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1 %% This BibTeX bibliography file was created using BibDesk.
2 %% http://bibdesk.sourceforge.net/
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5 %% Created for Dan Gezelter at 2010-08-06 17:28:05 -0400
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8 %% Saved with string encoding Unicode (UTF-8)
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10
11
12 @article{RevModPhys.61.605,
13 Author = {Swartz, E. T. and Pohl, R. O.},
14 Date-Added = {2010-08-06 17:03:01 -0400},
15 Date-Modified = {2010-08-06 17:03:01 -0400},
16 Doi = {10.1103/RevModPhys.61.605},
17 Journal = {Rev. Mod. Phys.},
18 Month = {Jul},
19 Number = {3},
20 Numpages = {63},
21 Pages = {605--668},
22 Publisher = {American Physical Society},
23 Title = {Thermal boundary resistance},
24 Volume = {61},
25 Year = {1989},
26 Bdsk-Url-1 = {http://dx.doi.org/10.1103/RevModPhys.61.605}}
27
28 @article{cahill:793,
29 Author = {David G. Cahill and Wayne K. Ford and Kenneth E. Goodson and Gerald D. Mahan and Arun Majumdar and Humphrey J. Maris and Roberto Merlin and Simon R. Phillpot},
30 Date-Added = {2010-08-06 17:02:22 -0400},
31 Date-Modified = {2010-08-06 17:02:22 -0400},
32 Doi = {10.1063/1.1524305},
33 Journal = {Journal of Applied Physics},
34 Keywords = {nanostructured materials; reviews; thermal conductivity; interface phenomena; molecular dynamics method; thermal management (packaging); Boltzmann equation; carbon nanotubes; porosity; semiconductor superlattices; thermoreflectance; interface phonons; thermoelectricity; phonon-phonon interactions},
35 Number = {2},
36 Pages = {793-818},
37 Publisher = {AIP},
38 Title = {Nanoscale thermal transport},
39 Url = {http://link.aip.org/link/?JAP/93/793/1},
40 Volume = {93},
41 Year = {2003},
42 Bdsk-Url-1 = {http://link.aip.org/link/?JAP/93/793/1},
43 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1524305}}
44
45 @inbook{Hoffman:2001sf,
46 Address = {New York},
47 Annote = {LDR 01107cam 2200253 a 4500
48 001 12358442
49 005 20070910074423.0
50 008 010326s2001 nyua b 001 0 eng
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53 955 $ato ASCD pc23 03-26-01; jp20 03-27-01 to subj; jp99 to SL 03-27-01; jp85 to Dewey 03-27-01; aa01 03-28-01$aps02 2001-10-04 bk rec'd, to CIP ver.;$fpv04 2001-10-31 CIP ver to BCCD$ajp01 2001-12-06 c. 2 to BCCD
54 010 $a 2001028633
55 020 $a0824704436 (acid-free paper)
56 040 $aDLC$cDLC$dDLC
57 050 00 $aQA297$b.H588 2001
58 082 00 $a519.4$221
59 100 1 $aHoffman, Joe D.,$d1934-
60 245 10 $aNumerical methods for engineers and scientists /$cJoe D. Hoffman.
61 250 $a2nd ed., rev. and expanded.
62 260 $aNew York :$bMarcel Dekker,$cc2001.
63 300 $axi, 823 p. :$bill. ;$c26 cm.
64 504 $aIncludes bibliographical references (p. 775-777) and index.
65 650 0 $aNumerical analysis.
66 856 42 $3Publisher description$uhttp://www.loc.gov/catdir/enhancements/fy0743/2001028633-d.html
67 },
68 Author = {Hoffman, Joe D.},
69 Call-Number = {QA297},
70 Date-Added = {2010-07-15 16:32:02 -0400},
71 Date-Modified = {2010-07-19 16:49:37 -0400},
72 Dewey-Call-Number = {519.4},
73 Edition = {2nd ed., rev. and expanded},
74 Genre = {Numerical analysis},
75 Isbn = {0824704436 (acid-free paper)},
76 Library-Id = {2001028633},
77 Pages = {157},
78 Publisher = {Marcel Dekker},
79 Title = {Numerical methods for engineers and scientists},
80 Url = {http://www.loc.gov/catdir/enhancements/fy0743/2001028633-d.html},
81 Year = {2001},
82 Bdsk-Url-1 = {http://www.loc.gov/catdir/enhancements/fy0743/2001028633-d.html}}
83
84 @article{Vardeman:2008fk,
85 Abstract = {Using molecular dynamics simulations, we have simulated the rapid cooling experienced by bimetallic nanoparticles following laser excitation at the plasmon resonance and find evidence that glassy beads, specifically Ag-Cu bimetallic particles at the eutectic composition (60\% Ag, 40\% Cu), can be formed during these experiments. The bimetallic nanoparticles are embedded in an implicit solvent with a viscosity tuned to yield cooling curves that match the experimental cooling behavior as closely as possible. Because the nanoparticles have a large surface-to-volume ratio, experimentally realistic cooling rates are accessible via relatively short simulations. The presence of glassy structural features was verified using bond orientational order parameters that are sensitive to the formation of local icosahedral ordering in condensed phases. As the particles cool from the liquid droplet state into glassy beads, a silver-rich monolayer develops on the outer surface and local icosahedra can develop around the silver atoms in this monolayer. However, we observe a strong preference for the local icosahedral ordering around the copper atoms in the particles. As the particles cool, these local icosahedral structures grow to include a larger fraction of the atoms in the nanoparticle, eventually leading to a glassy nanosphere.},
86 Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
87 Author = {{Vardeman II}, Charles F. and Gezelter, J. Daniel},
88 Date-Added = {2010-07-13 11:48:22 -0400},
89 Date-Modified = {2010-07-19 16:20:01 -0400},
90 Doi = {DOI 10.1021/jp710063g},
91 Isi = {000253512400021},
92 Isi-Recid = {160903603},
93 Isi-Ref-Recids = {144152922 81445483 98913099 146167982 55512304 50985260 52031423 29272311 151055545 134895634 130292830 101988637 100757730 98524559 123952006 6025131 59492217 2078548 135495737 136941603 90709964 160903604 130558416 113800688 30137926 117888234 63632785 38926953 158293976 135246439 125693419 125789026 155583142 156430464 65888620 130160487 97576420 109490154 150229560 116057234 134425927 142869781 121706070 89390336 119150946 143383743 64066027 171282998 142688207 51429664 84591083 127696312 58160909 155366996 155654757 137551818 128633299 109033408 120457571 171282999 124947095 126857514 49630702 64115284 84689627 71842426 96309965 79034659 92658330 146168029 119238036 144824430 132319357 160903607 171283000 100274448},
94 Journal = {Journal of Physical Chemistry C},
95 Month = mar,
96 Number = {9},
97 Pages = {3283-3293},
98 Publisher = {AMER CHEMICAL SOC},
99 Times-Cited = {0},
100 Title = {Simulations of laser-induced glass formation in Ag-Cu nanoparticles},
101 Volume = {112},
102 Year = {2008},
103 Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000253512400021}}
104
105 @article{PhysRevB.59.3527,
106 Author = {Qi, Yue and \c{C}a\v{g}in, Tahir and Kimura, Yoshitaka and {Goddard III}, William A.},
107 Date-Added = {2010-07-13 11:44:08 -0400},
108 Date-Modified = {2010-07-13 11:44:08 -0400},
109 Doi = {10.1103/PhysRevB.59.3527},
110 Journal = {Phys. Rev. B},
111 Local-Url = {file://localhost/Users/charles/Documents/Papers/Qi/1999.pdf},
112 Month = {Feb},
113 Number = {5},
114 Numpages = {6},
115 Pages = {3527-3533},
116 Publisher = {American Physical Society},
117 Title = {Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals:\quad{}{C}u-{A}g and {C}u-{N}i},
118 Volume = {59},
119 Year = {1999},
120 Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.59.3527}}
121
122 @article{Medasani:2007uq,
123 Abstract = {We employ first-principles and empirical computational methods to study the surface energy and surface stress of silver nanoparticles. The structures, cohesive energies, and lattice contractions of spherical Ag nanoclusters in the size range 0.5-5.5 nm are analyzed using two different theoretical approaches: an ab initio density functional pseudopotential technique combined with the generalized gradient approximation and the embedded atom method. The surface energies and stresses obtained via the embedded atom method are found to be in good agreement with those predicted by the gradient-corrected ab initio density functional formalism. We estimate the surface energy of Ag nanoclusters to be in the range of 1.0-2.2 J/m(2). Our values are close to the bulk surface energy of silver, but are significantly lower than the recently reported value of 7.2 J/m(2) for free Ag nanoparticles derived from the Kelvin equation.},
124 Author = {Medasani, Bharat and Park, Young Ho and Vasiliev, Igor},
125 Date-Added = {2010-07-13 11:43:15 -0400},
126 Date-Modified = {2010-07-13 11:43:15 -0400},
127 Doi = {ARTN 235436},
128 Journal = {Phys. Rev. B},
129 Local-Url = {file://localhost/Users/charles/Documents/Papers/PhysRevB_75_235436.pdf},
130 Title = {Theoretical study of the surface energy, stress, and lattice contraction of silver nanoparticles},
131 Volume = {75},
132 Year = {2007},
133 Bdsk-Url-1 = {http://dx.doi.org/235436}}
134
135 @article{Wang:2005qy,
136 Abstract = {The surface structures of cubo-octahedral Pt-Mo nanoparticles have been investigated using the Monte Carlo method and modified embedded atom method potentials that we developed for Pt-Mo alloys. The cubo-octahedral Pt-Mo nanoparticles are constructed with disordered fcc configurations, with sizes from 2.5 to 5.0 nm, and with Pt concentrations from 60 to 90 atom \%. The equilibrium Pt-Mo nanoparticle configurations were generated through Monte Carlo simulations allowing both atomic displacements and element exchanges at 600 K. We predict that the Pt atoms weakly segregate to the surfaces of such nanoparticles. The Pt concentrations in the surface are calculated to be 5-14 atom \% higher than the Pt concentrations of the nanoparticles. Moreover, the Pt atoms preferentially segregate to the facet sites of the surface, while the Pt and Mo atoms tend to alternate along the edges and vertexes of these nanoparticles. We found that decreasing the size or increasing the Pt concentration leads to higher Pt concentrations but fewer Pt-Mo pairs in the Pt-Mo nanoparticle surfaces.},
137 Author = {Wang, GF and Van Hove, MA and Ross, PN and Baskes, MI},
138 Date-Added = {2010-07-13 11:42:50 -0400},
139 Date-Modified = {2010-07-13 11:42:50 -0400},
140 Doi = {DOI 10.1021/jp050116n},
141 Journal = {J. Phys. Chem. B},
142 Pages = {11683-11692},
143 Title = {Surface structures of cubo-octahedral Pt-Mo catalyst nanoparticles from Monte Carlo simulations},
144 Volume = {109},
145 Year = {2005},
146 Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp050116n}}
147
148 @article{Chui:2003fk,
149 Abstract = {Molecular dynamics simulations of a platinum nanocluster consisting 250 atoms were performed at different temperatures between 70 K and 298 K. The semi-empirical, many-body Sutton-Chen (SC) potential was used to model the interatomic interaction in the metallic system. Regions of core or bulk-like atoms and surface atoms can be defined from analyses of structures, atomic coordination, and the local density function of atoms as defined in the SC potential. The core atoms in the nanoparticle behave as bulk-like metal atoms with a predominant face centered cubic (fcc) packing. The interface between surface atoms and core atoms is marked by a peak in the local density function and corresponds to near surface atoms. The near surface atoms and surface atoms prefer a hexagonal closed packing (hcp). The temperature and size effects on structures of the nanoparticle and the dynamics of the surface region and the core region are discussed.},
150 Author = {Chui, YH and Chan, KY},
151 Date-Added = {2010-07-13 11:42:32 -0400},
152 Date-Modified = {2010-07-13 11:42:32 -0400},
153 Doi = {DOI 10.1039/b302122j},
154 Journal = {Phys. Chem. Chem. Phys.},
155 Pages = {2869-2874},
156 Title = {Analyses of surface and core atoms in a platinum nanoparticle},
157 Volume = {5},
158 Year = {2003},
159 Bdsk-Url-1 = {http://dx.doi.org/10.1039/b302122j}}
160
161 @article{Sankaranarayanan:2005lr,
162 Abstract = {Bimetallic nanoclusters are of interest because of their utility in catalysis and sensors, The thermal characteristics of bimetallic Pt-Pd nanoclusters of different sizes and compositions were investigated through molecular dynamics simulations using quantum Sutton-Chen (QSC) many-body potentials, Monte Carlo simulations employing the bond order simulation model were used to generate minimum energy configurations, which were utilized as the starting point for molecular dynamics simulations. The calculated initial configurations of the Pt-Pd system consisted of surface segregated Pd atoms and a Pt-rich core, Melting characteristics were studied by following the changes in potential energy and heat capacity as functions of temperature, Structural changes accompanying the thermal evolution were studied by the bond order parameter method. The Pt-Pd clusters exhibited a two-stage melting: surface melting of the external Pd atoms followed by homogeneous melting of the Pt core. These transitions were found to depend on the composition and size of the nanocluster. Melting temperatures of the nanoclusters were found to be much lower than those of bulk Pt and Pd. Bulk melting temperatures of Pd and Pt simulated using periodic boundary conditions compare well with experimental values, thus providing justification for the use of QSC potentials in these simulations. Deformation parameters were calculated to characterize the structural evolution resulting from diffusion of Pd and Pt atoms, The results indicate that in Pd-Pt clusters, Pd atoms prefer to remain at the surface even after melting. In addition, Pt also tends to diffuse to the surface after melting due to reduction of its surface energy with temperature. This mixing pattern is different from those reported in some of the earlier Studies on melting of bimetallics.},
163 Author = {Sankaranarayanan, SKRS and Bhethanabotla, VR and Joseph, B},
164 Date-Added = {2010-07-13 11:42:13 -0400},
165 Date-Modified = {2010-07-13 11:42:13 -0400},
166 Doi = {ARTN 195415},
167 Journal = {Phys. Rev. B},
168 Title = {Molecular dynamics simulation study of the melting of Pd-Pt nanoclusters},
169 Volume = {71},
170 Year = {2005},
171 Bdsk-Url-1 = {http://dx.doi.org/195415}}
172
173 @article{Vardeman-II:2001jn,
174 Author = {C.~F. {Vardeman II} and J.~D. Gezelter},
175 Date-Added = {2010-07-13 11:41:50 -0400},
176 Date-Modified = {2010-07-13 11:41:50 -0400},
177 Journal = {J. Phys. Chem. A},
178 Local-Url = {file://localhost/Users/charles/Documents/Papers/Vardeman%20II/2001.pdf},
179 Number = {12},
180 Pages = {2568},
181 Title = {Comparing models for diffusion in supercooled liquids: The eutectic composition of the {A}g-{C}u alloy},
182 Volume = {105},
183 Year = {2001}}
184
185 @article{ShibataT._ja026764r,
186 Author = {Shibata, T. and Bunker, B.A. and Zhang, Z. and Meisel, D. and Vardeman, C.F. and Gezelter, J.D.},
187 Date-Added = {2010-07-13 11:41:36 -0400},
188 Date-Modified = {2010-07-13 11:41:36 -0400},
189 Journal = {J. Amer. Chem. Soc.},
190 Local-Url = {file://localhost/Users/charles/Documents/Papers/ja026764r.pdf},
191 Number = {40},
192 Pages = {11989-11996},
193 Title = {Size-Dependent Spontaneous Alloying of {A}u-{A}g Nanoparticles},
194 Url = {http://dx.doi.org/10.1021/ja026764r},
195 Volume = {124},
196 Year = {2002},
197 Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja026764r}}
198
199 @article{Chen90,
200 Author = {A.~P. Sutton and J. Chen},
201 Date-Added = {2010-07-13 11:40:48 -0400},
202 Date-Modified = {2010-07-13 11:40:48 -0400},
203 Journal = {Phil. Mag. Lett.},
204 Pages = {139-146},
205 Title = {Long-Range Finnis Sinclair Potentials},
206 Volume = 61,
207 Year = {1990}}
208
209 @article{PhysRevB.33.7983,
210 Author = {Foiles, S. M. and Baskes, M. I. and Daw, M. S.},
211 Date-Added = {2010-07-13 11:40:28 -0400},
212 Date-Modified = {2010-07-13 11:40:28 -0400},
213 Doi = {10.1103/PhysRevB.33.7983},
214 Journal = {Phys. Rev. B},
215 Local-Url = {file://localhost/Users/charles/Documents/Papers/p7983_1.pdf},
216 Month = {Jun},
217 Number = {12},
218 Numpages = {8},
219 Pages = {7983-7991},
220 Publisher = {American Physical Society},
221 Title = {Embedded-atom-method functions for the fcc metals {C}u, {A}g, {A}u, {N}i, {P}d, {P}t, and their alloys},
222 Volume = {33},
223 Year = {1986},
224 Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.33.7983}}
225
226 @article{hoover85,
227 Author = {W.~G. Hoover},
228 Date-Added = {2010-07-13 11:24:30 -0400},
229 Date-Modified = {2010-07-13 11:24:30 -0400},
230 Journal = pra,
231 Pages = 1695,
232 Title = {Canonical dynamics: Equilibrium phase-space distributions},
233 Volume = 31,
234 Year = 1985}
235
236 @article{melchionna93,
237 Author = {S. Melchionna and G. Ciccotti and B.~L. Holian},
238 Date-Added = {2010-07-13 11:22:17 -0400},
239 Date-Modified = {2010-07-13 11:22:17 -0400},
240 Journal = {Mol. Phys.},
241 Pages = {533-544},
242 Title = {Hoover {\sc npt} dynamics for systems varying in shape and size},
243 Volume = 78,
244 Year = 1993}
245
246 @misc{openmd,
247 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},
248 Date-Added = {2010-07-13 11:16:00 -0400},
249 Date-Modified = {2010-07-19 16:27:45 -0400},
250 Howpublished = {Available at {\tt http://openmd.net}},
251 Title = {{OpenMD}}}
252
253 @inbook{AshcroftMermin,
254 Author = {N.~David Mermin and Neil W. Ashcroft},
255 Date-Added = {2010-07-12 14:26:49 -0400},
256 Date-Modified = {2010-07-22 13:37:20 -0400},
257 Pages = {21},
258 Publisher = {Brooks Cole},
259 Title = {Solid State Physics},
260 Year = {1976}}
261
262 @book{WagnerKruse,
263 Address = {Berlin},
264 Author = {W. Wagner and A. Kruse},
265 Date-Added = {2010-07-12 14:10:29 -0400},
266 Date-Modified = {2010-07-12 14:13:44 -0400},
267 Publisher = {Springer-Verlag},
268 Title = {Properties of Water and Steam, the Industrial Standard IAPWS-IF97 for the Thermodynamic Properties and Supplementary Equations for Other Properties},
269 Year = {1998}}
270
271 @article{ISI:000266247600008,
272 Abstract = {Temperature dependence of viscosity of butyl-3-methylimidazolium
273 hexafluorophosphate is investigated by non-equilibrium molecular
274 dynamics simulations with cosine-modulated force in the temperature
275 range from 360 to 480K. It is shown that this method is able to
276 correctly predict the shear viscosity. The simulation setting and
277 choice of the force field are discussed in detail. The all-atom force
278 field exhibits a bad convergence and the shear viscosity is
279 overestimated, while the simple united atom model predicts the kinetics
280 very well. The results are compared with the equilibrium molecular
281 dynamics simulations. The relationship between the diffusion
282 coefficient and viscosity is examined by means of the hydrodynamic
283 radii calculated from the Stokes-Einstein equation and the solvation
284 properties are discussed.},
285 Address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND},
286 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.},
287 Author = {Picalek, Jan and Kolafa, Jiri},
288 Author-Email = {jiri.kolafa@vscht.cz},
289 Date-Added = {2010-04-16 13:19:12 -0400},
290 Date-Modified = {2010-04-16 13:19:12 -0400},
291 Doc-Delivery-Number = {448FD},
292 Doi = {10.1080/08927020802680703},
293 Funding-Acknowledgement = {Czech Science Foundation {[}203/07/1006]; Czech Ministry of Education {[}LC512]},
294 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).},
295 Issn = {0892-7022},
296 Journal = {Mol. Simul.},
297 Journal-Iso = {Mol. Simul.},
298 Keywords = {room temperature ionic liquids; viscosity; non-equilibrium molecular dynamics; solvation; imidazolium},
299 Keywords-Plus = {1-N-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE; PHYSICOCHEMICAL PROPERTIES; COMPUTER-SIMULATION; PHYSICAL-PROPERTIES; IMIDAZOLIUM CATION; FORCE-FIELD; AB-INITIO; TEMPERATURE; CHLORIDE; CONDUCTIVITY},
300 Language = {English},
301 Number = {8},
302 Number-Of-Cited-References = {50},
303 Pages = {685-690},
304 Publisher = {TAYLOR \& FRANCIS LTD},
305 Subject-Category = {Chemistry, Physical; Physics, Atomic, Molecular \& Chemical},
306 Times-Cited = {2},
307 Title = {Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation},
308 Type = {Article},
309 Unique-Id = {ISI:000266247600008},
310 Volume = {35},
311 Year = {2009},
312 Bdsk-Url-1 = {http://dx.doi.org/10.1080/08927020802680703%7D}}
313
314 @article{Vasquez:2004fk,
315 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.},
316 Author = {Vasquez, V. R. and Macedo, E. A. and Zabaloy, M. S.},
317 Date = {2004/11/02/},
318 Date-Added = {2010-04-16 13:18:48 -0400},
319 Date-Modified = {2010-04-16 13:18:48 -0400},
320 Day = {02},
321 Journal = {Int. J. Thermophys.},
322 M3 = {10.1007/s10765-004-7736-3},
323 Month = {11},
324 Number = {6},
325 Pages = {1799--1818},
326 Title = {Lennard-Jones Viscosities in Wide Ranges of Temperature and Density: Fast Calculations Using a Steady--State Periodic Perturbation Method},
327 Ty = {JOUR},
328 Url = {http://dx.doi.org/10.1007/s10765-004-7736-3},
329 Volume = {25},
330 Year = {2004},
331 Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10765-004-7736-3}}
332
333 @article{hess:209,
334 Author = {Berk Hess},
335 Date-Added = {2010-04-16 12:37:37 -0400},
336 Date-Modified = {2010-04-16 12:37:37 -0400},
337 Doi = {10.1063/1.1421362},
338 Journal = {J. Chem. Phys.},
339 Keywords = {viscosity; molecular dynamics method; liquid theory; shear flow},
340 Number = {1},
341 Pages = {209-217},
342 Publisher = {AIP},
343 Title = {Determining the shear viscosity of model liquids from molecular dynamics simulations},
344 Url = {http://link.aip.org/link/?JCP/116/209/1},
345 Volume = {116},
346 Year = {2002},
347 Bdsk-Url-1 = {http://link.aip.org/link/?JCP/116/209/1},
348 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1421362}}
349
350 @article{backer:154503,
351 Author = {J. A. Backer and C. P. Lowe and H. C. J. Hoefsloot and P. D. Iedema},
352 Date-Added = {2010-04-16 12:37:37 -0400},
353 Date-Modified = {2010-04-16 12:37:37 -0400},
354 Doi = {10.1063/1.1883163},
355 Eid = {154503},
356 Journal = {J. Chem. Phys.},
357 Keywords = {Poiseuille flow; flow simulation; Lennard-Jones potential; viscosity; boundary layers; computational fluid dynamics},
358 Number = {15},
359 Numpages = {6},
360 Pages = {154503},
361 Publisher = {AIP},
362 Title = {Poiseuille flow to measure the viscosity of particle model fluids},
363 Url = {http://link.aip.org/link/?JCP/122/154503/1},
364 Volume = {122},
365 Year = {2005},
366 Bdsk-Url-1 = {http://link.aip.org/link/?JCP/122/154503/1},
367 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1883163}}
368
369 @article{daivis:541,
370 Author = {Peter J. Daivis and Denis J. Evans},
371 Date-Added = {2010-04-16 12:05:36 -0400},
372 Date-Modified = {2010-04-16 12:05:36 -0400},
373 Doi = {10.1063/1.466970},
374 Journal = {J. Chem. Phys.},
375 Keywords = {SHEAR; DECANE; FLOW MODELS; VOLUME; PRESSURE; NONEQUILIBRIUM; MOLECULAR DYNAMICS CALCULATIONS; COMPARATIVE EVALUATIONS; SIMULATION; STRAIN RATE; VISCOSITY; KUBO FORMULA},
376 Number = {1},
377 Pages = {541-547},
378 Publisher = {AIP},
379 Title = {Comparison of constant pressure and constant volume nonequilibrium simulations of sheared model decane},
380 Url = {http://link.aip.org/link/?JCP/100/541/1},
381 Volume = {100},
382 Year = {1994},
383 Bdsk-Url-1 = {http://link.aip.org/link/?JCP/100/541/1},
384 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.466970}}
385
386 @article{mondello:9327,
387 Author = {Maurizio Mondello and Gary S. Grest},
388 Date-Added = {2010-04-16 12:05:36 -0400},
389 Date-Modified = {2010-04-16 12:05:36 -0400},
390 Doi = {10.1063/1.474002},
391 Journal = {J. Chem. Phys.},
392 Keywords = {organic compounds; viscosity; digital simulation; molecular dynamics method},
393 Number = {22},
394 Pages = {9327-9336},
395 Publisher = {AIP},
396 Title = {Viscosity calculations of [bold n]-alkanes by equilibrium molecular dynamics},
397 Url = {http://link.aip.org/link/?JCP/106/9327/1},
398 Volume = {106},
399 Year = {1997},
400 Bdsk-Url-1 = {http://link.aip.org/link/?JCP/106/9327/1},
401 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.474002}}
402
403 @article{ISI:A1988Q205300014,
404 Address = {ONE GUNDPOWDER SQUARE, LONDON, ENGLAND EC4A 3DE},
405 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.},
406 Author = {Vogelsang, R and Hoheisel, G and Luckas, M},
407 Date-Added = {2010-04-14 16:20:24 -0400},
408 Date-Modified = {2010-04-14 16:20:24 -0400},
409 Doc-Delivery-Number = {Q2053},
410 Issn = {0026-8976},
411 Journal = {Mol. Phys.},
412 Journal-Iso = {Mol. Phys.},
413 Language = {English},
414 Month = {AUG 20},
415 Number = {6},
416 Number-Of-Cited-References = {14},
417 Pages = {1203-1213},
418 Publisher = {TAYLOR \& FRANCIS LTD},
419 Subject-Category = {Physics, Atomic, Molecular \& Chemical},
420 Times-Cited = {12},
421 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},
422 Type = {Article},
423 Unique-Id = {ISI:A1988Q205300014},
424 Volume = {64},
425 Year = {1988}}
426
427 @article{ISI:000261835100054,
428 Abstract = {Transport properties of liquid methanol and ethanol are predicted by
429 molecular dynamics simulation. The molecular models for the alcohols
430 are rigid, nonpolarizable, and of united-atom type. They were developed
431 in preceding work using experimental vapor-liquid equilibrium data
432 only. Self- and Maxwell-Stefan diffusion coefficients as well as the
433 shear viscosity of methanol, ethanol, and their binary mixture are
434 determined using equilibrium molecular dynamics and the Green-Kubo
435 formalism. Nonequilibrium molecular dynamics is used for predicting the
436 thermal conductivity of the two pure substances. The transport
437 properties of the fluids are calculated over a wide temperature range
438 at ambient pressure and compared with experimental and simulation data
439 from the literature. Overall, a very good agreement with the experiment
440 is found. For instance, the self-diffusion coefficient and the shear
441 viscosity are predicted with average deviations of less than 8\% for
442 the pure alcohols and 12\% for the mixture. The predicted thermal
443 conductivity agrees on average within 5\% with the experimental data.
444 Additionally, some velocity and shear viscosity autocorrelation
445 functions are presented and discussed. Radial distribution functions
446 for ethanol are also presented. The predicted excess volume, excess
447 enthalpy, and the vapor-liquid equilibrium of the binary mixture
448 methanol + ethanol are assessed and agree well with experimental data.},
449 Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
450 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.},
451 Author = {Guevara-Carrion, Gabriela and Nieto-Draghi, Carlos and Vrabec, Jadran and Hasse, Hans},
452 Author-Email = {vrabec@itt.uni-stuttgart.de},
453 Date-Added = {2010-04-14 15:43:29 -0400},
454 Date-Modified = {2010-04-14 15:43:29 -0400},
455 Doc-Delivery-Number = {385SY},
456 Doi = {10.1021/jp805584d},
457 Issn = {1520-6106},
458 Journal = {J. Phys. Chem. B},
459 Journal-Iso = {J. Phys. Chem. B},
460 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},
461 Language = {English},
462 Month = {DEC 25},
463 Number = {51},
464 Number-Of-Cited-References = {86},
465 Pages = {16664-16674},
466 Publisher = {AMER CHEMICAL SOC},
467 Subject-Category = {Chemistry, Physical},
468 Times-Cited = {5},
469 Title = {Prediction of Transport Properties by Molecular Simulation: Methanol and Ethanol and Their Mixture},
470 Type = {Article},
471 Unique-Id = {ISI:000261835100054},
472 Volume = {112},
473 Year = {2008},
474 Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp805584d%7D}}
475
476 @article{ISI:000258460400020,
477 Abstract = {Nonequilibrium molecular dynamics simulations with the nonpolarizable
478 SPC/E (Berendsen et al., J. Phys. Chem. 1987, 91, 6269) and the
479 polarizable COS/G2 (Yu and van Gunsteren, J. Chem. Phys. 2004, 121,
480 9549) force fields have been employed to calculate the thermal
481 conductivity and other associated properties of methane hydrate over a
482 temperature range from 30 to 260 K. The calculated results are compared
483 to experimental data over this same range. The values of the thermal
484 conductivity calculated with the COS/G2 model are closer to the
485 experimental values than are those calculated with the nonpolarizable
486 SPC/E model. The calculations match the temperature trend in the
487 experimental data at temperatures below 50 K; however, they exhibit a
488 slight decrease in thermal conductivity at higher temperatures in
489 comparison to an opposite trend in the experimental data. The
490 calculated thermal conductivity values are found to be relatively
491 insensitive to the occupancy of the cages except at low (T <= 50 K)
492 temperatures, which indicates that the differences between the two
493 lattice structures may have a more dominant role than generally thought
494 in explaining the low thermal conductivity of methane hydrate compared
495 to ice Ih. The introduction of defects into the water lattice is found
496 to cause a reduction in the thermal conductivity but to have a
497 negligible impact on its temperature dependence.},
498 Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
499 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.},
500 Author = {Jiang, Hao and Myshakin, Evgeniy M. and Jordan, Kenneth D. and Warzinski, Robert P.},
501 Date-Added = {2010-04-14 15:38:14 -0400},
502 Date-Modified = {2010-04-14 15:38:14 -0400},
503 Doc-Delivery-Number = {337UG},
504 Doi = {10.1021/jp802942v},
505 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]},
506 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.},
507 Issn = {1520-6106},
508 Journal = {J. Phys. Chem. B},
509 Journal-Iso = {J. Phys. Chem. B},
510 Keywords-Plus = {LIQUID WATER; CLATHRATE HYDRATE; HEAT-CAPACITY; FORCE-FIELDS; ICE; ANHARMONICITY; SUMMATION; MODELS; SILICA},
511 Language = {English},
512 Month = {AUG 21},
513 Number = {33},
514 Number-Of-Cited-References = {51},
515 Pages = {10207-10216},
516 Publisher = {AMER CHEMICAL SOC},
517 Subject-Category = {Chemistry, Physical},
518 Times-Cited = {8},
519 Title = {Molecular dynamics Simulations of the thermal conductivity of methane hydrate},
520 Type = {Article},
521 Unique-Id = {ISI:000258460400020},
522 Volume = {112},
523 Year = {2008},
524 Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp802942v%7D}}
525
526 @article{ISI:000184808400018,
527 Abstract = {A new non-equilibrium molecular dynamics algorithm is presented based
528 on the original work of Willer-Plathe, (1997, J. chem. Phys., 106,
529 6082), for the non-equilibrium simulation of heat transport maintaining
530 fixed the total momentum as well as the total energy of the system. The
531 presented scheme preserves these properties but, unlike the original
532 algorithm, is able to deal with multicomponent systems, that is with
533 particles of different mass independently of their relative
534 concentration. The main idea behind the new procedure is to consider an
535 exchange of momentum and energy between the particles in the hot and
536 cold regions, to maintain the non-equilibrium conditions, as if they
537 undergo a hypothetical elastic collision. The new algorithm can also be
538 employed in multicomponent systems for molecular fluids and in a wide
539 range of thermodynamic conditions.},
540 Address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND},
541 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.},
542 Author = {Nieto-Draghi, C and Avalos, JB},
543 Date-Added = {2010-04-14 12:48:08 -0400},
544 Date-Modified = {2010-04-14 12:48:08 -0400},
545 Doc-Delivery-Number = {712QM},
546 Doi = {10.1080/0026897031000154338},
547 Issn = {0026-8976},
548 Journal = {Mol. Phys.},
549 Journal-Iso = {Mol. Phys.},
550 Keywords-Plus = {BINARY-LIQUID MIXTURES; THERMAL-CONDUCTIVITY; MATTER TRANSPORT; WATER},
551 Language = {English},
552 Month = {JUL 20},
553 Number = {14},
554 Number-Of-Cited-References = {20},
555 Pages = {2303-2307},
556 Publisher = {TAYLOR \& FRANCIS LTD},
557 Subject-Category = {Physics, Atomic, Molecular \& Chemical},
558 Times-Cited = {13},
559 Title = {Non-equilibrium momentum exchange algorithm for molecular dynamics simulation of heat flow in multicomponent systems},
560 Type = {Article},
561 Unique-Id = {ISI:000184808400018},
562 Volume = {101},
563 Year = {2003},
564 Bdsk-Url-1 = {http://dx.doi.org/10.1080/0026897031000154338%7D}}
565
566 @article{Bedrov:2000-1,
567 Abstract = {The thermal conductivity of liquid
568 octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) has been
569 determined from imposed heat flux non-equilibrium molecular dynamics
570 (NEMD) simulations using a previously published quantum chemistry-based
571 atomistic potential. The thermal conductivity was determined in the
572 temperature domain 550 less than or equal to T less than or equal to
573 800 K, which corresponds approximately to the existence limits of the
574 liquid phase of HMX at atmospheric pressure. The NEMD predictions,
575 which comprise the first reported values for thermal conductivity of
576 HMX liquid, were found to be consistent with measured values for
577 crystalline HMX. The thermal conductivity of liquid HMX was found to
578 exhibit a much weaker temperature dependence than the shear viscosity
579 and self-diffusion coefficients. (C) 2000 Elsevier Science B.V. All
580 rights reserved.},
581 Address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS},
582 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.},
583 Author = {Bedrov, D and Smith, GD and Sewell, TD},
584 Date-Added = {2010-04-14 12:26:59 -0400},
585 Date-Modified = {2010-04-14 12:27:52 -0400},
586 Doc-Delivery-Number = {330PF},
587 Issn = {0009-2614},
588 Journal = {Chem. Phys. Lett.},
589 Journal-Iso = {Chem. Phys. Lett.},
590 Keywords-Plus = {FORCE-FIELD},
591 Language = {English},
592 Month = {JUN 30},
593 Number = {1-3},
594 Number-Of-Cited-References = {17},
595 Pages = {64-68},
596 Publisher = {ELSEVIER SCIENCE BV},
597 Subject-Category = {Chemistry, Physical; Physics, Atomic, Molecular \& Chemical},
598 Times-Cited = {19},
599 Title = {Thermal conductivity of liquid octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) from molecular dynamics simulations},
600 Type = {Article},
601 Unique-Id = {ISI:000087969900011},
602 Volume = {324},
603 Year = {2000}}
604
605 @article{ISI:000258840700015,
606 Abstract = {By using the embedded-atom method (EAM), a series of molecular dynamics
607 (MD) simulations are carried out to calculate the viscosity and
608 self-diffusion coefficient of liquid copper from the normal to the
609 undercooled states. The simulated results are in reasonable agreement
610 with the experimental values available above the melting temperature
611 that is also predicted from a solid-liquid-solid sandwich structure.
612 The relationship between the viscosity and the self-diffusion
613 coefficient is evaluated. It is found that the Stokes-Einstein and
614 Sutherland-Einstein relations qualitatively describe this relationship
615 within the simulation temperature range. However, the predicted
616 constant from MD simulation is close to 1/(3 pi), which is larger than
617 the constants of the Stokes-Einstein and Sutherland-Einstein relations.},
618 Address = {233 SPRING ST, NEW YORK, NY 10013 USA},
619 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.},
620 Author = {Han, X. J. and Chen, M. and Lue, Y. J.},
621 Author-Email = {mchen@tsinghua.edu.cn},
622 Date-Added = {2010-04-14 12:00:38 -0400},
623 Date-Modified = {2010-04-14 12:00:38 -0400},
624 Doc-Delivery-Number = {343GH},
625 Doi = {10.1007/s10765-008-0489-7},
626 Funding-Acknowledgement = {China Postdoctoral Science Foundation ; National Natural Science Foundation of China {[}50395101, 50371043]},
627 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.},
628 Issn = {0195-928X},
629 Journal = {Int. J. Thermophys.},
630 Journal-Iso = {Int. J. Thermophys.},
631 Keywords = {copper; molecular simulation; self-diffusion coefficient; viscosity; undercooled},
632 Keywords-Plus = {EMBEDDED-ATOM MODEL; THERMOPHYSICAL PROPERTIES; COMPUTER-SIMULATION; TRANSITION-METALS; SHEAR VISCOSITY; ALLOYS; TEMPERATURE; DIFFUSION; BINDING; SURFACE},
633 Language = {English},
634 Month = {AUG},
635 Number = {4},
636 Number-Of-Cited-References = {39},
637 Pages = {1408-1421},
638 Publisher = {SPRINGER/PLENUM PUBLISHERS},
639 Subject-Category = {Thermodynamics; Chemistry, Physical; Mechanics; Physics, Applied},
640 Times-Cited = {2},
641 Title = {Transport properties of undercooled liquid copper: A molecular dynamics study},
642 Type = {Article},
643 Unique-Id = {ISI:000258840700015},
644 Volume = {29},
645 Year = {2008},
646 Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10765-008-0489-7%7D}}
647
648 @article{Muller-Plathe:2008,
649 Abstract = {Reverse nonequilibrium molecular dynamics and equilibrium molecular
650 dynamics simulations were carried out to compute the shear viscosity of
651 the pure ionic liquid system {[}bmim]{[}PF6] at 300 K. The two methods
652 yielded consistent results which were also compared to experiments. The
653 results showed that the reverse nonequilibrium molecular dynamics
654 (RNEMD) methodology can successfully be applied to computation of
655 highly viscous ionic liquids. Moreover, this study provides a
656 validation of the atomistic force-field developed by Bhargava and
657 Balasubramanian (J. Chem. Phys. 2007, 127, 114510) for dynamic
658 properties.},
659 Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
660 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.},
661 Author = {Wei Zhao and Leroy, Frederic and Balasubramanian, Sundaram and M\"{u}ller-Plathe, Florian},
662 Author-Email = {w.zhao@theo.chemie.tu-darmstadt.de},
663 Date-Added = {2010-04-14 11:53:37 -0400},
664 Date-Modified = {2010-04-14 11:54:20 -0400},
665 Doc-Delivery-Number = {321VS},
666 Doi = {10.1021/jp8017869},
667 Issn = {1520-6106},
668 Journal = {J. Phys. Chem. B},
669 Journal-Iso = {J. Phys. Chem. B},
670 Keywords-Plus = {TRANSPORT-PROPERTIES; FORCE-FIELD; TEMPERATURE; SIMULATION; IMIDAZOLIUM; FLUIDS; MODEL; BIS(TRIFLUOROMETHANESULFONYL)IMIDE; PYRIDINIUM; CHLORIDE},
671 Language = {English},
672 Month = {JUL 10},
673 Number = {27},
674 Number-Of-Cited-References = {49},
675 Pages = {8129-8133},
676 Publisher = {AMER CHEMICAL SOC},
677 Subject-Category = {Chemistry, Physical},
678 Times-Cited = {2},
679 Title = {Shear viscosity of the ionic liquid 1-n-butyl 3-methylimidazolium hexafluorophosphate {[}bmim]{[}PF6] computed by reverse nonequilibrium molecular dynamics},
680 Type = {Article},
681 Unique-Id = {ISI:000257335200022},
682 Volume = {112},
683 Year = {2008},
684 Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp8017869%7D}}
685
686 @article{Muller-Plathe:2002,
687 Abstract = {The reverse nonequilibrium molecular dynamics {[}F. Muller-Plathe,
688 Phys. Rev. E 49, 359 (1999)] presented for the calculation of the shear
689 viscosity of Lennard-Jones liquids has been extended to atomistic
690 models of molecular liquids. The method is improved to overcome the
691 problems due to the detailed molecular models. The new technique is
692 besides a test with a Lennard-Jones fluid, applied on different
693 realistic systems: liquid nitrogen, water, and hexane, in order to
694 cover a large range of interactions and systems/architectures. We show
695 that all the advantages of the method itemized previously are still
696 valid, and that it has a very good efficiency and accuracy making it
697 very competitive. (C) 2002 American Institute of Physics.},
698 Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
699 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.},
700 Author = {Bordat, P and M\"{u}ller-Plathe, F},
701 Date-Added = {2010-04-14 11:34:42 -0400},
702 Date-Modified = {2010-04-14 11:35:35 -0400},
703 Doc-Delivery-Number = {521QV},
704 Doi = {10.1063/1.1436124},
705 Issn = {0021-9606},
706 Journal = {J. Chem. Phys.},
707 Journal-Iso = {J. Chem. Phys.},
708 Keywords-Plus = {TRANSPORT-PROPERTIES; PHYSICAL-PROPERTIES; LIQUID ALKANES; N-HEPTADECANE; SIMULATION; WATER; FLOW; MIXTURES; BUTANE; NITROGEN},
709 Language = {English},
710 Month = {FEB 22},
711 Number = {8},
712 Number-Of-Cited-References = {47},
713 Pages = {3362-3369},
714 Publisher = {AMER INST PHYSICS},
715 Subject-Category = {Physics, Atomic, Molecular \& Chemical},
716 Times-Cited = {33},
717 Title = {The shear viscosity of molecular fluids: A calculation by reverse nonequilibrium molecular dynamics},
718 Type = {Article},
719 Unique-Id = {ISI:000173853600023},
720 Volume = {116},
721 Year = {2002},
722 Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1436124%7D}}
723
724 @article{ISI:000207079300006,
725 Abstract = {Non-equilibrium Molecular Dynamics Simulation
726 methods have been used to study the ability of
727 Embedded Atom Method models of the metals copper and
728 gold to reproduce the equilibrium and
729 non-equilibrium behavior of metals at a stationary
730 and at a moving solid/liquid interface. The
731 equilibrium solid/vapor interface was shown to
732 display a simple termination of the bulk until the
733 temperature of the solid reaches approximate to 90\%
734 of the bulk melting point. At and above such
735 temperatures the systems exhibit a surface
736 disodering known as surface melting. Non-equilibrium
737 simulations emulating the action of a picosecond
738 laser on the metal were performed to determine the
739 regrowth velocity. For copper, the action of a 20 ps
740 laser with an absorbed energy of 2-5 mJ/cm(2)
741 produced a regrowth velocity of 83-100 m/s, in
742 reasonable agreement with the value obtained by
743 experiment (>60 m/s). For gold, similar conditions
744 produced a slower regrowth velocity of 63 m/s at an
745 absorbed energy of 5 mJ/cm(2). This is almost a
746 factor of two too low in comparison to experiment
747 (>100 m/s). The regrowth velocities of the metals
748 seems unexpectedly close to experiment considering
749 that the free-electron contribution is ignored in
750 the Embeeded Atom Method models used.},
751 Address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND},
752 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.},
753 Author = {Richardson, Clifton F. and Clancy, Paulette},
754 Date-Added = {2010-04-07 11:24:36 -0400},
755 Date-Modified = {2010-04-07 11:24:36 -0400},
756 Doc-Delivery-Number = {V04SY},
757 Issn = {0892-7022},
758 Journal = {Mol. Simul.},
759 Journal-Iso = {Mol. Simul.},
760 Keywords = {Non-equilibrium computer simulation; molecular dynamics; crystal growth; Embedded Atom Method models of metals},
761 Language = {English},
762 Number = {5-6},
763 Number-Of-Cited-References = {36},
764 Pages = {335-355},
765 Publisher = {TAYLOR \& FRANCIS LTD},
766 Subject-Category = {Chemistry, Physical; Physics, Atomic, Molecular \& Chemical},
767 Times-Cited = {7},
768 Title = {PICOSECOND LASER PROCESSING OF COPPER AND GOLD: A COMPUTER SIMULATION STUDY},
769 Type = {Article},
770 Unique-Id = {ISI:000207079300006},
771 Volume = {7},
772 Year = {1991}}
773
774 @article{ISI:000167766600035,
775 Abstract = {Molecular dynamics simulations are used to
776 investigate the separation of water films adjacent
777 to a hot metal surface. The simulations clearly show
778 that the water layers nearest the surface overheat
779 and undergo explosive boiling. For thick films, the
780 expansion of the vaporized molecules near the
781 surface forces the outer water layers to move away
782 from the surface. These results are of interest for
783 mass spectrometry of biological molecules, steam
784 cleaning of surfaces, and medical procedures.},
785 Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
786 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.},
787 Author = {Dou, YS and Zhigilei, LV and Winograd, N and Garrison, BJ},
788 Date-Added = {2010-03-11 15:32:14 -0500},
789 Date-Modified = {2010-03-11 15:32:14 -0500},
790 Doc-Delivery-Number = {416ED},
791 Issn = {1089-5639},
792 Journal = {J. Phys. Chem. A},
793 Journal-Iso = {J. Phys. Chem. A},
794 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},
795 Language = {English},
796 Month = {MAR 29},
797 Number = {12},
798 Number-Of-Cited-References = {65},
799 Pages = {2748-2755},
800 Publisher = {AMER CHEMICAL SOC},
801 Subject-Category = {Chemistry, Physical; Physics, Atomic, Molecular \& Chemical},
802 Times-Cited = {66},
803 Title = {Explosive boiling of water films adjacent to heated surfaces: A microscopic description},
804 Type = {Article},
805 Unique-Id = {ISI:000167766600035},
806 Volume = {105},
807 Year = {2001}}
808
809 @article{Maginn:2010,
810 Abstract = {The reverse nonequilibrium molecular dynamics
811 (RNEMD) method calculates the shear viscosity of a
812 fluid by imposing a nonphysical exchange of momentum
813 and measuring the resulting shear velocity
814 gradient. In this study we investigate the range of
815 momentum flux values over which RNEMD yields usable
816 (linear) velocity gradients. We find that nonlinear
817 velocity profiles result primarily from gradients in
818 fluid temperature and density. The temperature
819 gradient results from conversion of heat into bulk
820 kinetic energy, which is transformed back into heat
821 elsewhere via viscous heating. An expression is
822 derived to predict the temperature profile resulting
823 from a specified momentum flux for a given fluid and
824 simulation cell. Although primarily bounded above,
825 we also describe milder low-flux limitations. RNEMD
826 results for a Lennard-Jones fluid agree with
827 equilibrium molecular dynamics and conventional
828 nonequilibrium molecular dynamics calculations at
829 low shear, but RNEMD underpredicts viscosity
830 relative to conventional NEMD at high shear.},
831 Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
832 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.},
833 Article-Number = {014103},
834 Author = {Tenney, Craig M. and Maginn, Edward J.},
835 Author-Email = {ed@nd.edu},
836 Date-Added = {2010-03-09 13:08:41 -0500},
837 Date-Modified = {2010-07-19 16:21:35 -0400},
838 Doc-Delivery-Number = {542DQ},
839 Doi = {10.1063/1.3276454},
840 Funding-Acknowledgement = {U.S. Department of Energy {[}DE-FG36-08G088020]},
841 Funding-Text = {Support for this work was provided by the U.S. Department of Energy (Grant No. DE-FG36-08G088020)},
842 Issn = {0021-9606},
843 Journal = {J. Chem. Phys.},
844 Journal-Iso = {J. Chem. Phys.},
845 Keywords = {Lennard-Jones potential; molecular dynamics method; Navier-Stokes equations; viscosity},
846 Keywords-Plus = {CURRENT AUTOCORRELATION-FUNCTION; IONIC LIQUID; SIMULATIONS; TEMPERATURE},
847 Language = {English},
848 Month = {JAN 7},
849 Number = {1},
850 Number-Of-Cited-References = {20},
851 Pages = {014103},
852 Publisher = {AMER INST PHYSICS},
853 Subject-Category = {Physics, Atomic, Molecular \& Chemical},
854 Times-Cited = {0},
855 Title = {Limitations and recommendations for the calculation of shear viscosity using reverse nonequilibrium molecular dynamics},
856 Type = {Article},
857 Unique-Id = {ISI:000273472300004},
858 Volume = {132},
859 Year = {2010},
860 Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3276454}}
861
862 @article{Clancy:1992,
863 Abstract = {The regrowth velocity of a crystal from a melt
864 depends on contributions from the thermal
865 conductivity, heat gradient, and latent heat. The
866 relative contributions of these terms to the
867 regrowth velocity of the pure metals copper and gold
868 during liquid-phase epitaxy are evaluated. These
869 results are used to explain how results from
870 previous nonequilibrium molecular-dynamics
871 simulations using classical potentials are able to
872 predict regrowth velocities that are close to the
873 experimental values. Results from equilibrium
874 molecular dynamics showing the nature of the
875 solid-vapor interface of an
876 embedded-atom-method-modeled Cu57Ni43 alloy at a
877 temperature corresponding to 62\% of the melting
878 point are presented. The regrowth of this alloy
879 following a simulation of a laser-processing
880 experiment is also given, with use of nonequilibrium
881 molecular-dynamics techniques. The thermal
882 conductivity and temperature gradient in the
883 simulation of the alloy are compared to those for
884 the pure metals.},
885 Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA},
886 Affiliation = {CORNELL UNIV,SCH CHEM ENGN,ITHACA,NY 14853.},
887 Author = {Richardson, C.~F. and Clancy, P},
888 Date-Added = {2010-01-12 16:17:33 -0500},
889 Date-Modified = {2010-04-08 17:18:25 -0400},
890 Doc-Delivery-Number = {HX378},
891 Issn = {0163-1829},
892 Journal = {Phys. Rev. B},
893 Journal-Iso = {Phys. Rev. B},
894 Keywords-Plus = {SURFACE SEGREGATION; MOLECULAR-DYNAMICS; TRANSITION-METALS; SOLIDIFICATION; GROWTH; CU; NI},
895 Language = {English},
896 Month = {JUN 1},
897 Number = {21},
898 Number-Of-Cited-References = {24},
899 Pages = {12260-12268},
900 Publisher = {AMERICAN PHYSICAL SOC},
901 Subject-Category = {Physics, Condensed Matter},
902 Times-Cited = {11},
903 Title = {CONTRIBUTION OF THERMAL-CONDUCTIVITY TO THE CRYSTAL-REGROWTH VELOCITY OF EMBEDDED-ATOM-METHOD-MODELED METALS AND METAL-ALLOYS},
904 Type = {Article},
905 Unique-Id = {ISI:A1992HX37800010},
906 Volume = {45},
907 Year = {1992}}
908
909 @article{Bedrov:2000,
910 Abstract = {We have applied a new nonequilibrium molecular
911 dynamics (NEMD) method {[}F. Muller-Plathe,
912 J. Chem. Phys. 106, 6082 (1997)] previously applied
913 to monatomic Lennard-Jones fluids in the
914 determination of the thermal conductivity of
915 molecular fluids. The method was modified in order
916 to be applicable to systems with holonomic
917 constraints. Because the method involves imposing a
918 known heat flux it is particularly attractive for
919 systems involving long-range and many-body
920 interactions where calculation of the microscopic
921 heat flux is difficult. The predicted thermal
922 conductivities of liquid n-butane and water using
923 the imposed-flux NEMD method were found to be in a
924 good agreement with previous simulations and
925 experiment. (C) 2000 American Institute of
926 Physics. {[}S0021-9606(00)50841-1].},
927 Address = {2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA},
928 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.},
929 Author = {Bedrov, D and Smith, GD},
930 Date-Added = {2009-11-05 18:21:18 -0500},
931 Date-Modified = {2010-04-14 11:50:48 -0400},
932 Doc-Delivery-Number = {369BF},
933 Issn = {0021-9606},
934 Journal = {J. Chem. Phys.},
935 Journal-Iso = {J. Chem. Phys.},
936 Keywords-Plus = {EFFECTIVE PAIR POTENTIALS; TRANSPORT-PROPERTIES; CANONICAL ENSEMBLE; NORMAL-BUTANE; ALGORITHMS; SHAKE; WATER},
937 Language = {English},
938 Month = {NOV 8},
939 Number = {18},
940 Number-Of-Cited-References = {26},
941 Pages = {8080-8084},
942 Publisher = {AMER INST PHYSICS},
943 Subject-Category = {Physics, Atomic, Molecular \& Chemical},
944 Times-Cited = {23},
945 Title = {Thermal conductivity of molecular fluids from molecular dynamics simulations: Application of a new imposed-flux method},
946 Type = {Article},
947 Unique-Id = {ISI:000090151400044},
948 Volume = {113},
949 Year = {2000}}
950
951 @article{ISI:000231042800044,
952 Abstract = {The reverse nonequilibrium molecular dynamics
953 method for thermal conductivities is adapted to the
954 investigation of molecular fluids. The method
955 generates a heat flux through the system by suitably
956 exchanging velocities of particles located in
957 different regions. From the resulting temperature
958 gradient, the thermal conductivity is then
959 calculated. Different variants of the algorithm and
960 their combinations with other system parameters are
961 tested: exchange of atomic velocities versus
962 exchange of molecular center-of-mass velocities,
963 different exchange frequencies, molecular models
964 with bond constraints versus models with flexible
965 bonds, united-atom versus all-atom models, and
966 presence versus absence of a thermostat. To help
967 establish the range of applicability, the algorithm
968 is tested on different models of benzene,
969 cyclohexane, water, and n-hexane. We find that the
970 algorithm is robust and that the calculated thermal
971 conductivities are insensitive to variations in its
972 control parameters. The force field, in contrast,
973 has a major influence on the value of the thermal
974 conductivity. While calculated and experimental
975 thermal conductivities fall into the same order of
976 magnitude, in most cases the calculated values are
977 systematically larger. United-atom force fields seem
978 to do better than all-atom force fields, possibly
979 because they remove high-frequency degrees of
980 freedom from the simulation, which, in nature, are
981 quantum-mechanical oscillators in their ground state
982 and do not contribute to heat conduction.},
983 Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
984 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.},
985 Author = {Zhang, MM and Lussetti, E and de Souza, LES and M\"{u}ller-Plathe, F},
986 Date-Added = {2009-11-05 18:17:33 -0500},
987 Date-Modified = {2009-11-05 18:17:33 -0500},
988 Doc-Delivery-Number = {952YQ},
989 Doi = {10.1021/jp0512255},
990 Issn = {1520-6106},
991 Journal = {J. Phys. Chem. B},
992 Journal-Iso = {J. Phys. Chem. B},
993 Keywords-Plus = {LENNARD-JONES LIQUIDS; TRANSPORT-COEFFICIENTS; SWOLLEN POLYMERS; SHEAR VISCOSITY; MODEL SYSTEMS; SIMULATION; BENZENE; FLUIDS; POTENTIALS; DIFFUSION},
994 Language = {English},
995 Month = {AUG 11},
996 Number = {31},
997 Number-Of-Cited-References = {42},
998 Pages = {15060-15067},
999 Publisher = {AMER CHEMICAL SOC},
1000 Subject-Category = {Chemistry, Physical},
1001 Times-Cited = {17},
1002 Title = {Thermal conductivities of molecular liquids by reverse nonequilibrium molecular dynamics},
1003 Type = {Article},
1004 Unique-Id = {ISI:000231042800044},
1005 Volume = {109},
1006 Year = {2005},
1007 Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0512255%7D}}
1008
1009 @article{ISI:A1997YC32200056,
1010 Abstract = {Equilibrium molecular dynamics simulations have
1011 been carried out in the microcanonical ensemble at
1012 300 and 255 K on the extended simple point charge
1013 (SPC/E) model of water {[}Berendsen et al.,
1014 J. Phys. Chem. 91, 6269 (1987)]. In addition to a
1015 number of static and dynamic properties, thermal
1016 conductivity lambda has been calculated via
1017 Green-Kubo integration of the heat current time
1018 correlation functions (CF's) in the atomic and
1019 molecular formalism, at wave number k=0. The
1020 calculated values (0.67 +/- 0.04 W/mK at 300 K and
1021 0.52 +/- 0.03 W/mK at 255 K) are in good agreement
1022 with the experimental data (0.61 W/mK at 300 K and
1023 0.49 W/mK at 255 K). A negative long-time tail of
1024 the heat current CF, more apparent at 255 K, is
1025 responsible for the anomalous decrease of lambda
1026 with temperature. An analysis of the dynamical modes
1027 contributing to lambda has shown that its value is
1028 due to two low-frequency exponential-like modes, a
1029 faster collisional mode, with positive contribution,
1030 and a slower one, which determines the negative
1031 long-time tail. A comparison of the molecular and
1032 atomic spectra of the heat current CF has suggested
1033 that higher-frequency modes should not contribute to
1034 lambda in this temperature range. Generalized
1035 thermal diffusivity D-T(k) decreases as a function
1036 of k, after an initial minor increase at k =
1037 k(min). The k dependence of the generalized
1038 thermodynamic properties has been calculated in the
1039 atomic and molecular formalisms. The observed
1040 differences have been traced back to intramolecular
1041 or intermolecular rotational effects and related to
1042 the partial structure functions. Finally, from the
1043 results we calculated it appears that the SPC/E
1044 model gives results in better agreement with
1045 experimental data than the transferable
1046 intermolecular potential with four points TIP4P
1047 water model {[}Jorgensen et al., J. Chem. Phys. 79,
1048 926 (1983)], with a larger improvement for, e.g.,
1049 diffusion, viscosities, and dielectric properties
1050 and a smaller one for thermal conductivity. The
1051 SPC/E model shares, to a smaller extent, the
1052 insufficient slowing down of dynamics at low
1053 temperature already found for the TIP4P water
1054 model.},
1055 Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA},
1056 Affiliation = {UNIV PISA,DIPARTIMENTO CHIM \& CHIM IND,I-56126 PISA,ITALY. CNR,IST FIS ATOM \& MOL,I-56127 PISA,ITALY.},
1057 Author = {Bertolini, D and Tani, A},
1058 Date-Added = {2009-10-30 15:41:21 -0400},
1059 Date-Modified = {2009-10-30 15:41:21 -0400},
1060 Doc-Delivery-Number = {YC322},
1061 Issn = {1063-651X},
1062 Journal = {Phys. Rev. E},
1063 Journal-Iso = {Phys. Rev. E},
1064 Keywords-Plus = {TIME-CORRELATION-FUNCTIONS; LENNARD-JONES LIQUID; TRANSPORT-PROPERTIES; SUPERCOOLED WATER; DENSITY; SIMULATIONS; RELAXATION; VELOCITY; ELECTRON; FLUIDS},
1065 Language = {English},
1066 Month = {OCT},
1067 Number = {4},
1068 Number-Of-Cited-References = {35},
1069 Pages = {4135-4151},
1070 Publisher = {AMERICAN PHYSICAL SOC},
1071 Subject-Category = {Physics, Fluids \& Plasmas; Physics, Mathematical},
1072 Times-Cited = {18},
1073 Title = {Thermal conductivity of water: Molecular dynamics and generalized hydrodynamics results},
1074 Type = {Article},
1075 Unique-Id = {ISI:A1997YC32200056},
1076 Volume = {56},
1077 Year = {1997}}
1078
1079 @article{Meineke:2005gd,
1080 Abstract = {OOPSE is a new molecular dynamics simulation program
1081 that is capable of efficiently integrating equations
1082 of motion for atom types with orientational degrees
1083 of freedom (e.g. #sticky# atoms and point
1084 dipoles). Transition metals can also be simulated
1085 using the embedded atom method (EAM) potential
1086 included in the code. Parallel simulations are
1087 carried out using the force-based decomposition
1088 method. Simulations are specified using a very
1089 simple C-based meta-data language. A number of
1090 advanced integrators are included, and the basic
1091 integrator for orientational dynamics provides
1092 substantial improvements over older quaternion-based
1093 schemes.},
1094 Address = {111 RIVER ST, HOBOKEN, NJ 07030 USA},
1095 Author = {Meineke, M. A. and Vardeman, C. F. and Lin, T and Fennell, CJ and Gezelter, J. D.},
1096 Date-Added = {2009-10-01 18:43:03 -0400},
1097 Date-Modified = {2010-04-13 09:11:16 -0400},
1098 Doi = {DOI 10.1002/jcc.20161},
1099 Isi = {000226558200006},
1100 Isi-Recid = {142688207},
1101 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},
1102 Journal = {J. Comp. Chem.},
1103 Keywords = {OOPSE; molecular dynamics},
1104 Month = feb,
1105 Number = {3},
1106 Pages = {252-271},
1107 Publisher = {JOHN WILEY \& SONS INC},
1108 Times-Cited = {9},
1109 Title = {OOPSE: An object-oriented parallel simulation engine for molecular dynamics},
1110 Volume = {26},
1111 Year = {2005},
1112 Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000226558200006},
1113 Bdsk-Url-2 = {http://dx.doi.org/10.1002/jcc.20161}}
1114
1115 @article{ISI:000080382700030,
1116 Abstract = {A nonequilibrium method for calculating the shear
1117 viscosity is presented. It reverses the
1118 cause-and-effect picture customarily used in
1119 nonequilibrium molecular dynamics: the effect, the
1120 momentum flux or stress, is imposed, whereas the
1121 cause, the velocity gradient or shear rate, is
1122 obtained from the simulation. It differs from other
1123 Norton-ensemble methods by the way in which the
1124 steady-state momentum flux is maintained. This
1125 method involves a simple exchange of particle
1126 momenta, which is easy to implement. Moreover, it
1127 can be made to conserve the total energy as well as
1128 the total linear momentum, so no coupling to an
1129 external temperature bath is needed. The resulting
1130 raw data, the velocity profile, is a robust and
1131 rapidly converging property. The method is tested on
1132 the Lennard-Jones fluid near its triple point. It
1133 yields a viscosity of 3.2-3.3, in Lennard-Jones
1134 reduced units, in agreement with literature
1135 results. {[}S1063-651X(99)03105-0].},
1136 Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA},
1137 Affiliation = {Muller-Plathe, F (Reprint Author), Max Planck Inst Polymerforsch, Ackermannweg 10, D-55128 Mainz, Germany. Max Planck Inst Polymerforsch, D-55128 Mainz, Germany.},
1138 Author = {M\"{u}ller-Plathe, F},
1139 Date-Added = {2009-10-01 14:07:30 -0400},
1140 Date-Modified = {2009-10-01 14:07:30 -0400},
1141 Doc-Delivery-Number = {197TX},
1142 Issn = {1063-651X},
1143 Journal = {Phys. Rev. E},
1144 Journal-Iso = {Phys. Rev. E},
1145 Language = {English},
1146 Month = {MAY},
1147 Number = {5, Part A},
1148 Number-Of-Cited-References = {17},
1149 Pages = {4894-4898},
1150 Publisher = {AMERICAN PHYSICAL SOC},
1151 Subject-Category = {Physics, Fluids \& Plasmas; Physics, Mathematical},
1152 Times-Cited = {57},
1153 Title = {Reversing the perturbation in nonequilibrium molecular dynamics: An easy way to calculate the shear viscosity of fluids},
1154 Type = {Article},
1155 Unique-Id = {ISI:000080382700030},
1156 Volume = {59},
1157 Year = {1999}}
1158
1159 @article{Maginn:2007,
1160 Abstract = {Atomistic simulations are conducted to examine the
1161 dependence of the viscosity of
1162 1-ethyl-3-methylimidazolium
1163 bis(trifluoromethanesulfonyl)imide on temperature
1164 and water content. A nonequilibrium molecular
1165 dynamics procedure is utilized along with an
1166 established fixed charge force field. It is found
1167 that the simulations quantitatively capture the
1168 temperature dependence of the viscosity as well as
1169 the drop in viscosity that occurs with increasing
1170 water content. Using mixture viscosity models, we
1171 show that the relative drop in viscosity with water
1172 content is actually less than that that would be
1173 predicted for an ideal system. This finding is at
1174 odds with the popular notion that small amounts of
1175 water cause an unusually large drop in the viscosity
1176 of ionic liquids. The simulations suggest that, due
1177 to preferential association of water with anions and
1178 the formation of water clusters, the excess molar
1179 volume is negative. This means that dissolved water
1180 is actually less effective at lowering the viscosity
1181 of these mixtures when compared to a solute obeying
1182 ideal mixing behavior. The use of a nonequilibrium
1183 simulation technique enables diffusive behavior to
1184 be observed on the time scale of the simulations,
1185 and standard equilibrium molecular dynamics resulted
1186 in sub-diffusive behavior even over 2 ns of
1187 simulation time.},
1188 Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
1189 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.},
1190 Author = {Kelkar, Manish S. and Maginn, Edward J.},
1191 Author-Email = {ed@nd.edu},
1192 Date-Added = {2009-09-29 17:07:17 -0400},
1193 Date-Modified = {2010-04-14 12:51:02 -0400},
1194 Doc-Delivery-Number = {163VA},
1195 Doi = {10.1021/jp0686893},
1196 Issn = {1520-6106},
1197 Journal = {J. Phys. Chem. B},
1198 Journal-Iso = {J. Phys. Chem. B},
1199 Keywords-Plus = {MOLECULAR-DYNAMICS SIMULATION; MOMENTUM IMPULSE RELAXATION; FORCE-FIELD; TRANSPORT-PROPERTIES; PHYSICAL-PROPERTIES; SIMPLE FLUID; CHLORIDE; MODEL; SALTS; ARCHITECTURE},
1200 Language = {English},
1201 Month = {MAY 10},
1202 Number = {18},
1203 Number-Of-Cited-References = {57},
1204 Pages = {4867-4876},
1205 Publisher = {AMER CHEMICAL SOC},
1206 Subject-Category = {Chemistry, Physical},
1207 Times-Cited = {35},
1208 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},
1209 Type = {Article},
1210 Unique-Id = {ISI:000246190100032},
1211 Volume = {111},
1212 Year = {2007},
1213 Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0686893%7D},
1214 Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0686893}}
1215
1216 @article{MullerPlathe:1997xw,
1217 Abstract = {A nonequilibrium molecular dynamics method for
1218 calculating the thermal conductivity is
1219 presented. It reverses the usual cause and effect
1220 picture. The ''effect,'' the heat flux, is imposed
1221 on the system and the ''cause,'' the temperature
1222 gradient is obtained from the simulation. Besides
1223 being very simple to implement, the scheme offers
1224 several advantages such as compatibility with
1225 periodic boundary conditions, conservation of total
1226 energy and total linear momentum, and the sampling
1227 of a rapidly converging quantity (temperature
1228 gradient) rather than a slowly converging one (heat
1229 flux). The scheme is tested on the Lennard-Jones
1230 fluid. (C) 1997 American Institute of Physics.},
1231 Address = {WOODBURY},
1232 Author = {M\"{u}ller-Plathe, F.},
1233 Cited-Reference-Count = {13},
1234 Date = {APR 8},
1235 Date-Added = {2009-09-21 16:51:21 -0400},
1236 Date-Modified = {2009-09-21 16:51:21 -0400},
1237 Document-Type = {Article},
1238 Isi = {ISI:A1997WR62000032},
1239 Isi-Document-Delivery-Number = {WR620},
1240 Iso-Source-Abbreviation = {J. Chem. Phys.},
1241 Issn = {0021-9606},
1242 Journal = {J. Chem. Phys.},
1243 Language = {English},
1244 Month = {Apr},
1245 Number = {14},
1246 Page-Count = {4},
1247 Pages = {6082--6085},
1248 Publication-Type = {J},
1249 Publisher = {AMER INST PHYSICS},
1250 Publisher-Address = {CIRCULATION FULFILLMENT DIV, 500 SUNNYSIDE BLVD, WOODBURY, NY 11797-2999},
1251 Reprint-Address = {MullerPlathe, F, MAX PLANCK INST POLYMER RES, D-55128 MAINZ, GERMANY.},
1252 Source = {J CHEM PHYS},
1253 Subject-Category = {Physics, Atomic, Molecular & Chemical},
1254 Times-Cited = {106},
1255 Title = {A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity},
1256 Volume = {106},
1257 Year = {1997}}
1258
1259 @article{Muller-Plathe:1999ek,
1260 Abstract = {A novel non-equilibrium method for calculating
1261 transport coefficients is presented. It reverses the
1262 experimental cause-and-effect picture, e.g. for the
1263 calculation of viscosities: the effect, the momentum
1264 flux or stress, is imposed, whereas the cause, the
1265 velocity gradient or shear rates, is obtained from
1266 the simulation. It differs from other
1267 Norton-ensemble methods by the way, in which the
1268 steady-state fluxes are maintained. This method
1269 involves a simple exchange of particle momenta,
1270 which is easy to implement and to analyse. Moreover,
1271 it can be made to conserve the total energy as well
1272 as the total linear momentum, so no thermostatting
1273 is needed. The resulting raw data are robust and
1274 rapidly converging. The method is tested on the
1275 calculation of the shear viscosity, the thermal
1276 conductivity and the Soret coefficient (thermal
1277 diffusion) for the Lennard-Jones (LJ) fluid near its
1278 triple point. Possible applications to other
1279 transport coefficients and more complicated systems
1280 are discussed. (C) 1999 Elsevier Science Ltd. All
1281 rights reserved.},
1282 Address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND},
1283 Author = {M\"{u}ller-Plathe, F and Reith, D},
1284 Date-Added = {2009-09-21 16:47:07 -0400},
1285 Date-Modified = {2009-09-21 16:47:07 -0400},
1286 Isi = {000082266500004},
1287 Isi-Recid = {111564960},
1288 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},
1289 Journal = {Computational and Theoretical Polymer Science},
1290 Keywords = {viscosity; Ludwig-Soret effect; thermal conductivity; Onsager coefficents; non-equilibrium molecular dynamics},
1291 Number = {3-4},
1292 Pages = {203-209},
1293 Publisher = {ELSEVIER SCI LTD},
1294 Times-Cited = {15},
1295 Title = {Cause and effect reversed in non-equilibrium molecular dynamics: an easy route to transport coefficients},
1296 Volume = {9},
1297 Year = {1999},
1298 Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000082266500004}}
1299
1300 @article{Viscardy:2007lq,
1301 Abstract = {The thermal conductivity is calculated with the
1302 Helfand-moment method in the Lennard-Jones fluid
1303 near the triple point. The Helfand moment of thermal
1304 conductivity is here derived for molecular dynamics
1305 with periodic boundary conditions. Thermal
1306 conductivity is given by a generalized Einstein
1307 relation with this Helfand moment. The authors
1308 compute thermal conductivity by this new method and
1309 compare it with their own values obtained by the
1310 standard Green-Kubo method. The agreement is
1311 excellent. (C) 2007 American Institute of Physics.},
1312 Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
1313 Author = {Viscardy, S. and Servantie, J. and Gaspard, P.},
1314 Date-Added = {2009-09-21 16:37:20 -0400},
1315 Date-Modified = {2010-07-19 16:18:44 -0400},
1316 Doi = {DOI 10.1063/1.2724821},
1317 Isi = {000246453900035},
1318 Isi-Recid = {156192451},
1319 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},
1320 Journal = {J. Chem. Phys.},
1321 Month = may,
1322 Number = {18},
1323 Pages = {184513},
1324 Publisher = {AMER INST PHYSICS},
1325 Times-Cited = {3},
1326 Title = {Transport and Helfand moments in the Lennard-Jones fluid. II. Thermal conductivity},
1327 Volume = {126},
1328 Year = {2007},
1329 Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000246453900035},
1330 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2724821}}
1331
1332 @article{Viscardy:2007bh,
1333 Abstract = {The authors propose a new method, the Helfand-moment
1334 method, to compute the shear viscosity by
1335 equilibrium molecular dynamics in periodic
1336 systems. In this method, the shear viscosity is
1337 written as an Einstein-type relation in terms of the
1338 variance of the so-called Helfand moment. This
1339 quantity is modified in order to satisfy systems
1340 with periodic boundary conditions usually considered
1341 in molecular dynamics. They calculate the shear
1342 viscosity in the Lennard-Jones fluid near the triple
1343 point thanks to this new technique. They show that
1344 the results of the Helfand-moment method are in
1345 excellent agreement with the results of the standard
1346 Green-Kubo method. (C) 2007 American Institute of
1347 Physics.},
1348 Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
1349 Author = {Viscardy, S. and Servantie, J. and Gaspard, P.},
1350 Date-Added = {2009-09-21 16:37:19 -0400},
1351 Date-Modified = {2010-07-19 16:19:03 -0400},
1352 Doi = {DOI 10.1063/1.2724820},
1353 Isi = {000246453900034},
1354 Isi-Recid = {156192449},
1355 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},
1356 Journal = {J. Chem. Phys.},
1357 Month = may,
1358 Number = {18},
1359 Pages = {184512},
1360 Publisher = {AMER INST PHYSICS},
1361 Times-Cited = {1},
1362 Title = {Transport and Helfand moments in the Lennard-Jones fluid. I. Shear viscosity},
1363 Volume = {126},
1364 Year = {2007},
1365 Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000246453900034},
1366 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2724820}}
1367
1368 @inproceedings{384119,
1369 Address = {New York, NY, USA},
1370 Author = {Fortune, Steven},
1371 Booktitle = {ISSAC '01: Proceedings of the 2001 international symposium on Symbolic and algebraic computation},
1372 Doi = {http://doi.acm.org/10.1145/384101.384119},
1373 Isbn = {1-58113-417-7},
1374 Location = {London, Ontario, Canada},
1375 Pages = {121--128},
1376 Publisher = {ACM},
1377 Title = {Polynomial root finding using iterated Eigenvalue computation},
1378 Year = {2001},
1379 Bdsk-Url-1 = {http://doi.acm.org/10.1145/384101.384119}}