, |
| 144 |
+ |
Title = {Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation}, |
| 145 |
+ |
Type = {Article}, |
| 146 |
+ |
Unique-Id = {ISI:000266247600008}, |
| 147 |
+ |
Volume = {35}, |
| 148 |
+ |
Year = {2009}, |
| 149 |
+ |
Bdsk-Url-1 = {http://dx.doi.org/10.1080/08927020802680703%7D}} |
| 150 |
+ |
|
| 151 |
+ |
@article{Backer:2005sf, |
| 152 |
+ |
Author = {J. A. Backer and C. P. Lowe and H. C. J. Hoefsloot and P. D. Iedema}, |
| 153 |
+ |
Date-Added = {2014-03-13 14:11:38 +0000}, |
| 154 |
+ |
Date-Modified = {2014-03-13 14:12:08 +0000}, |
| 155 |
+ |
Doi = {10.1063/1.1883163}, |
| 156 |
+ |
Eid = {154503}, |
| 157 |
+ |
Journal = {J. Chem. Phys.}, |
| 158 |
+ |
Keywords = {Poiseuille flow; flow simulation; Lennard-Jones potential; viscosity; boundary layers; computational fluid dynamics}, |
| 159 |
+ |
Number = {15}, |
| 160 |
+ |
Numpages = {6}, |
| 161 |
+ |
Pages = {154503}, |
| 162 |
+ |
Publisher = {AIP}, |
| 163 |
+ |
Title = {Poiseuille flow to measure the viscosity of particle model fluids}, |
| 164 |
+ |
Url = {http://link.aip.org/link/?JCP/122/154503/1}, |
| 165 |
+ |
Volume = {122}, |
| 166 |
+ |
Year = {2005}, |
| 167 |
+ |
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/122/154503/1}, |
| 168 |
+ |
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1883163}} |
| 169 |
+ |
|
| 170 |
+ |
@article{Vasquez:2004ty, |
| 171 |
+ |
Abstract = {A method for fast calculation of viscosity from molecular dynamics simulation is revisited. The method consists of using a steady-state periodic perturbation. A methodology to choose the amplitude of the external perturbation, which is one of the major practical issues in the original technique of Gosling et al. {$[$}Mol. Phys. 26: 1475 (1973){$]$} is proposed. The amplitude of the perturbation required for fast caculations and the viscosity values for wide ranges of temperature and density of the Lennard-Jones (LJ) model fluid are reported. The viscosity results are in agreement with recent LJ viscosity calculations. Additionally, the simulations demonstrate that the proposed approach is suitable to efficiently generate viscosity data of good quality.}, |
| 172 |
+ |
Author = {Vasquez, V. R. and Macedo, E. A. and Zabaloy, M. S.}, |
| 173 |
+ |
Date = {2004/11/02/}, |
| 174 |
+ |
Date-Added = {2014-03-13 14:11:31 +0000}, |
| 175 |
+ |
Date-Modified = {2014-03-13 14:12:08 +0000}, |
| 176 |
+ |
Day = {02}, |
| 177 |
+ |
Journal = {Int. J. Thermophys.}, |
| 178 |
+ |
M3 = {10.1007/s10765-004-7736-3}, |
| 179 |
+ |
Month = {11}, |
| 180 |
+ |
Number = {6}, |
| 181 |
+ |
Pages = {1799--1818}, |
| 182 |
+ |
Title = {Lennard-Jones Viscosities in Wide Ranges of Temperature and Density: Fast Calculations Using a Steady--State Periodic Perturbation Method}, |
| 183 |
+ |
Ty = {JOUR}, |
| 184 |
+ |
Url = {http://dx.doi.org/10.1007/s10765-004-7736-3}, |
| 185 |
+ |
Volume = {25}, |
| 186 |
+ |
Year = {2004}, |
| 187 |
+ |
Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10765-004-7736-3}} |
| 188 |
+ |
|
| 189 |
+ |
@article{Hess:2002nr, |
| 190 |
+ |
Author = {Berk Hess}, |
| 191 |
+ |
Date-Added = {2014-03-13 14:11:23 +0000}, |
| 192 |
+ |
Date-Modified = {2014-03-13 14:12:08 +0000}, |
| 193 |
+ |
Doi = {10.1063/1.1421362}, |
| 194 |
+ |
Journal = {J. Chem. Phys.}, |
| 195 |
+ |
Keywords = {viscosity; molecular dynamics method; liquid theory; shear flow}, |
| 196 |
+ |
Number = {1}, |
| 197 |
+ |
Pages = {209-217}, |
| 198 |
+ |
Publisher = {AIP}, |
| 199 |
+ |
Title = {Determining the shear viscosity of model liquids from molecular dynamics simulations}, |
| 200 |
+ |
Url = {http://link.aip.org/link/?JCP/116/209/1}, |
| 201 |
+ |
Volume = {116}, |
| 202 |
+ |
Year = {2002}, |
| 203 |
+ |
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/116/209/1}, |
| 204 |
+ |
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1421362}} |
| 205 |
+ |
|
| 206 |
+ |
@article{Vogelsang:1988qv, |
| 207 |
+ |
Address = {ONE GUNDPOWDER SQUARE, LONDON, ENGLAND EC4A 3DE}, |
| 208 |
+ |
Affiliation = {VOGELSANG, R (Reprint Author), RUHR UNIV BOCHUM,UNIV STR 150,D-4630 BOCHUM,FED REP GER. UNIV DUISBURG,THERMODYNAM,D-4100 DUISBURG,FED REP GER.}, |
| 209 |
+ |
Author = {Vogelsang, R and Hoheisel, G and Luckas, M}, |
| 210 |
+ |
Date-Added = {2014-03-13 14:11:16 +0000}, |
| 211 |
+ |
Date-Modified = {2014-03-13 14:12:08 +0000}, |
| 212 |
+ |
Doc-Delivery-Number = {Q2053}, |
| 213 |
+ |
Issn = {0026-8976}, |
| 214 |
+ |
Journal = {Mol. Phys.}, |
| 215 |
+ |
Journal-Iso = {Mol. Phys.}, |
| 216 |
+ |
Language = {English}, |
| 217 |
+ |
Month = {AUG 20}, |
| 218 |
+ |
Number = {6}, |
| 219 |
+ |
Number-Of-Cited-References = {14}, |
| 220 |
+ |
Pages = {1203-1213}, |
| 221 |
+ |
Publisher = {TAYLOR \& FRANCIS LTD}, |
| 222 |
+ |
Subject-Category = {Physics, Atomic, Molecular \& Chemical}, |
| 223 |
+ |
Times-Cited = {12}, |
| 224 |
+ |
Title = {SHEAR VISCOSITY AND THERMAL-CONDUCTIVITY OF THE LENNARD-JONES LIQUID COMPUTED USING MOLECULAR-DYNAMICS AND PREDICTED BY A MEMORY FUNCTION MODEL FOR A LARGE NUMBER OF STATES}, |
| 225 |
+ |
Type = {Article}, |
| 226 |
+ |
Unique-Id = {ISI:A1988Q205300014}, |
| 227 |
+ |
Volume = {64}, |
| 228 |
+ |
Year = {1988}} |
| 229 |
+ |
|
| 230 |
|
@article{Romer2012, |
| 231 |
|
Author = {R{\"o}mer, Frank and Lervik, Anders and Bresme, Fernando}, |
| 232 |
|
Date-Added = {2014-01-08 20:51:36 +0000}, |
| 257 |
|
Title = {The Langevin Hull: Constant Pressure and Temperature Dynamics for Nonperiodic Systems}, |
| 258 |
|
Volume = {7}, |
| 259 |
|
Year = {2011}, |
| 260 |
< |
Bdsk-File-1 = {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}} |
| 260 |
> |
Bdsk-File-1 = {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}} |
| 261 |
|
|
| 262 |
|
@article{EDELSBRUNNER:1994oq, |
| 263 |
|
Abstract = {Frequently, data in scientific computing is in its abstract form a finite point set in space, and it is sometimes useful or required to compute what one might call the ''shape'' of the set. For that purpose, this article introduces the formal notion of the family of alpha-shapes of a finite point set in R3. Each shape is a well-defined polytope, derived from the Delaunay triangulation of the point set, with a parameter alpha is-an-element-of R controlling the desired level of detail. An algorithm is presented that constructs the entire family of shapes for a given set of size n in time O(n2), worst case. A robust implementation of the algorithm is discussed, and several applications in the area of scientific computing are mentioned.}, |
| 499 |
|
Year = {2007}, |
| 500 |
|
Bdsk-Url-1 = {http://dx.doi.org/10.2217/17435889.2.1.125}} |
| 501 |
|
|
| 502 |
< |
@article{JiangHao_jp802942v, |
| 502 |
> |
@article{Jiang:2008hc, |
| 503 |
|
Abstract = {Abstract: Nonequilibrium molecular dynamics simulations with the nonpolarizable SPC/E (Berendsen et al., J. Phys. Chem. 1987, 91, 6269) and the polarizable COS/G2 (Yu and van Gunsteren, J. Chem. Phys. 2004, 121, 9549) force fields have been employed to calculate the thermal conductivity and other associated properties of methane hydrate over a temperature range from 30 to 260 K. The calculated results are compared to experimental data over this same range. The values of the thermal conductivity calculated with the COS/G2 model are closer to the experimental values than are those calculated with the nonpolarizable SPC/E model. The calculations match the temperature trend in the experimental data at temperatures below 50 K; however, they exhibit a slight decrease in thermal conductivity at higher temperatures in comparison to an opposite trend in the experimental data. The calculated thermal conductivity values are found to be relatively insensitive to the occupancy of the cages except at low (T d 50 K) temperatures, which indicates that the differences between the two lattice structures may have a more dominant role than generally thought in explaining the low thermal conductivity of methane hydrate compared to ice Ih. The introduction of defects into the water lattice is found to cause a reduction in the thermal conductivity but to have a negligible impact on its temperature dependence.}, |
| 504 |
|
Affiliation = {National Energy Technology Laboratory, U.S. Department of Energy, Post Office Box 10940, Pittsburgh, Pennsylvania 15236, Department of Chemistry and Center for Molecular and Materials Simulations, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, and Parsons Project Services, Inc., South Park, Pennsylvania 15129}, |
| 505 |
|
Author = {Jiang, Hao and Myshakin, Evgeniy M. and Jordan, Kenneth D. and Warzinski, Robert P.}, |
| 506 |
|
Date-Added = {2012-12-17 16:57:19 +0000}, |
| 507 |
< |
Date-Modified = {2013-02-18 18:00:08 +0000}, |
| 507 |
> |
Date-Modified = {2014-03-13 14:15:48 +0000}, |
| 508 |
|
Doi = {10.1021/jp802942v}, |
| 509 |
|
Issn = {1520-6106}, |
| 510 |
|
Journal = jpcb, |
| 518 |
|
Author = {Schelling, P. K. and Phillpot, S. R. and Keblinski, P.}, |
| 519 |
|
Date = {APR 1 2002}, |
| 520 |
|
Date-Added = {2012-12-17 16:57:10 +0000}, |
| 521 |
< |
Date-Modified = {2012-12-17 16:57:10 +0000}, |
| 521 |
> |
Date-Modified = {2014-03-13 14:15:48 +0000}, |
| 522 |
|
Doi = {10.1103/PhysRevB.65.144306}, |
| 523 |
|
Isi = {WOS:000174980300055}, |
| 524 |
|
Issn = {1098-0121}, |
| 536 |
|
Zb = {0}, |
| 537 |
|
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.65.144306}} |
| 538 |
|
|
| 539 |
< |
@article{Evans:2002ai, |
| 539 |
> |
@article{Evans:2002tg, |
| 540 |
|
Author = {Evans, D. J. and Searles, D. J.}, |
| 541 |
|
Date = {NOV 2002}, |
| 542 |
|
Date-Added = {2012-12-17 16:56:59 +0000}, |
| 543 |
< |
Date-Modified = {2012-12-17 16:56:59 +0000}, |
| 543 |
> |
Date-Modified = {2014-03-13 14:15:48 +0000}, |
| 544 |
|
Doi = {10.1080/00018730210155133}, |
| 545 |
|
Isi = {WOS:000179448200001}, |
| 546 |
|
Issn = {0001-8732}, |
| 558 |
|
Zb = {9}, |
| 559 |
|
Bdsk-Url-1 = {http://dx.doi.org/10.1080/00018730210155133}} |
| 560 |
|
|
| 561 |
< |
@article{Berthier:2002ij, |
| 561 |
> |
@article{Berthier:2002ai, |
| 562 |
|
Author = {Berthier, L. and Barrat, J. L.}, |
| 563 |
|
Date = {APR 8 2002}, |
| 564 |
|
Date-Added = {2012-12-17 16:56:47 +0000}, |
| 565 |
< |
Date-Modified = {2012-12-17 16:56:47 +0000}, |
| 565 |
> |
Date-Modified = {2014-03-13 14:15:48 +0000}, |
| 566 |
|
Doi = {10.1063/1.1460862}, |
| 567 |
|
Isi = {WOS:000174634200036}, |
| 568 |
|
Issn = {0021-9606}, |
| 580 |
|
Zb = {1}, |
| 581 |
|
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1460862}} |
| 582 |
|
|
| 583 |
< |
@article{MAGINN:1993hc, |
| 583 |
> |
@article{Maginn:1993kl, |
| 584 |
|
Author = {Maginn, E. J. and Bell, A. T. and Theodorou, D. N.}, |
| 585 |
|
Date = {APR 22 1993}, |
| 586 |
|
Date-Added = {2012-12-17 16:56:40 +0000}, |
| 587 |
< |
Date-Modified = {2012-12-21 22:43:10 +0000}, |
| 587 |
> |
Date-Modified = {2014-03-13 14:15:48 +0000}, |
| 588 |
|
Doi = {10.1021/j100118a038}, |
| 589 |
|
Isi = {WOS:A1993KY46600039}, |
| 590 |
|
Issn = {0022-3654}, |
| 602 |
|
Zb = {0}, |
| 603 |
|
Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100118a038}} |
| 604 |
|
|
| 605 |
< |
@article{ERPENBECK:1984sp, |
| 605 |
> |
@article{Erpenbeck:1984qe, |
| 606 |
|
Author = {Erpenbeck, J. J.}, |
| 607 |
|
Date = {1984}, |
| 608 |
|
Date-Added = {2012-12-17 16:56:32 +0000}, |
| 609 |
< |
Date-Modified = {2012-12-21 22:42:45 +0000}, |
| 609 |
> |
Date-Modified = {2014-03-13 14:15:48 +0000}, |
| 610 |
|
Doi = {10.1103/PhysRevLett.52.1333}, |
| 611 |
|
Isi = {WOS:A1984SK96700021}, |
| 612 |
|
Issn = {0031-9007}, |
| 623 |
|
Zb = {1}, |
| 624 |
|
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.52.1333}} |
| 625 |
|
|
| 626 |
< |
@article{Evans:1982zk, |
| 626 |
> |
@article{Evans:1982oq, |
| 627 |
|
Author = {Evans, Denis J.}, |
| 628 |
|
Date-Added = {2012-12-17 16:56:24 +0000}, |
| 629 |
< |
Date-Modified = {2013-02-18 17:59:06 +0000}, |
| 629 |
> |
Date-Modified = {2014-03-13 14:15:48 +0000}, |
| 630 |
|
Journal = {Phys. Lett. A}, |
| 631 |
|
Number = {9}, |
| 632 |
|
Pages = {457--460}, |
| 637 |
|
Year = {1982}, |
| 638 |
|
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/B6TVM-46SXM58-S0/1/b270d693318250f3ed0dbce1a535ea50}} |
| 639 |
|
|
| 640 |
< |
@article{ASHURST:1975tg, |
| 640 |
> |
@article{Ashurst:1975eu, |
| 641 |
|
Author = {Ashurst, W. T. and Hoover, W. G.}, |
| 642 |
|
Date = {1975}, |
| 643 |
|
Date-Added = {2012-12-17 16:56:05 +0000}, |
| 644 |
< |
Date-Modified = {2012-12-21 22:42:31 +0000}, |
| 644 |
> |
Date-Modified = {2014-03-13 14:15:48 +0000}, |
| 645 |
|
Doi = {10.1103/PhysRevA.11.658}, |
| 646 |
|
Isi = {WOS:A1975V548400036}, |
| 647 |
|
Issn = {1050-2947}, |
| 727 |
|
Year = {1960}, |
| 728 |
|
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRev.119.1}} |
| 729 |
|
|
| 730 |
< |
@article{PhysRevA.34.1449, |
| 730 |
> |
@article{Evans:1986nx, |
| 731 |
|
Author = {Evans, Denis J.}, |
| 732 |
|
Date-Added = {2012-12-17 16:55:19 +0000}, |
| 733 |
< |
Date-Modified = {2012-12-17 16:55:19 +0000}, |
| 733 |
> |
Date-Modified = {2014-03-13 14:15:48 +0000}, |
| 734 |
|
Doi = {10.1103/PhysRevA.34.1449}, |
| 735 |
|
Journal = {Phys. Rev. A}, |
| 736 |
|
Month = {Aug}, |
| 1118 |
|
Year = {1998}, |
| 1119 |
|
Bdsk-Url-1 = {http://csdrm.caltech.edu/publications/cit-asci-tr/cit-asci-tr003.pdf}} |
| 1120 |
|
|
| 1121 |
< |
@article{Kuang2010, |
| 1121 |
> |
@article{Kuang:2010if, |
| 1122 |
|
Author = {Shenyu Kuang and J. Daniel Gezelter}, |
| 1123 |
|
Date-Added = {2012-12-05 22:18:01 +0000}, |
| 1124 |
< |
Date-Modified = {2012-12-05 22:18:01 +0000}, |
| 1124 |
> |
Date-Modified = {2014-03-13 14:21:57 +0000}, |
| 1125 |
|
Journal = {J. Chem. Phys.}, |
| 1126 |
|
Keywords = {NIVS, RNEMD, NIVS-RNEMD}, |
| 1127 |
|
Month = {October}, |
| 1130 |
|
Volume = {133}, |
| 1131 |
|
Year = {2010}} |
| 1132 |
|
|
| 1133 |
< |
@article{Kuang2012, |
| 1133 |
> |
@article{Kuang:2012fe, |
| 1134 |
|
Author = {Shenyu Kuang and J. Daniel Gezelter}, |
| 1135 |
|
Date-Added = {2012-12-05 22:18:01 +0000}, |
| 1136 |
< |
Date-Modified = {2012-12-05 22:18:01 +0000}, |
| 1136 |
> |
Date-Modified = {2014-03-13 14:21:57 +0000}, |
| 1137 |
|
Journal = {Mol. Phys.}, |
| 1138 |
|
Keywords = {VSS, RNEMD, VSS-RNEMD}, |
| 1139 |
|
Month = {May}, |
| 1187 |
|
Title = {Properties of Water and Steam, the Industrial Standard IAPWS-IF97 for the Thermodynamic Properties and Supplementary Equations for Other Properties}, |
| 1188 |
|
Year = {1998}} |
| 1189 |
|
|
| 1190 |
< |
@article{garde:PhysRevLett2009, |
| 1190 |
> |
@article{Shenogina:2009ix, |
| 1191 |
|
Author = {Shenogina, Natalia and Godawat, Rahul and Keblinski, Pawel and Garde, Shekhar}, |
| 1192 |
|
Date-Added = {2011-12-13 12:48:51 -0500}, |
| 1193 |
< |
Date-Modified = {2011-12-13 12:48:51 -0500}, |
| 1193 |
> |
Date-Modified = {2014-03-13 14:21:57 +0000}, |
| 1194 |
|
Doi = {10.1103/PhysRevLett.102.156101}, |
| 1195 |
|
Journal = {Phys. Rev. Lett.}, |
| 1196 |
|
Month = {Apr}, |
| 1203 |
|
Year = {2009}, |
| 1204 |
|
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.102.156101}} |
| 1205 |
|
|
| 1206 |
< |
@article{garde:nl2005, |
| 1206 |
> |
@article{Patel:2005zm, |
| 1207 |
|
Abstract = { Systems with nanoscopic features contain a high density of interfaces. Thermal transport in such systems can be governed by the resistance to heat transfer, the Kapitza resistance (RK), at the interface. Although soft interfaces, such as those between immiscible liquids or between a biomolecule and solvent, are ubiquitous, few studies of thermal transport at such interfaces have been reported. Here we characterize the interfacial conductance, 1/RK, of soft interfaces as a function of molecular architecture, chemistry, and the strength of cross-interfacial intermolecular interactions through detailed molecular dynamics simulations. The conductance of various interfaces studied here, for example, water−organic liquid, water−surfactant, surfactant−organic liquid, is relatively high (in the range of 65−370 MW/m2 K) compared to that for solid−liquid interfaces (∼10 MW/m2 K). Interestingly, the dependence of interfacial conductance on the chemistry and molecular architecture cannot be explained solely in terms of either bulk property mismatch or the strength of intermolecular attraction between the two phases. The observed trends can be attributed to a combination of strong cross-interface intermolecular interactions and good thermal coupling via soft vibration modes present at liquid−liquid interfaces. }, |
| 1208 |
|
Annote = {PMID: 16277458}, |
| 1209 |
|
Author = {Patel, Harshit A. and Garde, Shekhar and Keblinski, Pawel}, |
| 1210 |
|
Date-Added = {2011-12-13 12:48:51 -0500}, |
| 1211 |
< |
Date-Modified = {2013-02-18 18:00:24 +0000}, |
| 1211 |
> |
Date-Modified = {2014-03-13 14:21:57 +0000}, |
| 1212 |
|
Doi = {10.1021/nl051526q}, |
| 1213 |
|
Eprint = {http://pubs.acs.org/doi/pdf/10.1021/nl051526q}, |
| 1214 |
|
Journal = {Nano Lett.}, |
| 1468 |
|
Volume = 31, |
| 1469 |
|
Year = 1985} |
| 1470 |
|
|
| 1471 |
< |
@article{Maginn:2010, |
| 1471 |
> |
@article{Tenney:2010rp, |
| 1472 |
|
Abstract = {The reverse nonequilibrium molecular dynamics |
| 1473 |
|
(RNEMD) method calculates the shear viscosity of a |
| 1474 |
|
fluid by imposing a nonphysical exchange of momentum |
| 1496 |
|
Author = {Tenney, Craig M. and Maginn, Edward J.}, |
| 1497 |
|
Author-Email = {ed@nd.edu}, |
| 1498 |
|
Date-Added = {2011-12-05 18:29:08 -0500}, |
| 1499 |
< |
Date-Modified = {2011-12-05 18:29:08 -0500}, |
| 1499 |
> |
Date-Modified = {2014-03-13 14:21:57 +0000}, |
| 1500 |
|
Doc-Delivery-Number = {542DQ}, |
| 1501 |
|
Doi = {10.1063/1.3276454}, |
| 1502 |
|
Funding-Acknowledgement = {U.S. Department of Energy {[}DE-FG36-08G088020]}, |
| 1521 |
|
Year = {2010}, |
| 1522 |
|
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3276454}} |
| 1523 |
|
|
| 1524 |
< |
@article{ISI:000080382700030, |
| 1524 |
> |
@article{Muller-Plathe:1999ao, |
| 1525 |
|
Abstract = {A nonequilibrium method for calculating the shear |
| 1526 |
|
viscosity is presented. It reverses the |
| 1527 |
|
cause-and-effect picture customarily used in |
| 1546 |
|
Affiliation = {Muller-Plathe, F (Reprint Author), Max Planck Inst Polymerforsch, Ackermannweg 10, D-55128 Mainz, Germany. Max Planck Inst Polymerforsch, D-55128 Mainz, Germany.}, |
| 1547 |
|
Author = {M\"{u}ller-Plathe, F}, |
| 1548 |
|
Date-Added = {2011-12-05 18:18:37 -0500}, |
| 1549 |
< |
Date-Modified = {2011-12-05 18:18:37 -0500}, |
| 1549 |
> |
Date-Modified = {2014-03-13 14:21:57 +0000}, |
| 1550 |
|
Doc-Delivery-Number = {197TX}, |
| 1551 |
|
Issn = {1063-651X}, |
| 1552 |
|
Journal = {Phys. Rev. E}, |
| 1565 |
|
Volume = {59}, |
| 1566 |
|
Year = {1999}} |
| 1567 |
|
|
| 1568 |
< |
@article{MullerPlathe:1997xw, |
| 1568 |
> |
@article{Muller-Plathe:1997wq, |
| 1569 |
|
Abstract = {A nonequilibrium molecular dynamics method for |
| 1570 |
|
calculating the thermal conductivity is |
| 1571 |
|
presented. It reverses the usual cause and effect |
| 1585 |
|
Cited-Reference-Count = {13}, |
| 1586 |
|
Date = {APR 8}, |
| 1587 |
|
Date-Added = {2011-12-05 18:18:37 -0500}, |
| 1588 |
< |
Date-Modified = {2011-12-05 18:18:37 -0500}, |
| 1588 |
> |
Date-Modified = {2014-03-13 14:21:57 +0000}, |
| 1589 |
|
Document-Type = {Article}, |
| 1590 |
|
Isi = {ISI:A1997WR62000032}, |
| 1591 |
|
Isi-Document-Delivery-Number = {WR620}, |
| 1651 |
|
Howpublished = {Available at {\tt http://openmd.net}}, |
| 1652 |
|
Title = {{OpenMD, an Open Source Engine for Molecular Dynamics}}} |
| 1653 |
|
|
| 1654 |
< |
@article{kuang:AuThl, |
| 1654 |
> |
@article{Kuang:2011ef, |
| 1655 |
|
Author = {Kuang, Shenyu and Gezelter, J. Daniel}, |
| 1656 |
|
Date-Added = {2011-11-18 13:03:06 -0500}, |
| 1657 |
< |
Date-Modified = {2011-12-05 17:58:01 -0500}, |
| 1657 |
> |
Date-Modified = {2014-03-13 14:21:57 +0000}, |
| 1658 |
|
Doi = {10.1021/jp2073478}, |
| 1659 |
|
Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp2073478}, |
| 1660 |
|
Journal = {J. Phys. Chem. C}, |
| 1737 |
|
Year = {2009}, |
| 1738 |
|
Bdsk-Url-1 = {http://dx.doi.org/doi/10.1063/1.3274802}, |
| 1739 |
|
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3274802}} |
| 1740 |
+ |
|
| 1741 |
+ |
@comment{BibDesk Static Groups{ |
| 1742 |
+ |
<?xml version="1.0" encoding="UTF-8"?> |
| 1743 |
+ |
<!DOCTYPE plist PUBLIC "-//Apple//DTD PLIST 1.0//EN" "http://www.apple.com/DTDs/PropertyList-1.0.dtd"> |
| 1744 |
+ |
<plist version="1.0"> |
| 1745 |
+ |
<array> |
| 1746 |
+ |
<dict> |
| 1747 |
+ |
<key>group name</key> |
| 1748 |
+ |
<string>NEMD</string> |
| 1749 |
+ |
<key>keys</key> |
| 1750 |
+ |
<string>Ashurst:1975eu,Hess:2002nr,Evans:2002tg,Vogelsang:1988qv,Picalek:2009rz,Backer:2005sf,Erpenbeck:1984qe,Schelling:2002dp,Maginn:1993kl,Berthier:2002ai,Evans:1986nx,Jiang:2008hc,Vasquez:2004ty,Evans:1982oq</string> |
| 1751 |
+ |
</dict> |
| 1752 |
+ |
<dict> |
| 1753 |
+ |
<key>group name</key> |
| 1754 |
+ |
<string>RNEMD</string> |
| 1755 |
+ |
<key>keys</key> |
| 1756 |
+ |
<string>Kuang:2012fe,Tenney:2010rp,Kuang:2011ef,Muller-Plathe:1997wq,Muller-Plathe:1999ao,Shenogina:2009ix,Patel:2005zm,Stocker:2013cl,Kuang:2010if</string> |
| 1757 |
+ |
</dict> |
| 1758 |
+ |
</array> |
| 1759 |
+ |
</plist> |
| 1760 |
+ |
}} |
