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Revision 4077 by gezelter, Fri Mar 14 18:49:24 2014 UTC

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3  
4  
5 < %% Created for Kelsey Stocker at 2014-01-08 15:53:32 -0500
5 > %% Created for Dan Gezelter at 2014-03-14 14:39:35 -0400
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73   @string{ss = {Surf. Sci.}}
74  
75  
76 + @article{Schmidt:2003kx,
77 +        Abstract = {Using molecular dynamics computer simulation, we have calculated the velocity autocorrelation function and diffusion constant for a spherical solute in a dense fluid of spherical solvent particles. The size and mass of the solute particle are related in such a way that we can naturally approach the Brownian limit (when the solute becomes much larger and more massive than the solvent particles). We find that as long as the solute radius is interpreted as an effective hydrodynamic radius, the Stokes-Einstein law with slip boundary conditions is satisfied as the Brownian limit is approached (specifically, when the solute is roughly 100 times more massive than the solvent particles). In contrast, the Stokes-Einstein law is not satisfied for a tagged particle of the neat solvent. We also find that in the Brownian limit the amplitude of the long-time tail of the solute's velocity autocorrelation function is in good agreement with theoretical hydrodynamic predictions. When the solvent density is substantially lower than the triple density, the Stokes-Einstein law is no longer satisfied, and the amplitude of the long-time tail is not in good agreement with theoretical predictions, signaling the breakdown of hydrodynamics. (C) 2003 American Institute of Physics.},
78 +        Author = {Schmidt, JR and Skinner, JL},
79 +        Date-Added = {2014-03-14 18:36:17 +0000},
80 +        Date-Modified = {2014-03-14 18:36:17 +0000},
81 +        Doi = {DOI 10.1063/1.1610442},
82 +        Journal = jcp,
83 +        Pages = {8062-8068},
84 +        Title = {Hydrodynamic boundary conditions, the Stokes-Einstein law, and long-time tails in the Brownian limit},
85 +        Volume = 119,
86 +        Year = 2003,
87 +        Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1610442}}
88 +
89 + @article{Schmidt:2004fj,
90 +        Abstract = {Using molecular dynamics computer simulation, we have calculated the velocity autocorrelation function and diffusion constant for a variety of solutes in a dense fluid of spherical solvent particles. We explore the effects of surface roughness of the solute on the resulting hydrodynamic boundary condition as we naturally approach the Brownian limit (when the solute becomes much larger and more massive than the solvent particles). We find that when the solute and solvent interact through a purely repulsive isotropic potential, in the Brownian limit the Stokes-Einstein law is satisfied with slip boundary conditions. However, when surface roughness is introduced through an anisotropic solute-solvent interaction potential, we find that the Stokes-Einstein law is satisfied with stick boundary conditions. In addition, when the attractive strength of a short-range isotropic solute-solvent potential is increased, the solute becomes dressed with solvent particles, making it effectively rough, and so stick boundary conditions are again recovered.},
91 +        Author = {Schmidt, JR and Skinner, JL},
92 +        Date-Added = {2014-03-14 18:36:17 +0000},
93 +        Date-Modified = {2014-03-14 18:36:17 +0000},
94 +        Doi = {DOI 10.1021/jp037185r},
95 +        Journal = jpcb,
96 +        Pages = {6767-6771},
97 +        Title = {Brownian motion of a rough sphere and the Stokes-Einstein Law},
98 +        Volume = 108,
99 +        Year = 2004,
100 +        Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp037185r}}
101 +
102 + @article{Lervik:2009fk,
103 +        Abstract = {We investigate{,} using transient non-equilibrium molecular-dynamics simulations{,} heat-transfer through nanometer-scale interfaces consisting of n-decane (2-12 nm diameter) droplets in water. Using computer simulation results of the temperature relaxation of the nanodroplet as a function of time we have computed the thermal conductivity and the interfacial conductance of the droplet and the droplet/water interface respectively. We find that the thermal conductivity of the n-decane droplets is insensitive to droplet size{,} whereas the interfacial conductance shows a strong dependence on the droplet radius. We rationalize this behavior in terms of a modification of the n-decane/water surface-tension with droplet curvature. This enhancement in interfacial conductance would contribute{,} in the case of a suspension{,} to an increase in the thermal conductivity with decreasing particle radius. This notion is consistent with recent experimental studies of nanofluids. We also investigate the accuracy of different diffusion equations to model the temperature relaxation in non stationary non equilibrium processes. We show that the modeling of heat transfer across a nanodroplet/fluid interface requires the consideration of the thermal conductivity of the nanodroplet as well as the temperature discontinuity across the interface. The relevance of this result in diffusion models that neglect thermal conductivity effects in the modeling of the temperature relaxation is discussed.},
104 +        Author = {Lervik, Anders and Bresme, Fernando and Kjelstrup, Signe},
105 +        Date-Added = {2014-03-14 17:33:22 +0000},
106 +        Date-Modified = {2014-03-14 17:33:22 +0000},
107 +        Doi = {10.1039/B817666C},
108 +        Issue = {12},
109 +        Journal = {Soft Matter},
110 +        Pages = {2407-2414},
111 +        Publisher = {The Royal Society of Chemistry},
112 +        Title = {Heat transfer in soft nanoscale interfaces: the influence of interface curvature},
113 +        Url = {http://dx.doi.org/10.1039/B817666C},
114 +        Volume = {5},
115 +        Year = {2009},
116 +        Bdsk-Url-1 = {http://dx.doi.org/10.1039/B817666C}}
117 +
118 + @article{Vogelsang:1988qv,
119 +        Author = {Vogelsang, R. and Hoheisel, G. and Luckas, M.},
120 +        Date-Added = {2014-03-13 20:40:44 +0000},
121 +        Date-Modified = {2014-03-13 20:40:58 +0000},
122 +        Doi = {10.1080/00268978800100813},
123 +        Eprint = {http://www.tandfonline.com/doi/pdf/10.1080/00268978800100813},
124 +        Journal = {Molecular Physics},
125 +        Number = {6},
126 +        Pages = {1203-1213},
127 +        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},
128 +        Url = {http://www.tandfonline.com/doi/abs/10.1080/00268978800100813},
129 +        Volume = {64},
130 +        Year = {1988},
131 +        Bdsk-Url-1 = {http://www.tandfonline.com/doi/abs/10.1080/00268978800100813},
132 +        Bdsk-Url-2 = {http://dx.doi.org/10.1080/00268978800100813}}
133 +
134 + @article{Berendsen87,
135 +        Author = {Berendsen, H. J. C. and Grigera, J. R. and Straatsma, T. P.},
136 +        Date-Added = {2014-03-13 15:02:07 +0000},
137 +        Date-Modified = {2014-03-13 15:02:07 +0000},
138 +        Doi = {10.1021/j100308a038},
139 +        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100308a038},
140 +        Journal = {The Journal of Physical Chemistry},
141 +        Number = {24},
142 +        Pages = {6269-6271},
143 +        Title = {The missing term in effective pair potentials},
144 +        Url = {http://pubs.acs.org/doi/abs/10.1021/j100308a038},
145 +        Volume = {91},
146 +        Year = {1987},
147 +        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100308a038},
148 +        Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100308a038}}
149 +
150 + @article{Stocker:2013cl,
151 +        Author = {Stocker, Kelsey M. and Gezelter, J. Daniel},
152 +        Date-Added = {2014-03-13 14:20:18 +0000},
153 +        Date-Modified = {2014-03-13 14:21:57 +0000},
154 +        Doi = {10.1021/jp312734f},
155 +        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp312734f},
156 +        Journal = {The Journal of Physical Chemistry C},
157 +        Number = {15},
158 +        Pages = {7605-7612},
159 +        Title = {Simulations of Heat Conduction at Thiolate-Capped Gold Surfaces: The Role of Chain Length and Solvent Penetration},
160 +        Url = {http://pubs.acs.org/doi/abs/10.1021/jp312734f},
161 +        Volume = {117},
162 +        Year = {2013},
163 +        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp312734f},
164 +        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp312734f}}
165 +
166 + @article{Picalek:2009rz,
167 +        Abstract = {Temperature dependence of viscosity of butyl-3-methylimidazolium
168 +   hexafluorophosphate is investigated by non-equilibrium molecular
169 +   dynamics simulations with cosine-modulated force in the temperature
170 +   range from 360 to 480K. It is shown that this method is able to
171 +   correctly predict the shear viscosity. The simulation setting and
172 +   choice of the force field are discussed in detail. The all-atom force
173 +   field exhibits a bad convergence and the shear viscosity is
174 +   overestimated, while the simple united atom model predicts the kinetics
175 +   very well. The results are compared with the equilibrium molecular
176 +   dynamics simulations. The relationship between the diffusion
177 +   coefficient and viscosity is examined by means of the hydrodynamic
178 +   radii calculated from the Stokes-Einstein equation and the solvation
179 +   properties are discussed.},
180 +        Address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND},
181 +        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.},
182 +        Author = {Picalek, Jan and Kolafa, Jiri},
183 +        Author-Email = {jiri.kolafa@vscht.cz},
184 +        Date-Added = {2014-03-13 14:11:53 +0000},
185 +        Date-Modified = {2014-03-13 14:12:08 +0000},
186 +        Doc-Delivery-Number = {448FD},
187 +        Doi = {10.1080/08927020802680703},
188 +        Funding-Acknowledgement = {Czech Science Foundation {[}203/07/1006]; Czech Ministry of Education {[}LC512]},
189 +        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).},
190 +        Issn = {0892-7022},
191 +        Journal = {Mol. Simul.},
192 +        Journal-Iso = {Mol. Simul.},
193 +        Keywords = {room temperature ionic liquids; viscosity; non-equilibrium molecular dynamics; solvation; imidazolium},
194 +        Keywords-Plus = {1-N-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE; PHYSICOCHEMICAL PROPERTIES; COMPUTER-SIMULATION; PHYSICAL-PROPERTIES; IMIDAZOLIUM CATION; FORCE-FIELD; AB-INITIO; TEMPERATURE; CHLORIDE; CONDUCTIVITY},
195 +        Language = {English},
196 +        Number = {8},
197 +        Number-Of-Cited-References = {50},
198 +        Pages = {685-690},
199 +        Publisher = {TAYLOR \& FRANCIS LTD},
200 +        Subject-Category = {Chemistry, Physical; Physics, Atomic, Molecular \& Chemical},
201 +        Times-Cited = {2},
202 +        Title = {Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation},
203 +        Type = {Article},
204 +        Unique-Id = {ISI:000266247600008},
205 +        Volume = {35},
206 +        Year = {2009},
207 +        Bdsk-Url-1 = {http://dx.doi.org/10.1080/08927020802680703%7D}}
208 +
209 + @article{Backer:2005sf,
210 +        Author = {J. A. Backer and C. P. Lowe and H. C. J. Hoefsloot and P. D. Iedema},
211 +        Date-Added = {2014-03-13 14:11:38 +0000},
212 +        Date-Modified = {2014-03-13 14:12:08 +0000},
213 +        Doi = {10.1063/1.1883163},
214 +        Eid = {154503},
215 +        Journal = {J. Chem. Phys.},
216 +        Keywords = {Poiseuille flow; flow simulation; Lennard-Jones potential; viscosity; boundary layers; computational fluid dynamics},
217 +        Number = {15},
218 +        Numpages = {6},
219 +        Pages = {154503},
220 +        Publisher = {AIP},
221 +        Title = {Poiseuille flow to measure the viscosity of particle model fluids},
222 +        Url = {http://link.aip.org/link/?JCP/122/154503/1},
223 +        Volume = {122},
224 +        Year = {2005},
225 +        Bdsk-Url-1 = {http://link.aip.org/link/?JCP/122/154503/1},
226 +        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1883163}}
227 +
228 + @article{Vasquez:2004ty,
229 +        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.},
230 +        Author = {Vasquez, V. R. and Macedo, E. A. and Zabaloy, M. S.},
231 +        Date = {2004/11/02/},
232 +        Date-Added = {2014-03-13 14:11:31 +0000},
233 +        Date-Modified = {2014-03-13 14:12:08 +0000},
234 +        Day = {02},
235 +        Journal = {Int. J. Thermophys.},
236 +        M3 = {10.1007/s10765-004-7736-3},
237 +        Month = {11},
238 +        Number = {6},
239 +        Pages = {1799--1818},
240 +        Title = {Lennard-Jones Viscosities in Wide Ranges of Temperature and Density: Fast Calculations Using a Steady--State Periodic Perturbation Method},
241 +        Ty = {JOUR},
242 +        Url = {http://dx.doi.org/10.1007/s10765-004-7736-3},
243 +        Volume = {25},
244 +        Year = {2004},
245 +        Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10765-004-7736-3}}
246 +
247 + @article{Hess:2002nr,
248 +        Author = {Berk Hess},
249 +        Date-Added = {2014-03-13 14:11:23 +0000},
250 +        Date-Modified = {2014-03-13 14:12:08 +0000},
251 +        Doi = {10.1063/1.1421362},
252 +        Journal = {J. Chem. Phys.},
253 +        Keywords = {viscosity; molecular dynamics method; liquid theory; shear flow},
254 +        Number = {1},
255 +        Pages = {209-217},
256 +        Publisher = {AIP},
257 +        Title = {Determining the shear viscosity of model liquids from molecular dynamics simulations},
258 +        Url = {http://link.aip.org/link/?JCP/116/209/1},
259 +        Volume = {116},
260 +        Year = {2002},
261 +        Bdsk-Url-1 = {http://link.aip.org/link/?JCP/116/209/1},
262 +        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1421362}}
263 +
264   @article{Romer2012,
265          Author = {R{\"o}mer, Frank and Lervik, Anders and Bresme, Fernando},
266          Date-Added = {2014-01-08 20:51:36 +0000},
# Line 103 | Line 291
291          Title = {The Langevin Hull: Constant Pressure and Temperature Dynamics for Nonperiodic Systems},
292          Volume = {7},
293          Year = {2011},
294 <        Bdsk-File-1 = {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}}
294 >        Bdsk-File-1 = {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}}
295  
296   @article{EDELSBRUNNER:1994oq,
297          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.},
# Line 345 | Line 533
533          Year = {2007},
534          Bdsk-Url-1 = {http://dx.doi.org/10.2217/17435889.2.1.125}}
535  
536 < @article{JiangHao_jp802942v,
536 > @article{Jiang:2008hc,
537          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.},
538          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},
539          Author = {Jiang, Hao and Myshakin, Evgeniy M. and Jordan, Kenneth D. and Warzinski, Robert P.},
540          Date-Added = {2012-12-17 16:57:19 +0000},
541 <        Date-Modified = {2013-02-18 18:00:08 +0000},
541 >        Date-Modified = {2014-03-13 14:15:48 +0000},
542          Doi = {10.1021/jp802942v},
543          Issn = {1520-6106},
544          Journal = jpcb,
# Line 364 | Line 552
552          Author = {Schelling, P. K. and Phillpot, S. R. and Keblinski, P.},
553          Date = {APR 1 2002},
554          Date-Added = {2012-12-17 16:57:10 +0000},
555 <        Date-Modified = {2012-12-17 16:57:10 +0000},
555 >        Date-Modified = {2014-03-13 14:15:48 +0000},
556          Doi = {10.1103/PhysRevB.65.144306},
557          Isi = {WOS:000174980300055},
558          Issn = {1098-0121},
# Line 382 | Line 570
570          Zb = {0},
571          Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.65.144306}}
572  
573 < @article{Evans:2002ai,
573 > @article{Evans:2002tg,
574          Author = {Evans, D. J. and Searles, D. J.},
575          Date = {NOV 2002},
576          Date-Added = {2012-12-17 16:56:59 +0000},
577 <        Date-Modified = {2012-12-17 16:56:59 +0000},
577 >        Date-Modified = {2014-03-13 14:15:48 +0000},
578          Doi = {10.1080/00018730210155133},
579          Isi = {WOS:000179448200001},
580          Issn = {0001-8732},
# Line 404 | Line 592
592          Zb = {9},
593          Bdsk-Url-1 = {http://dx.doi.org/10.1080/00018730210155133}}
594  
595 < @article{Berthier:2002ij,
595 > @article{Berthier:2002ai,
596          Author = {Berthier, L. and Barrat, J. L.},
597          Date = {APR 8 2002},
598          Date-Added = {2012-12-17 16:56:47 +0000},
599 <        Date-Modified = {2012-12-17 16:56:47 +0000},
599 >        Date-Modified = {2014-03-13 14:15:48 +0000},
600          Doi = {10.1063/1.1460862},
601          Isi = {WOS:000174634200036},
602          Issn = {0021-9606},
# Line 426 | Line 614
614          Zb = {1},
615          Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1460862}}
616  
617 < @article{MAGINN:1993hc,
617 > @article{Maginn:1993kl,
618          Author = {Maginn, E. J. and Bell, A. T. and Theodorou, D. N.},
619          Date = {APR 22 1993},
620          Date-Added = {2012-12-17 16:56:40 +0000},
621 <        Date-Modified = {2012-12-21 22:43:10 +0000},
621 >        Date-Modified = {2014-03-13 14:15:48 +0000},
622          Doi = {10.1021/j100118a038},
623          Isi = {WOS:A1993KY46600039},
624          Issn = {0022-3654},
# Line 448 | Line 636
636          Zb = {0},
637          Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100118a038}}
638  
639 < @article{ERPENBECK:1984sp,
639 > @article{Erpenbeck:1984qe,
640          Author = {Erpenbeck, J. J.},
641          Date = {1984},
642          Date-Added = {2012-12-17 16:56:32 +0000},
643 <        Date-Modified = {2012-12-21 22:42:45 +0000},
643 >        Date-Modified = {2014-03-13 14:15:48 +0000},
644          Doi = {10.1103/PhysRevLett.52.1333},
645          Isi = {WOS:A1984SK96700021},
646          Issn = {0031-9007},
# Line 469 | Line 657
657          Zb = {1},
658          Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.52.1333}}
659  
660 < @article{Evans:1982zk,
660 > @article{Evans:1982oq,
661          Author = {Evans, Denis J.},
662          Date-Added = {2012-12-17 16:56:24 +0000},
663 <        Date-Modified = {2013-02-18 17:59:06 +0000},
663 >        Date-Modified = {2014-03-13 14:15:48 +0000},
664          Journal = {Phys. Lett. A},
665          Number = {9},
666          Pages = {457--460},
# Line 483 | Line 671
671          Year = {1982},
672          Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/B6TVM-46SXM58-S0/1/b270d693318250f3ed0dbce1a535ea50}}
673  
674 < @article{ASHURST:1975tg,
674 > @article{Ashurst:1975eu,
675          Author = {Ashurst, W. T. and Hoover, W. G.},
676          Date = {1975},
677          Date-Added = {2012-12-17 16:56:05 +0000},
678 <        Date-Modified = {2012-12-21 22:42:31 +0000},
678 >        Date-Modified = {2014-03-13 14:15:48 +0000},
679          Doi = {10.1103/PhysRevA.11.658},
680          Isi = {WOS:A1975V548400036},
681          Issn = {1050-2947},
# Line 573 | Line 761
761          Year = {1960},
762          Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRev.119.1}}
763  
764 < @article{PhysRevA.34.1449,
764 > @article{Evans:1986nx,
765          Author = {Evans, Denis J.},
766          Date-Added = {2012-12-17 16:55:19 +0000},
767 <        Date-Modified = {2012-12-17 16:55:19 +0000},
767 >        Date-Modified = {2014-03-13 14:15:48 +0000},
768          Doi = {10.1103/PhysRevA.34.1449},
769          Journal = {Phys. Rev. A},
770          Month = {Aug},
# Line 964 | Line 1152
1152          Year = {1998},
1153          Bdsk-Url-1 = {http://csdrm.caltech.edu/publications/cit-asci-tr/cit-asci-tr003.pdf}}
1154  
1155 < @article{Kuang2010,
1155 > @article{Kuang:2010if,
1156          Author = {Shenyu Kuang and J. Daniel Gezelter},
1157          Date-Added = {2012-12-05 22:18:01 +0000},
1158 <        Date-Modified = {2012-12-05 22:18:01 +0000},
1158 >        Date-Modified = {2014-03-13 14:21:57 +0000},
1159          Journal = {J. Chem. Phys.},
1160          Keywords = {NIVS, RNEMD, NIVS-RNEMD},
1161          Month = {October},
# Line 976 | Line 1164
1164          Volume = {133},
1165          Year = {2010}}
1166  
1167 < @article{Kuang2012,
1167 > @article{Kuang:2012fe,
1168          Author = {Shenyu Kuang and J. Daniel Gezelter},
1169          Date-Added = {2012-12-05 22:18:01 +0000},
1170 <        Date-Modified = {2012-12-05 22:18:01 +0000},
1170 >        Date-Modified = {2014-03-13 14:21:57 +0000},
1171          Journal = {Mol. Phys.},
1172          Keywords = {VSS, RNEMD, VSS-RNEMD},
1173          Month = {May},
# Line 1033 | Line 1221
1221          Title = {Properties of Water and Steam, the Industrial Standard IAPWS-IF97 for the Thermodynamic Properties and Supplementary Equations for Other Properties},
1222          Year = {1998}}
1223  
1224 < @article{garde:PhysRevLett2009,
1224 > @article{Shenogina:2009ix,
1225          Author = {Shenogina, Natalia and Godawat, Rahul and Keblinski, Pawel and Garde, Shekhar},
1226          Date-Added = {2011-12-13 12:48:51 -0500},
1227 <        Date-Modified = {2011-12-13 12:48:51 -0500},
1227 >        Date-Modified = {2014-03-13 14:21:57 +0000},
1228          Doi = {10.1103/PhysRevLett.102.156101},
1229          Journal = {Phys. Rev. Lett.},
1230          Month = {Apr},
# Line 1049 | Line 1237
1237          Year = {2009},
1238          Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.102.156101}}
1239  
1240 < @article{garde:nl2005,
1240 > @article{Patel:2005zm,
1241          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. },
1242          Annote = {PMID: 16277458},
1243          Author = {Patel, Harshit A. and Garde, Shekhar and Keblinski, Pawel},
1244          Date-Added = {2011-12-13 12:48:51 -0500},
1245 <        Date-Modified = {2013-02-18 18:00:24 +0000},
1245 >        Date-Modified = {2014-03-13 20:42:07 +0000},
1246          Doi = {10.1021/nl051526q},
1247          Eprint = {http://pubs.acs.org/doi/pdf/10.1021/nl051526q},
1248          Journal = {Nano Lett.},
1249          Number = {11},
1250          Pages = {2225-2231},
1251 <        Title = {Thermal Resistance of Nanoscopic Liquid−Liquid Interfaces:  Dependence on Chemistry and Molecular Architecture},
1251 >        Title = {Thermal Resistance of Nanoscopic Liquid-Liquid Interfaces: Dependence on Chemistry and Molecular Architecture},
1252          Url = {http://pubs.acs.org/doi/abs/10.1021/nl051526q},
1253          Volume = {5},
1254          Year = {2005},
# Line 1314 | Line 1502
1502          Volume = 31,
1503          Year = 1985}
1504  
1505 < @article{Maginn:2010,
1505 > @article{Tenney:2010rp,
1506          Abstract = {The reverse nonequilibrium molecular dynamics
1507                    (RNEMD) method calculates the shear viscosity of a
1508                    fluid by imposing a nonphysical exchange of momentum
# Line 1342 | Line 1530
1530          Author = {Tenney, Craig M. and Maginn, Edward J.},
1531          Author-Email = {ed@nd.edu},
1532          Date-Added = {2011-12-05 18:29:08 -0500},
1533 <        Date-Modified = {2011-12-05 18:29:08 -0500},
1533 >        Date-Modified = {2014-03-13 14:21:57 +0000},
1534          Doc-Delivery-Number = {542DQ},
1535          Doi = {10.1063/1.3276454},
1536          Funding-Acknowledgement = {U.S. Department of Energy {[}DE-FG36-08G088020]},
# Line 1367 | Line 1555
1555          Year = {2010},
1556          Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3276454}}
1557  
1558 < @article{ISI:000080382700030,
1558 > @article{Muller-Plathe:1999ao,
1559          Abstract = {A nonequilibrium method for calculating the shear
1560                    viscosity is presented. It reverses the
1561                    cause-and-effect picture customarily used in
# Line 1392 | Line 1580
1580          Affiliation = {Muller-Plathe, F (Reprint Author), Max Planck Inst Polymerforsch, Ackermannweg 10, D-55128 Mainz, Germany. Max Planck Inst Polymerforsch, D-55128 Mainz, Germany.},
1581          Author = {M\"{u}ller-Plathe, F},
1582          Date-Added = {2011-12-05 18:18:37 -0500},
1583 <        Date-Modified = {2011-12-05 18:18:37 -0500},
1583 >        Date-Modified = {2014-03-13 14:21:57 +0000},
1584          Doc-Delivery-Number = {197TX},
1585          Issn = {1063-651X},
1586          Journal = {Phys. Rev. E},
# Line 1411 | Line 1599
1599          Volume = {59},
1600          Year = {1999}}
1601  
1602 < @article{MullerPlathe:1997xw,
1602 > @article{Muller-Plathe:1997wq,
1603          Abstract = {A nonequilibrium molecular dynamics method for
1604                    calculating the thermal conductivity is
1605                    presented. It reverses the usual cause and effect
# Line 1431 | Line 1619
1619          Cited-Reference-Count = {13},
1620          Date = {APR 8},
1621          Date-Added = {2011-12-05 18:18:37 -0500},
1622 <        Date-Modified = {2011-12-05 18:18:37 -0500},
1622 >        Date-Modified = {2014-03-13 14:21:57 +0000},
1623          Document-Type = {Article},
1624          Isi = {ISI:A1997WR62000032},
1625          Isi-Document-Delivery-Number = {WR620},
# Line 1493 | Line 1681
1681   @misc{openmd,
1682          Author = {J. Daniel Gezelter and Shenyu Kuang and James Marr and Kelsey Stocker and Chunlei Li and Charles F. Vardeman and Teng Lin and Christopher J. Fennell and Xiuquan Sun and Kyle Daily and Yang Zheng and Matthew A. Meineke},
1683          Date-Added = {2011-11-18 15:32:23 -0500},
1684 <        Date-Modified = {2011-11-18 15:32:23 -0500},
1685 <        Howpublished = {Available at {\tt http://openmd.net}},
1684 >        Date-Modified = {2014-03-13 20:42:36 +0000},
1685 >        Howpublished = {Available at {\tt http://openmd.org}},
1686          Title = {{OpenMD, an Open Source Engine for Molecular Dynamics}}}
1687  
1688 < @article{kuang:AuThl,
1688 > @article{Kuang:2011ef,
1689          Author = {Kuang, Shenyu and Gezelter, J. Daniel},
1690          Date-Added = {2011-11-18 13:03:06 -0500},
1691 <        Date-Modified = {2011-12-05 17:58:01 -0500},
1691 >        Date-Modified = {2014-03-13 14:21:57 +0000},
1692          Doi = {10.1021/jp2073478},
1693          Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp2073478},
1694          Journal = {J. Phys. Chem. C},
# Line 1583 | Line 1771
1771          Year = {2009},
1772          Bdsk-Url-1 = {http://dx.doi.org/doi/10.1063/1.3274802},
1773          Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3274802}}
1774 +
1775 + @comment{BibDesk Static Groups{
1776 + <?xml version="1.0" encoding="UTF-8"?>
1777 + <!DOCTYPE plist PUBLIC "-//Apple//DTD PLIST 1.0//EN" "http://www.apple.com/DTDs/PropertyList-1.0.dtd">
1778 + <plist version="1.0">
1779 + <array>
1780 +        <dict>
1781 +                <key>group name</key>
1782 +                <string>NEMD</string>
1783 +                <key>keys</key>
1784 +                <string>Ashurst:1975eu,Hess:2002nr,Evans:2002tg,Picalek:2009rz,Backer:2005sf,Erpenbeck:1984qe,Schelling:2002dp,Maginn:1993kl,Berthier:2002ai,Evans:1986nx,Jiang:2008hc,Vasquez:2004ty,Evans:1982oq</string>
1785 +        </dict>
1786 +        <dict>
1787 +                <key>group name</key>
1788 +                <string>RNEMD</string>
1789 +                <key>keys</key>
1790 +                <string>Kuang:2010if,Tenney:2010rp,Kuang:2011ef,Muller-Plathe:1997wq,Muller-Plathe:1999ao,Shenogina:2009ix,Patel:2005zm,Stocker:2013cl,Kuang:2012fe</string>
1791 +        </dict>
1792 + </array>
1793 + </plist>
1794 + }}

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