ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/nivsRnemd/nivsRnemd.bib
Revision: 3632
Committed: Thu Aug 12 15:39:32 2010 UTC (14 years, 11 months ago) by gezelter
File size: 82038 byte(s)
Log Message: 
more edits

File Contents

# Content
1 %% This BibTeX bibliography file was created using BibDesk.
2 %% http://bibdesk.sourceforge.net/
3
4
5 %% Created for Dan Gezelter at 2010-08-12 11:38:39 -0400
6
7
8 %% Saved with string encoding Unicode (UTF-8)
9
10
11
12 @article{plech:195423,
13 Author = {A. Plech and V. Kotaidis and S. Gresillon and C. Dahmen and G. von Plessen},
14 Date-Added = {2010-08-12 11:34:55 -0400},
15 Date-Modified = {2010-08-12 11:34:55 -0400},
16 Eid = {195423},
17 Journal = {Physical Review B (Condensed Matter and Materials Physics)},
18 Keywords = {gold; laser materials processing; melting; nanoparticles; time resolved spectra; X-ray scattering; lattice dynamics; high-speed optical techniques; cooling; thermal resistance; thermal conductivity; long-range order},
19 Local-Url = {file://localhost/Users/charles/Documents/Papers/PhysRevB_70_195423.pdf},
20 Number = {19},
21 Numpages = {7},
22 Pages = {195423},
23 Publisher = {APS},
24 Title = {Laser-induced heating and melting of gold nanoparticles studied by time-resolved x-ray scattering},
25 Url = {http://link.aps.org/abstract/PRB/v70/e195423},
26 Volume = {70},
27 Year = {2004},
28 Bdsk-Url-1 = {http://link.aps.org/abstract/PRB/v70/e195423}}
29
30 @article{Wilson:2002uq,
31 Abstract = {We investigate suspensions of 3-10 nm diameter Au, Pt, and AuPd nanoparticles as probes of thermal transport in fluids and determine approximate values for the thermal conductance G of the particle/fluid interfaces. Subpicosecond lambda=770 nm optical pulses from a Ti:sapphire mode-locked laser are used to heat the particles and interrogate the decay of their temperature through time-resolved changes in optical absorption. The thermal decay of alkanethiol-terminated Au nanoparticles in toluene is partially obscured by other effects; we set a lower limit G>20 MW m(-2)K(-1). The thermal decay of citrate-stabilized Pt nanoparticles in water gives Gapproximate to130 MW m(-2) K-1. AuPd alloy nanoparticles in toluene and stabilized by alkanethiol termination give Gapproximate to5 MW m(-2) K-1. The measured G are within a factor of 2 of theoretical estimates based on the diffuse-mismatch model.},
32 Author = {Wilson, OM and Hu, XY and Cahill, DG and Braun, PV},
33 Date-Added = {2010-08-12 11:31:02 -0400},
34 Date-Modified = {2010-08-12 11:31:02 -0400},
35 Doi = {ARTN 224301},
36 Journal = {Phys. Rev. B},
37 Local-Url = {file://localhost/Users/charles/Documents/Papers/e2243010.pdf},
38 Title = {Colloidal metal particles as probes of nanoscale thermal transport in fluids},
39 Volume = {66},
40 Year = {2002},
41 Bdsk-Url-1 = {http://dx.doi.org/224301}}
42
43 @article{RevModPhys.61.605,
44 Author = {Swartz, E. T. and Pohl, R. O.},
45 Date-Added = {2010-08-06 17:03:01 -0400},
46 Date-Modified = {2010-08-06 17:03:01 -0400},
47 Doi = {10.1103/RevModPhys.61.605},
48 Journal = {Rev. Mod. Phys.},
49 Month = {Jul},
50 Number = {3},
51 Numpages = {63},
52 Pages = {605--668},
53 Publisher = {American Physical Society},
54 Title = {Thermal boundary resistance},
55 Volume = {61},
56 Year = {1989},
57 Bdsk-Url-1 = {http://dx.doi.org/10.1103/RevModPhys.61.605}}
58
59 @article{cahill:793,
60 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},
61 Date-Added = {2010-08-06 17:02:22 -0400},
62 Date-Modified = {2010-08-06 17:02:22 -0400},
63 Doi = {10.1063/1.1524305},
64 Journal = {Journal of Applied Physics},
65 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},
66 Number = {2},
67 Pages = {793-818},
68 Publisher = {AIP},
69 Title = {Nanoscale thermal transport},
70 Url = {http://link.aip.org/link/?JAP/93/793/1},
71 Volume = {93},
72 Year = {2003},
73 Bdsk-Url-1 = {http://link.aip.org/link/?JAP/93/793/1},
74 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1524305}}
75
76 @inbook{Hoffman:2001sf,
77 Address = {New York},
78 Annote = {LDR 01107cam 2200253 a 4500
79 001 12358442
80 005 20070910074423.0
81 008 010326s2001 nyua b 001 0 eng
82 906 $a7$bcbc$corignew$d1$eocip$f20$gy-gencatlg
83 925 0 $aacquire$b2 shelf copies$xpolicy default
84 955 $ato ASCD pc23 03-26-01; jp20 03-27-01 to subj; jp99 to SL 03-27-01; jp85 to Dewey 03-27-01; aa01 03-28-01$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
85 010 $a 2001028633
86 020 $a0824704436 (acid-free paper)
87 040 $aDLC$cDLC$dDLC
88 050 00 $aQA297$b.H588 2001
89 082 00 $a519.4$221
90 100 1 $aHoffman, Joe D.,$d1934-
91 245 10 $aNumerical methods for engineers and scientists /$cJoe D. Hoffman.
92 250 $a2nd ed., rev. and expanded.
93 260 $aNew York :$bMarcel Dekker,$cc2001.
94 300 $axi, 823 p. :$bill. ;$c26 cm.
95 504 $aIncludes bibliographical references (p. 775-777) and index.
96 650 0 $aNumerical analysis.
97 856 42 $3Publisher description$uhttp://www.loc.gov/catdir/enhancements/fy0743/2001028633-d.html
98 },
99 Author = {Hoffman, Joe D.},
100 Call-Number = {QA297},
101 Date-Added = {2010-07-15 16:32:02 -0400},
102 Date-Modified = {2010-07-19 16:49:37 -0400},
103 Dewey-Call-Number = {519.4},
104 Edition = {2nd ed., rev. and expanded},
105 Genre = {Numerical analysis},
106 Isbn = {0824704436 (acid-free paper)},
107 Library-Id = {2001028633},
108 Pages = {157},
109 Publisher = {Marcel Dekker},
110 Title = {Numerical methods for engineers and scientists},
111 Url = {http://www.loc.gov/catdir/enhancements/fy0743/2001028633-d.html},
112 Year = {2001},
113 Bdsk-Url-1 = {http://www.loc.gov/catdir/enhancements/fy0743/2001028633-d.html}}
114
115 @article{Vardeman:2008fk,
116 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.},
117 Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
118 Author = {{Vardeman II}, Charles F. and Gezelter, J. Daniel},
119 Date-Added = {2010-07-13 11:48:22 -0400},
120 Date-Modified = {2010-07-19 16:20:01 -0400},
121 Doi = {DOI 10.1021/jp710063g},
122 Isi = {000253512400021},
123 Isi-Recid = {160903603},
124 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},
125 Journal = {Journal of Physical Chemistry C},
126 Month = mar,
127 Number = {9},
128 Pages = {3283-3293},
129 Publisher = {AMER CHEMICAL SOC},
130 Times-Cited = {0},
131 Title = {Simulations of laser-induced glass formation in Ag-Cu nanoparticles},
132 Volume = {112},
133 Year = {2008},
134 Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000253512400021}}
135
136 @article{PhysRevB.59.3527,
137 Author = {Qi, Yue and \c{C}a\v{g}in, Tahir and Kimura, Yoshitaka and {Goddard III}, William A.},
138 Date-Added = {2010-07-13 11:44:08 -0400},
139 Date-Modified = {2010-07-13 11:44:08 -0400},
140 Doi = {10.1103/PhysRevB.59.3527},
141 Journal = {Phys. Rev. B},
142 Local-Url = {file://localhost/Users/charles/Documents/Papers/Qi/1999.pdf},
143 Month = {Feb},
144 Number = {5},
145 Numpages = {6},
146 Pages = {3527-3533},
147 Publisher = {American Physical Society},
148 Title = {Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals:\quad{}{C}u-{A}g and {C}u-{N}i},
149 Volume = {59},
150 Year = {1999},
151 Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.59.3527}}
152
153 @article{Medasani:2007uq,
154 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.},
155 Author = {Medasani, Bharat and Park, Young Ho and Vasiliev, Igor},
156 Date-Added = {2010-07-13 11:43:15 -0400},
157 Date-Modified = {2010-07-13 11:43:15 -0400},
158 Doi = {ARTN 235436},
159 Journal = {Phys. Rev. B},
160 Local-Url = {file://localhost/Users/charles/Documents/Papers/PhysRevB_75_235436.pdf},
161 Title = {Theoretical study of the surface energy, stress, and lattice contraction of silver nanoparticles},
162 Volume = {75},
163 Year = {2007},
164 Bdsk-Url-1 = {http://dx.doi.org/235436}}
165
166 @article{Wang:2005qy,
167 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.},
168 Author = {Wang, GF and Van Hove, MA and Ross, PN and Baskes, MI},
169 Date-Added = {2010-07-13 11:42:50 -0400},
170 Date-Modified = {2010-07-13 11:42:50 -0400},
171 Doi = {DOI 10.1021/jp050116n},
172 Journal = {J. Phys. Chem. B},
173 Pages = {11683-11692},
174 Title = {Surface structures of cubo-octahedral Pt-Mo catalyst nanoparticles from Monte Carlo simulations},
175 Volume = {109},
176 Year = {2005},
177 Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp050116n}}
178
179 @article{Chui:2003fk,
180 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.},
181 Author = {Chui, YH and Chan, KY},
182 Date-Added = {2010-07-13 11:42:32 -0400},
183 Date-Modified = {2010-07-13 11:42:32 -0400},
184 Doi = {DOI 10.1039/b302122j},
185 Journal = {Phys. Chem. Chem. Phys.},
186 Pages = {2869-2874},
187 Title = {Analyses of surface and core atoms in a platinum nanoparticle},
188 Volume = {5},
189 Year = {2003},
190 Bdsk-Url-1 = {http://dx.doi.org/10.1039/b302122j}}
191
192 @article{Sankaranarayanan:2005lr,
193 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.},
194 Author = {Sankaranarayanan, SKRS and Bhethanabotla, VR and Joseph, B},
195 Date-Added = {2010-07-13 11:42:13 -0400},
196 Date-Modified = {2010-07-13 11:42:13 -0400},
197 Doi = {ARTN 195415},
198 Journal = {Phys. Rev. B},
199 Title = {Molecular dynamics simulation study of the melting of Pd-Pt nanoclusters},
200 Volume = {71},
201 Year = {2005},
202 Bdsk-Url-1 = {http://dx.doi.org/195415}}
203
204 @article{Vardeman-II:2001jn,
205 Author = {C.~F. {Vardeman II} and J.~D. Gezelter},
206 Date-Added = {2010-07-13 11:41:50 -0400},
207 Date-Modified = {2010-07-13 11:41:50 -0400},
208 Journal = {J. Phys. Chem. A},
209 Local-Url = {file://localhost/Users/charles/Documents/Papers/Vardeman%20II/2001.pdf},
210 Number = {12},
211 Pages = {2568},
212 Title = {Comparing models for diffusion in supercooled liquids: The eutectic composition of the {A}g-{C}u alloy},
213 Volume = {105},
214 Year = {2001}}
215
216 @article{ShibataT._ja026764r,
217 Author = {Shibata, T. and Bunker, B.A. and Zhang, Z. and Meisel, D. and Vardeman, C.F. and Gezelter, J.D.},
218 Date-Added = {2010-07-13 11:41:36 -0400},
219 Date-Modified = {2010-07-13 11:41:36 -0400},
220 Journal = {J. Amer. Chem. Soc.},
221 Local-Url = {file://localhost/Users/charles/Documents/Papers/ja026764r.pdf},
222 Number = {40},
223 Pages = {11989-11996},
224 Title = {Size-Dependent Spontaneous Alloying of {A}u-{A}g Nanoparticles},
225 Url = {http://dx.doi.org/10.1021/ja026764r},
226 Volume = {124},
227 Year = {2002},
228 Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja026764r}}
229
230 @article{Chen90,
231 Author = {A.~P. Sutton and J. Chen},
232 Date-Added = {2010-07-13 11:40:48 -0400},
233 Date-Modified = {2010-07-13 11:40:48 -0400},
234 Journal = {Phil. Mag. Lett.},
235 Pages = {139-146},
236 Title = {Long-Range Finnis Sinclair Potentials},
237 Volume = 61,
238 Year = {1990}}
239
240 @article{PhysRevB.33.7983,
241 Author = {Foiles, S. M. and Baskes, M. I. and Daw, M. S.},
242 Date-Added = {2010-07-13 11:40:28 -0400},
243 Date-Modified = {2010-07-13 11:40:28 -0400},
244 Doi = {10.1103/PhysRevB.33.7983},
245 Journal = {Phys. Rev. B},
246 Local-Url = {file://localhost/Users/charles/Documents/Papers/p7983_1.pdf},
247 Month = {Jun},
248 Number = {12},
249 Numpages = {8},
250 Pages = {7983-7991},
251 Publisher = {American Physical Society},
252 Title = {Embedded-atom-method functions for the fcc metals {C}u, {A}g, {A}u, {N}i, {P}d, {P}t, and their alloys},
253 Volume = {33},
254 Year = {1986},
255 Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.33.7983}}
256
257 @article{hoover85,
258 Author = {W.~G. Hoover},
259 Date-Added = {2010-07-13 11:24:30 -0400},
260 Date-Modified = {2010-07-13 11:24:30 -0400},
261 Journal = pra,
262 Pages = 1695,
263 Title = {Canonical dynamics: Equilibrium phase-space distributions},
264 Volume = 31,
265 Year = 1985}
266
267 @article{melchionna93,
268 Author = {S. Melchionna and G. Ciccotti and B.~L. Holian},
269 Date-Added = {2010-07-13 11:22:17 -0400},
270 Date-Modified = {2010-07-13 11:22:17 -0400},
271 Journal = {Mol. Phys.},
272 Pages = {533-544},
273 Title = {Hoover {\sc npt} dynamics for systems varying in shape and size},
274 Volume = 78,
275 Year = 1993}
276
277 @misc{openmd,
278 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},
279 Date-Added = {2010-07-13 11:16:00 -0400},
280 Date-Modified = {2010-07-19 16:27:45 -0400},
281 Howpublished = {Available at {\tt http://openmd.net}},
282 Title = {{OpenMD}}}
283
284 @inbook{AshcroftMermin,
285 Author = {N.~David Mermin and Neil W. Ashcroft},
286 Date-Added = {2010-07-12 14:26:49 -0400},
287 Date-Modified = {2010-07-22 13:37:20 -0400},
288 Pages = {21},
289 Publisher = {Brooks Cole},
290 Title = {Solid State Physics},
291 Year = {1976}}
292
293 @book{WagnerKruse,
294 Address = {Berlin},
295 Author = {W. Wagner and A. Kruse},
296 Date-Added = {2010-07-12 14:10:29 -0400},
297 Date-Modified = {2010-07-12 14:13:44 -0400},
298 Publisher = {Springer-Verlag},
299 Title = {Properties of Water and Steam, the Industrial Standard IAPWS-IF97 for the Thermodynamic Properties and Supplementary Equations for Other Properties},
300 Year = {1998}}
301
302 @article{ISI:000266247600008,
303 Abstract = {Temperature dependence of viscosity of butyl-3-methylimidazolium
304 hexafluorophosphate is investigated by non-equilibrium molecular
305 dynamics simulations with cosine-modulated force in the temperature
306 range from 360 to 480K. It is shown that this method is able to
307 correctly predict the shear viscosity. The simulation setting and
308 choice of the force field are discussed in detail. The all-atom force
309 field exhibits a bad convergence and the shear viscosity is
310 overestimated, while the simple united atom model predicts the kinetics
311 very well. The results are compared with the equilibrium molecular
312 dynamics simulations. The relationship between the diffusion
313 coefficient and viscosity is examined by means of the hydrodynamic
314 radii calculated from the Stokes-Einstein equation and the solvation
315 properties are discussed.},
316 Address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND},
317 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.},
318 Author = {Picalek, Jan and Kolafa, Jiri},
319 Author-Email = {jiri.kolafa@vscht.cz},
320 Date-Added = {2010-04-16 13:19:12 -0400},
321 Date-Modified = {2010-04-16 13:19:12 -0400},
322 Doc-Delivery-Number = {448FD},
323 Doi = {10.1080/08927020802680703},
324 Funding-Acknowledgement = {Czech Science Foundation {[}203/07/1006]; Czech Ministry of Education {[}LC512]},
325 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).},
326 Issn = {0892-7022},
327 Journal = {Mol. Simul.},
328 Journal-Iso = {Mol. Simul.},
329 Keywords = {room temperature ionic liquids; viscosity; non-equilibrium molecular dynamics; solvation; imidazolium},
330 Keywords-Plus = {1-N-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE; PHYSICOCHEMICAL PROPERTIES; COMPUTER-SIMULATION; PHYSICAL-PROPERTIES; IMIDAZOLIUM CATION; FORCE-FIELD; AB-INITIO; TEMPERATURE; CHLORIDE; CONDUCTIVITY},
331 Language = {English},
332 Number = {8},
333 Number-Of-Cited-References = {50},
334 Pages = {685-690},
335 Publisher = {TAYLOR \& FRANCIS LTD},
336 Subject-Category = {Chemistry, Physical; Physics, Atomic, Molecular \& Chemical},
337 Times-Cited = {2},
338 Title = {Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation},
339 Type = {Article},
340 Unique-Id = {ISI:000266247600008},
341 Volume = {35},
342 Year = {2009},
343 Bdsk-Url-1 = {http://dx.doi.org/10.1080/08927020802680703%7D}}
344
345 @article{Vasquez:2004fk,
346 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.},
347 Author = {Vasquez, V. R. and Macedo, E. A. and Zabaloy, M. S.},
348 Date = {2004/11/02/},
349 Date-Added = {2010-04-16 13:18:48 -0400},
350 Date-Modified = {2010-04-16 13:18:48 -0400},
351 Day = {02},
352 Journal = {Int. J. Thermophys.},
353 M3 = {10.1007/s10765-004-7736-3},
354 Month = {11},
355 Number = {6},
356 Pages = {1799--1818},
357 Title = {Lennard-Jones Viscosities in Wide Ranges of Temperature and Density: Fast Calculations Using a Steady--State Periodic Perturbation Method},
358 Ty = {JOUR},
359 Url = {http://dx.doi.org/10.1007/s10765-004-7736-3},
360 Volume = {25},
361 Year = {2004},
362 Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10765-004-7736-3}}
363
364 @article{hess:209,
365 Author = {Berk Hess},
366 Date-Added = {2010-04-16 12:37:37 -0400},
367 Date-Modified = {2010-04-16 12:37:37 -0400},
368 Doi = {10.1063/1.1421362},
369 Journal = {J. Chem. Phys.},
370 Keywords = {viscosity; molecular dynamics method; liquid theory; shear flow},
371 Number = {1},
372 Pages = {209-217},
373 Publisher = {AIP},
374 Title = {Determining the shear viscosity of model liquids from molecular dynamics simulations},
375 Url = {http://link.aip.org/link/?JCP/116/209/1},
376 Volume = {116},
377 Year = {2002},
378 Bdsk-Url-1 = {http://link.aip.org/link/?JCP/116/209/1},
379 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1421362}}
380
381 @article{backer:154503,
382 Author = {J. A. Backer and C. P. Lowe and H. C. J. Hoefsloot and P. D. Iedema},
383 Date-Added = {2010-04-16 12:37:37 -0400},
384 Date-Modified = {2010-04-16 12:37:37 -0400},
385 Doi = {10.1063/1.1883163},
386 Eid = {154503},
387 Journal = {J. Chem. Phys.},
388 Keywords = {Poiseuille flow; flow simulation; Lennard-Jones potential; viscosity; boundary layers; computational fluid dynamics},
389 Number = {15},
390 Numpages = {6},
391 Pages = {154503},
392 Publisher = {AIP},
393 Title = {Poiseuille flow to measure the viscosity of particle model fluids},
394 Url = {http://link.aip.org/link/?JCP/122/154503/1},
395 Volume = {122},
396 Year = {2005},
397 Bdsk-Url-1 = {http://link.aip.org/link/?JCP/122/154503/1},
398 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1883163}}
399
400 @article{daivis:541,
401 Author = {Peter J. Daivis and Denis J. Evans},
402 Date-Added = {2010-04-16 12:05:36 -0400},
403 Date-Modified = {2010-04-16 12:05:36 -0400},
404 Doi = {10.1063/1.466970},
405 Journal = {J. Chem. Phys.},
406 Keywords = {SHEAR; DECANE; FLOW MODELS; VOLUME; PRESSURE; NONEQUILIBRIUM; MOLECULAR DYNAMICS CALCULATIONS; COMPARATIVE EVALUATIONS; SIMULATION; STRAIN RATE; VISCOSITY; KUBO FORMULA},
407 Number = {1},
408 Pages = {541-547},
409 Publisher = {AIP},
410 Title = {Comparison of constant pressure and constant volume nonequilibrium simulations of sheared model decane},
411 Url = {http://link.aip.org/link/?JCP/100/541/1},
412 Volume = {100},
413 Year = {1994},
414 Bdsk-Url-1 = {http://link.aip.org/link/?JCP/100/541/1},
415 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.466970}}
416
417 @article{mondello:9327,
418 Author = {Maurizio Mondello and Gary S. Grest},
419 Date-Added = {2010-04-16 12:05:36 -0400},
420 Date-Modified = {2010-04-16 12:05:36 -0400},
421 Doi = {10.1063/1.474002},
422 Journal = {J. Chem. Phys.},
423 Keywords = {organic compounds; viscosity; digital simulation; molecular dynamics method},
424 Number = {22},
425 Pages = {9327-9336},
426 Publisher = {AIP},
427 Title = {Viscosity calculations of [bold n]-alkanes by equilibrium molecular dynamics},
428 Url = {http://link.aip.org/link/?JCP/106/9327/1},
429 Volume = {106},
430 Year = {1997},
431 Bdsk-Url-1 = {http://link.aip.org/link/?JCP/106/9327/1},
432 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.474002}}
433
434 @article{ISI:A1988Q205300014,
435 Address = {ONE GUNDPOWDER SQUARE, LONDON, ENGLAND EC4A 3DE},
436 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.},
437 Author = {Vogelsang, R and Hoheisel, G and Luckas, M},
438 Date-Added = {2010-04-14 16:20:24 -0400},
439 Date-Modified = {2010-04-14 16:20:24 -0400},
440 Doc-Delivery-Number = {Q2053},
441 Issn = {0026-8976},
442 Journal = {Mol. Phys.},
443 Journal-Iso = {Mol. Phys.},
444 Language = {English},
445 Month = {AUG 20},
446 Number = {6},
447 Number-Of-Cited-References = {14},
448 Pages = {1203-1213},
449 Publisher = {TAYLOR \& FRANCIS LTD},
450 Subject-Category = {Physics, Atomic, Molecular \& Chemical},
451 Times-Cited = {12},
452 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},
453 Type = {Article},
454 Unique-Id = {ISI:A1988Q205300014},
455 Volume = {64},
456 Year = {1988}}
457
458 @article{ISI:000261835100054,
459 Abstract = {Transport properties of liquid methanol and ethanol are predicted by
460 molecular dynamics simulation. The molecular models for the alcohols
461 are rigid, nonpolarizable, and of united-atom type. They were developed
462 in preceding work using experimental vapor-liquid equilibrium data
463 only. Self- and Maxwell-Stefan diffusion coefficients as well as the
464 shear viscosity of methanol, ethanol, and their binary mixture are
465 determined using equilibrium molecular dynamics and the Green-Kubo
466 formalism. Nonequilibrium molecular dynamics is used for predicting the
467 thermal conductivity of the two pure substances. The transport
468 properties of the fluids are calculated over a wide temperature range
469 at ambient pressure and compared with experimental and simulation data
470 from the literature. Overall, a very good agreement with the experiment
471 is found. For instance, the self-diffusion coefficient and the shear
472 viscosity are predicted with average deviations of less than 8\% for
473 the pure alcohols and 12\% for the mixture. The predicted thermal
474 conductivity agrees on average within 5\% with the experimental data.
475 Additionally, some velocity and shear viscosity autocorrelation
476 functions are presented and discussed. Radial distribution functions
477 for ethanol are also presented. The predicted excess volume, excess
478 enthalpy, and the vapor-liquid equilibrium of the binary mixture
479 methanol + ethanol are assessed and agree well with experimental data.},
480 Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
481 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.},
482 Author = {Guevara-Carrion, Gabriela and Nieto-Draghi, Carlos and Vrabec, Jadran and Hasse, Hans},
483 Author-Email = {vrabec@itt.uni-stuttgart.de},
484 Date-Added = {2010-04-14 15:43:29 -0400},
485 Date-Modified = {2010-04-14 15:43:29 -0400},
486 Doc-Delivery-Number = {385SY},
487 Doi = {10.1021/jp805584d},
488 Issn = {1520-6106},
489 Journal = {J. Phys. Chem. B},
490 Journal-Iso = {J. Phys. Chem. B},
491 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},
492 Language = {English},
493 Month = {DEC 25},
494 Number = {51},
495 Number-Of-Cited-References = {86},
496 Pages = {16664-16674},
497 Publisher = {AMER CHEMICAL SOC},
498 Subject-Category = {Chemistry, Physical},
499 Times-Cited = {5},
500 Title = {Prediction of Transport Properties by Molecular Simulation: Methanol and Ethanol and Their Mixture},
501 Type = {Article},
502 Unique-Id = {ISI:000261835100054},
503 Volume = {112},
504 Year = {2008},
505 Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp805584d%7D}}
506
507 @article{ISI:000258460400020,
508 Abstract = {Nonequilibrium molecular dynamics simulations with the nonpolarizable
509 SPC/E (Berendsen et al., J. Phys. Chem. 1987, 91, 6269) and the
510 polarizable COS/G2 (Yu and van Gunsteren, J. Chem. Phys. 2004, 121,
511 9549) force fields have been employed to calculate the thermal
512 conductivity and other associated properties of methane hydrate over a
513 temperature range from 30 to 260 K. The calculated results are compared
514 to experimental data over this same range. The values of the thermal
515 conductivity calculated with the COS/G2 model are closer to the
516 experimental values than are those calculated with the nonpolarizable
517 SPC/E model. The calculations match the temperature trend in the
518 experimental data at temperatures below 50 K; however, they exhibit a
519 slight decrease in thermal conductivity at higher temperatures in
520 comparison to an opposite trend in the experimental data. The
521 calculated thermal conductivity values are found to be relatively
522 insensitive to the occupancy of the cages except at low (T <= 50 K)
523 temperatures, which indicates that the differences between the two
524 lattice structures may have a more dominant role than generally thought
525 in explaining the low thermal conductivity of methane hydrate compared
526 to ice Ih. The introduction of defects into the water lattice is found
527 to cause a reduction in the thermal conductivity but to have a
528 negligible impact on its temperature dependence.},
529 Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
530 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.},
531 Author = {Jiang, Hao and Myshakin, Evgeniy M. and Jordan, Kenneth D. and Warzinski, Robert P.},
532 Date-Added = {2010-04-14 15:38:14 -0400},
533 Date-Modified = {2010-04-14 15:38:14 -0400},
534 Doc-Delivery-Number = {337UG},
535 Doi = {10.1021/jp802942v},
536 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]},
537 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.},
538 Issn = {1520-6106},
539 Journal = {J. Phys. Chem. B},
540 Journal-Iso = {J. Phys. Chem. B},
541 Keywords-Plus = {LIQUID WATER; CLATHRATE HYDRATE; HEAT-CAPACITY; FORCE-FIELDS; ICE; ANHARMONICITY; SUMMATION; MODELS; SILICA},
542 Language = {English},
543 Month = {AUG 21},
544 Number = {33},
545 Number-Of-Cited-References = {51},
546 Pages = {10207-10216},
547 Publisher = {AMER CHEMICAL SOC},
548 Subject-Category = {Chemistry, Physical},
549 Times-Cited = {8},
550 Title = {Molecular dynamics Simulations of the thermal conductivity of methane hydrate},
551 Type = {Article},
552 Unique-Id = {ISI:000258460400020},
553 Volume = {112},
554 Year = {2008},
555 Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp802942v%7D}}
556
557 @article{ISI:000184808400018,
558 Abstract = {A new non-equilibrium molecular dynamics algorithm is presented based
559 on the original work of Willer-Plathe, (1997, J. chem. Phys., 106,
560 6082), for the non-equilibrium simulation of heat transport maintaining
561 fixed the total momentum as well as the total energy of the system. The
562 presented scheme preserves these properties but, unlike the original
563 algorithm, is able to deal with multicomponent systems, that is with
564 particles of different mass independently of their relative
565 concentration. The main idea behind the new procedure is to consider an
566 exchange of momentum and energy between the particles in the hot and
567 cold regions, to maintain the non-equilibrium conditions, as if they
568 undergo a hypothetical elastic collision. The new algorithm can also be
569 employed in multicomponent systems for molecular fluids and in a wide
570 range of thermodynamic conditions.},
571 Address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND},
572 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.},
573 Author = {Nieto-Draghi, C and Avalos, JB},
574 Date-Added = {2010-04-14 12:48:08 -0400},
575 Date-Modified = {2010-04-14 12:48:08 -0400},
576 Doc-Delivery-Number = {712QM},
577 Doi = {10.1080/0026897031000154338},
578 Issn = {0026-8976},
579 Journal = {Mol. Phys.},
580 Journal-Iso = {Mol. Phys.},
581 Keywords-Plus = {BINARY-LIQUID MIXTURES; THERMAL-CONDUCTIVITY; MATTER TRANSPORT; WATER},
582 Language = {English},
583 Month = {JUL 20},
584 Number = {14},
585 Number-Of-Cited-References = {20},
586 Pages = {2303-2307},
587 Publisher = {TAYLOR \& FRANCIS LTD},
588 Subject-Category = {Physics, Atomic, Molecular \& Chemical},
589 Times-Cited = {13},
590 Title = {Non-equilibrium momentum exchange algorithm for molecular dynamics simulation of heat flow in multicomponent systems},
591 Type = {Article},
592 Unique-Id = {ISI:000184808400018},
593 Volume = {101},
594 Year = {2003},
595 Bdsk-Url-1 = {http://dx.doi.org/10.1080/0026897031000154338%7D}}
596
597 @article{Bedrov:2000-1,
598 Abstract = {The thermal conductivity of liquid
599 octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) has been
600 determined from imposed heat flux non-equilibrium molecular dynamics
601 (NEMD) simulations using a previously published quantum chemistry-based
602 atomistic potential. The thermal conductivity was determined in the
603 temperature domain 550 less than or equal to T less than or equal to
604 800 K, which corresponds approximately to the existence limits of the
605 liquid phase of HMX at atmospheric pressure. The NEMD predictions,
606 which comprise the first reported values for thermal conductivity of
607 HMX liquid, were found to be consistent with measured values for
608 crystalline HMX. The thermal conductivity of liquid HMX was found to
609 exhibit a much weaker temperature dependence than the shear viscosity
610 and self-diffusion coefficients. (C) 2000 Elsevier Science B.V. All
611 rights reserved.},
612 Address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS},
613 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.},
614 Author = {Bedrov, D and Smith, GD and Sewell, TD},
615 Date-Added = {2010-04-14 12:26:59 -0400},
616 Date-Modified = {2010-04-14 12:27:52 -0400},
617 Doc-Delivery-Number = {330PF},
618 Issn = {0009-2614},
619 Journal = {Chem. Phys. Lett.},
620 Journal-Iso = {Chem. Phys. Lett.},
621 Keywords-Plus = {FORCE-FIELD},
622 Language = {English},
623 Month = {JUN 30},
624 Number = {1-3},
625 Number-Of-Cited-References = {17},
626 Pages = {64-68},
627 Publisher = {ELSEVIER SCIENCE BV},
628 Subject-Category = {Chemistry, Physical; Physics, Atomic, Molecular \& Chemical},
629 Times-Cited = {19},
630 Title = {Thermal conductivity of liquid octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) from molecular dynamics simulations},
631 Type = {Article},
632 Unique-Id = {ISI:000087969900011},
633 Volume = {324},
634 Year = {2000}}
635
636 @article{ISI:000258840700015,
637 Abstract = {By using the embedded-atom method (EAM), a series of molecular dynamics
638 (MD) simulations are carried out to calculate the viscosity and
639 self-diffusion coefficient of liquid copper from the normal to the
640 undercooled states. The simulated results are in reasonable agreement
641 with the experimental values available above the melting temperature
642 that is also predicted from a solid-liquid-solid sandwich structure.
643 The relationship between the viscosity and the self-diffusion
644 coefficient is evaluated. It is found that the Stokes-Einstein and
645 Sutherland-Einstein relations qualitatively describe this relationship
646 within the simulation temperature range. However, the predicted
647 constant from MD simulation is close to 1/(3 pi), which is larger than
648 the constants of the Stokes-Einstein and Sutherland-Einstein relations.},
649 Address = {233 SPRING ST, NEW YORK, NY 10013 USA},
650 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.},
651 Author = {Han, X. J. and Chen, M. and Lue, Y. J.},
652 Author-Email = {mchen@tsinghua.edu.cn},
653 Date-Added = {2010-04-14 12:00:38 -0400},
654 Date-Modified = {2010-04-14 12:00:38 -0400},
655 Doc-Delivery-Number = {343GH},
656 Doi = {10.1007/s10765-008-0489-7},
657 Funding-Acknowledgement = {China Postdoctoral Science Foundation ; National Natural Science Foundation of China {[}50395101, 50371043]},
658 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.},
659 Issn = {0195-928X},
660 Journal = {Int. J. Thermophys.},
661 Journal-Iso = {Int. J. Thermophys.},
662 Keywords = {copper; molecular simulation; self-diffusion coefficient; viscosity; undercooled},
663 Keywords-Plus = {EMBEDDED-ATOM MODEL; THERMOPHYSICAL PROPERTIES; COMPUTER-SIMULATION; TRANSITION-METALS; SHEAR VISCOSITY; ALLOYS; TEMPERATURE; DIFFUSION; BINDING; SURFACE},
664 Language = {English},
665 Month = {AUG},
666 Number = {4},
667 Number-Of-Cited-References = {39},
668 Pages = {1408-1421},
669 Publisher = {SPRINGER/PLENUM PUBLISHERS},
670 Subject-Category = {Thermodynamics; Chemistry, Physical; Mechanics; Physics, Applied},
671 Times-Cited = {2},
672 Title = {Transport properties of undercooled liquid copper: A molecular dynamics study},
673 Type = {Article},
674 Unique-Id = {ISI:000258840700015},
675 Volume = {29},
676 Year = {2008},
677 Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10765-008-0489-7%7D}}
678
679 @article{Muller-Plathe:2008,
680 Abstract = {Reverse nonequilibrium molecular dynamics and equilibrium molecular
681 dynamics simulations were carried out to compute the shear viscosity of
682 the pure ionic liquid system {[}bmim]{[}PF6] at 300 K. The two methods
683 yielded consistent results which were also compared to experiments. The
684 results showed that the reverse nonequilibrium molecular dynamics
685 (RNEMD) methodology can successfully be applied to computation of
686 highly viscous ionic liquids. Moreover, this study provides a
687 validation of the atomistic force-field developed by Bhargava and
688 Balasubramanian (J. Chem. Phys. 2007, 127, 114510) for dynamic
689 properties.},
690 Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
691 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.},
692 Author = {Wei Zhao and Leroy, Frederic and Balasubramanian, Sundaram and M\"{u}ller-Plathe, Florian},
693 Author-Email = {w.zhao@theo.chemie.tu-darmstadt.de},
694 Date-Added = {2010-04-14 11:53:37 -0400},
695 Date-Modified = {2010-04-14 11:54:20 -0400},
696 Doc-Delivery-Number = {321VS},
697 Doi = {10.1021/jp8017869},
698 Issn = {1520-6106},
699 Journal = {J. Phys. Chem. B},
700 Journal-Iso = {J. Phys. Chem. B},
701 Keywords-Plus = {TRANSPORT-PROPERTIES; FORCE-FIELD; TEMPERATURE; SIMULATION; IMIDAZOLIUM; FLUIDS; MODEL; BIS(TRIFLUOROMETHANESULFONYL)IMIDE; PYRIDINIUM; CHLORIDE},
702 Language = {English},
703 Month = {JUL 10},
704 Number = {27},
705 Number-Of-Cited-References = {49},
706 Pages = {8129-8133},
707 Publisher = {AMER CHEMICAL SOC},
708 Subject-Category = {Chemistry, Physical},
709 Times-Cited = {2},
710 Title = {Shear viscosity of the ionic liquid 1-n-butyl 3-methylimidazolium hexafluorophosphate {[}bmim]{[}PF6] computed by reverse nonequilibrium molecular dynamics},
711 Type = {Article},
712 Unique-Id = {ISI:000257335200022},
713 Volume = {112},
714 Year = {2008},
715 Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp8017869%7D}}
716
717 @article{Muller-Plathe:2002,
718 Abstract = {The reverse nonequilibrium molecular dynamics {[}F. Muller-Plathe,
719 Phys. Rev. E 49, 359 (1999)] presented for the calculation of the shear
720 viscosity of Lennard-Jones liquids has been extended to atomistic
721 models of molecular liquids. The method is improved to overcome the
722 problems due to the detailed molecular models. The new technique is
723 besides a test with a Lennard-Jones fluid, applied on different
724 realistic systems: liquid nitrogen, water, and hexane, in order to
725 cover a large range of interactions and systems/architectures. We show
726 that all the advantages of the method itemized previously are still
727 valid, and that it has a very good efficiency and accuracy making it
728 very competitive. (C) 2002 American Institute of Physics.},
729 Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
730 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.},
731 Author = {Bordat, P and M\"{u}ller-Plathe, F},
732 Date-Added = {2010-04-14 11:34:42 -0400},
733 Date-Modified = {2010-04-14 11:35:35 -0400},
734 Doc-Delivery-Number = {521QV},
735 Doi = {10.1063/1.1436124},
736 Issn = {0021-9606},
737 Journal = {J. Chem. Phys.},
738 Journal-Iso = {J. Chem. Phys.},
739 Keywords-Plus = {TRANSPORT-PROPERTIES; PHYSICAL-PROPERTIES; LIQUID ALKANES; N-HEPTADECANE; SIMULATION; WATER; FLOW; MIXTURES; BUTANE; NITROGEN},
740 Language = {English},
741 Month = {FEB 22},
742 Number = {8},
743 Number-Of-Cited-References = {47},
744 Pages = {3362-3369},
745 Publisher = {AMER INST PHYSICS},
746 Subject-Category = {Physics, Atomic, Molecular \& Chemical},
747 Times-Cited = {33},
748 Title = {The shear viscosity of molecular fluids: A calculation by reverse nonequilibrium molecular dynamics},
749 Type = {Article},
750 Unique-Id = {ISI:000173853600023},
751 Volume = {116},
752 Year = {2002},
753 Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1436124%7D}}
754
755 @article{ISI:000207079300006,
756 Abstract = {Non-equilibrium Molecular Dynamics Simulation
757 methods have been used to study the ability of
758 Embedded Atom Method models of the metals copper and
759 gold to reproduce the equilibrium and
760 non-equilibrium behavior of metals at a stationary
761 and at a moving solid/liquid interface. The
762 equilibrium solid/vapor interface was shown to
763 display a simple termination of the bulk until the
764 temperature of the solid reaches approximate to 90\%
765 of the bulk melting point. At and above such
766 temperatures the systems exhibit a surface
767 disodering known as surface melting. Non-equilibrium
768 simulations emulating the action of a picosecond
769 laser on the metal were performed to determine the
770 regrowth velocity. For copper, the action of a 20 ps
771 laser with an absorbed energy of 2-5 mJ/cm(2)
772 produced a regrowth velocity of 83-100 m/s, in
773 reasonable agreement with the value obtained by
774 experiment (>60 m/s). For gold, similar conditions
775 produced a slower regrowth velocity of 63 m/s at an
776 absorbed energy of 5 mJ/cm(2). This is almost a
777 factor of two too low in comparison to experiment
778 (>100 m/s). The regrowth velocities of the metals
779 seems unexpectedly close to experiment considering
780 that the free-electron contribution is ignored in
781 the Embeeded Atom Method models used.},
782 Address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND},
783 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.},
784 Author = {Richardson, Clifton F. and Clancy, Paulette},
785 Date-Added = {2010-04-07 11:24:36 -0400},
786 Date-Modified = {2010-04-07 11:24:36 -0400},
787 Doc-Delivery-Number = {V04SY},
788 Issn = {0892-7022},
789 Journal = {Mol. Simul.},
790 Journal-Iso = {Mol. Simul.},
791 Keywords = {Non-equilibrium computer simulation; molecular dynamics; crystal growth; Embedded Atom Method models of metals},
792 Language = {English},
793 Number = {5-6},
794 Number-Of-Cited-References = {36},
795 Pages = {335-355},
796 Publisher = {TAYLOR \& FRANCIS LTD},
797 Subject-Category = {Chemistry, Physical; Physics, Atomic, Molecular \& Chemical},
798 Times-Cited = {7},
799 Title = {PICOSECOND LASER PROCESSING OF COPPER AND GOLD: A COMPUTER SIMULATION STUDY},
800 Type = {Article},
801 Unique-Id = {ISI:000207079300006},
802 Volume = {7},
803 Year = {1991}}
804
805 @article{ISI:000167766600035,
806 Abstract = {Molecular dynamics simulations are used to
807 investigate the separation of water films adjacent
808 to a hot metal surface. The simulations clearly show
809 that the water layers nearest the surface overheat
810 and undergo explosive boiling. For thick films, the
811 expansion of the vaporized molecules near the
812 surface forces the outer water layers to move away
813 from the surface. These results are of interest for
814 mass spectrometry of biological molecules, steam
815 cleaning of surfaces, and medical procedures.},
816 Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
817 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.},
818 Author = {Dou, YS and Zhigilei, LV and Winograd, N and Garrison, BJ},
819 Date-Added = {2010-03-11 15:32:14 -0500},
820 Date-Modified = {2010-03-11 15:32:14 -0500},
821 Doc-Delivery-Number = {416ED},
822 Issn = {1089-5639},
823 Journal = {J. Phys. Chem. A},
824 Journal-Iso = {J. Phys. Chem. A},
825 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},
826 Language = {English},
827 Month = {MAR 29},
828 Number = {12},
829 Number-Of-Cited-References = {65},
830 Pages = {2748-2755},
831 Publisher = {AMER CHEMICAL SOC},
832 Subject-Category = {Chemistry, Physical; Physics, Atomic, Molecular \& Chemical},
833 Times-Cited = {66},
834 Title = {Explosive boiling of water films adjacent to heated surfaces: A microscopic description},
835 Type = {Article},
836 Unique-Id = {ISI:000167766600035},
837 Volume = {105},
838 Year = {2001}}
839
840 @article{Maginn:2010,
841 Abstract = {The reverse nonequilibrium molecular dynamics
842 (RNEMD) method calculates the shear viscosity of a
843 fluid by imposing a nonphysical exchange of momentum
844 and measuring the resulting shear velocity
845 gradient. In this study we investigate the range of
846 momentum flux values over which RNEMD yields usable
847 (linear) velocity gradients. We find that nonlinear
848 velocity profiles result primarily from gradients in
849 fluid temperature and density. The temperature
850 gradient results from conversion of heat into bulk
851 kinetic energy, which is transformed back into heat
852 elsewhere via viscous heating. An expression is
853 derived to predict the temperature profile resulting
854 from a specified momentum flux for a given fluid and
855 simulation cell. Although primarily bounded above,
856 we also describe milder low-flux limitations. RNEMD
857 results for a Lennard-Jones fluid agree with
858 equilibrium molecular dynamics and conventional
859 nonequilibrium molecular dynamics calculations at
860 low shear, but RNEMD underpredicts viscosity
861 relative to conventional NEMD at high shear.},
862 Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
863 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.},
864 Article-Number = {014103},
865 Author = {Tenney, Craig M. and Maginn, Edward J.},
866 Author-Email = {ed@nd.edu},
867 Date-Added = {2010-03-09 13:08:41 -0500},
868 Date-Modified = {2010-07-19 16:21:35 -0400},
869 Doc-Delivery-Number = {542DQ},
870 Doi = {10.1063/1.3276454},
871 Funding-Acknowledgement = {U.S. Department of Energy {[}DE-FG36-08G088020]},
872 Funding-Text = {Support for this work was provided by the U.S. Department of Energy (Grant No. DE-FG36-08G088020)},
873 Issn = {0021-9606},
874 Journal = {J. Chem. Phys.},
875 Journal-Iso = {J. Chem. Phys.},
876 Keywords = {Lennard-Jones potential; molecular dynamics method; Navier-Stokes equations; viscosity},
877 Keywords-Plus = {CURRENT AUTOCORRELATION-FUNCTION; IONIC LIQUID; SIMULATIONS; TEMPERATURE},
878 Language = {English},
879 Month = {JAN 7},
880 Number = {1},
881 Number-Of-Cited-References = {20},
882 Pages = {014103},
883 Publisher = {AMER INST PHYSICS},
884 Subject-Category = {Physics, Atomic, Molecular \& Chemical},
885 Times-Cited = {0},
886 Title = {Limitations and recommendations for the calculation of shear viscosity using reverse nonequilibrium molecular dynamics},
887 Type = {Article},
888 Unique-Id = {ISI:000273472300004},
889 Volume = {132},
890 Year = {2010},
891 Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3276454}}
892
893 @article{Clancy:1992,
894 Abstract = {The regrowth velocity of a crystal from a melt
895 depends on contributions from the thermal
896 conductivity, heat gradient, and latent heat. The
897 relative contributions of these terms to the
898 regrowth velocity of the pure metals copper and gold
899 during liquid-phase epitaxy are evaluated. These
900 results are used to explain how results from
901 previous nonequilibrium molecular-dynamics
902 simulations using classical potentials are able to
903 predict regrowth velocities that are close to the
904 experimental values. Results from equilibrium
905 molecular dynamics showing the nature of the
906 solid-vapor interface of an
907 embedded-atom-method-modeled Cu57Ni43 alloy at a
908 temperature corresponding to 62\% of the melting
909 point are presented. The regrowth of this alloy
910 following a simulation of a laser-processing
911 experiment is also given, with use of nonequilibrium
912 molecular-dynamics techniques. The thermal
913 conductivity and temperature gradient in the
914 simulation of the alloy are compared to those for
915 the pure metals.},
916 Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA},
917 Affiliation = {CORNELL UNIV,SCH CHEM ENGN,ITHACA,NY 14853.},
918 Author = {Richardson, C.~F. and Clancy, P},
919 Date-Added = {2010-01-12 16:17:33 -0500},
920 Date-Modified = {2010-04-08 17:18:25 -0400},
921 Doc-Delivery-Number = {HX378},
922 Issn = {0163-1829},
923 Journal = {Phys. Rev. B},
924 Journal-Iso = {Phys. Rev. B},
925 Keywords-Plus = {SURFACE SEGREGATION; MOLECULAR-DYNAMICS; TRANSITION-METALS; SOLIDIFICATION; GROWTH; CU; NI},
926 Language = {English},
927 Month = {JUN 1},
928 Number = {21},
929 Number-Of-Cited-References = {24},
930 Pages = {12260-12268},
931 Publisher = {AMERICAN PHYSICAL SOC},
932 Subject-Category = {Physics, Condensed Matter},
933 Times-Cited = {11},
934 Title = {CONTRIBUTION OF THERMAL-CONDUCTIVITY TO THE CRYSTAL-REGROWTH VELOCITY OF EMBEDDED-ATOM-METHOD-MODELED METALS AND METAL-ALLOYS},
935 Type = {Article},
936 Unique-Id = {ISI:A1992HX37800010},
937 Volume = {45},
938 Year = {1992}}
939
940 @article{Bedrov:2000,
941 Abstract = {We have applied a new nonequilibrium molecular
942 dynamics (NEMD) method {[}F. Muller-Plathe,
943 J. Chem. Phys. 106, 6082 (1997)] previously applied
944 to monatomic Lennard-Jones fluids in the
945 determination of the thermal conductivity of
946 molecular fluids. The method was modified in order
947 to be applicable to systems with holonomic
948 constraints. Because the method involves imposing a
949 known heat flux it is particularly attractive for
950 systems involving long-range and many-body
951 interactions where calculation of the microscopic
952 heat flux is difficult. The predicted thermal
953 conductivities of liquid n-butane and water using
954 the imposed-flux NEMD method were found to be in a
955 good agreement with previous simulations and
956 experiment. (C) 2000 American Institute of
957 Physics. {[}S0021-9606(00)50841-1].},
958 Address = {2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA},
959 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.},
960 Author = {Bedrov, D and Smith, GD},
961 Date-Added = {2009-11-05 18:21:18 -0500},
962 Date-Modified = {2010-04-14 11:50:48 -0400},
963 Doc-Delivery-Number = {369BF},
964 Issn = {0021-9606},
965 Journal = {J. Chem. Phys.},
966 Journal-Iso = {J. Chem. Phys.},
967 Keywords-Plus = {EFFECTIVE PAIR POTENTIALS; TRANSPORT-PROPERTIES; CANONICAL ENSEMBLE; NORMAL-BUTANE; ALGORITHMS; SHAKE; WATER},
968 Language = {English},
969 Month = {NOV 8},
970 Number = {18},
971 Number-Of-Cited-References = {26},
972 Pages = {8080-8084},
973 Publisher = {AMER INST PHYSICS},
974 Subject-Category = {Physics, Atomic, Molecular \& Chemical},
975 Times-Cited = {23},
976 Title = {Thermal conductivity of molecular fluids from molecular dynamics simulations: Application of a new imposed-flux method},
977 Type = {Article},
978 Unique-Id = {ISI:000090151400044},
979 Volume = {113},
980 Year = {2000}}
981
982 @article{ISI:000231042800044,
983 Abstract = {The reverse nonequilibrium molecular dynamics
984 method for thermal conductivities is adapted to the
985 investigation of molecular fluids. The method
986 generates a heat flux through the system by suitably
987 exchanging velocities of particles located in
988 different regions. From the resulting temperature
989 gradient, the thermal conductivity is then
990 calculated. Different variants of the algorithm and
991 their combinations with other system parameters are
992 tested: exchange of atomic velocities versus
993 exchange of molecular center-of-mass velocities,
994 different exchange frequencies, molecular models
995 with bond constraints versus models with flexible
996 bonds, united-atom versus all-atom models, and
997 presence versus absence of a thermostat. To help
998 establish the range of applicability, the algorithm
999 is tested on different models of benzene,
1000 cyclohexane, water, and n-hexane. We find that the
1001 algorithm is robust and that the calculated thermal
1002 conductivities are insensitive to variations in its
1003 control parameters. The force field, in contrast,
1004 has a major influence on the value of the thermal
1005 conductivity. While calculated and experimental
1006 thermal conductivities fall into the same order of
1007 magnitude, in most cases the calculated values are
1008 systematically larger. United-atom force fields seem
1009 to do better than all-atom force fields, possibly
1010 because they remove high-frequency degrees of
1011 freedom from the simulation, which, in nature, are
1012 quantum-mechanical oscillators in their ground state
1013 and do not contribute to heat conduction.},
1014 Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
1015 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.},
1016 Author = {Zhang, MM and Lussetti, E and de Souza, LES and M\"{u}ller-Plathe, F},
1017 Date-Added = {2009-11-05 18:17:33 -0500},
1018 Date-Modified = {2009-11-05 18:17:33 -0500},
1019 Doc-Delivery-Number = {952YQ},
1020 Doi = {10.1021/jp0512255},
1021 Issn = {1520-6106},
1022 Journal = {J. Phys. Chem. B},
1023 Journal-Iso = {J. Phys. Chem. B},
1024 Keywords-Plus = {LENNARD-JONES LIQUIDS; TRANSPORT-COEFFICIENTS; SWOLLEN POLYMERS; SHEAR VISCOSITY; MODEL SYSTEMS; SIMULATION; BENZENE; FLUIDS; POTENTIALS; DIFFUSION},
1025 Language = {English},
1026 Month = {AUG 11},
1027 Number = {31},
1028 Number-Of-Cited-References = {42},
1029 Pages = {15060-15067},
1030 Publisher = {AMER CHEMICAL SOC},
1031 Subject-Category = {Chemistry, Physical},
1032 Times-Cited = {17},
1033 Title = {Thermal conductivities of molecular liquids by reverse nonequilibrium molecular dynamics},
1034 Type = {Article},
1035 Unique-Id = {ISI:000231042800044},
1036 Volume = {109},
1037 Year = {2005},
1038 Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0512255%7D}}
1039
1040 @article{ISI:A1997YC32200056,
1041 Abstract = {Equilibrium molecular dynamics simulations have
1042 been carried out in the microcanonical ensemble at
1043 300 and 255 K on the extended simple point charge
1044 (SPC/E) model of water {[}Berendsen et al.,
1045 J. Phys. Chem. 91, 6269 (1987)]. In addition to a
1046 number of static and dynamic properties, thermal
1047 conductivity lambda has been calculated via
1048 Green-Kubo integration of the heat current time
1049 correlation functions (CF's) in the atomic and
1050 molecular formalism, at wave number k=0. The
1051 calculated values (0.67 +/- 0.04 W/mK at 300 K and
1052 0.52 +/- 0.03 W/mK at 255 K) are in good agreement
1053 with the experimental data (0.61 W/mK at 300 K and
1054 0.49 W/mK at 255 K). A negative long-time tail of
1055 the heat current CF, more apparent at 255 K, is
1056 responsible for the anomalous decrease of lambda
1057 with temperature. An analysis of the dynamical modes
1058 contributing to lambda has shown that its value is
1059 due to two low-frequency exponential-like modes, a
1060 faster collisional mode, with positive contribution,
1061 and a slower one, which determines the negative
1062 long-time tail. A comparison of the molecular and
1063 atomic spectra of the heat current CF has suggested
1064 that higher-frequency modes should not contribute to
1065 lambda in this temperature range. Generalized
1066 thermal diffusivity D-T(k) decreases as a function
1067 of k, after an initial minor increase at k =
1068 k(min). The k dependence of the generalized
1069 thermodynamic properties has been calculated in the
1070 atomic and molecular formalisms. The observed
1071 differences have been traced back to intramolecular
1072 or intermolecular rotational effects and related to
1073 the partial structure functions. Finally, from the
1074 results we calculated it appears that the SPC/E
1075 model gives results in better agreement with
1076 experimental data than the transferable
1077 intermolecular potential with four points TIP4P
1078 water model {[}Jorgensen et al., J. Chem. Phys. 79,
1079 926 (1983)], with a larger improvement for, e.g.,
1080 diffusion, viscosities, and dielectric properties
1081 and a smaller one for thermal conductivity. The
1082 SPC/E model shares, to a smaller extent, the
1083 insufficient slowing down of dynamics at low
1084 temperature already found for the TIP4P water
1085 model.},
1086 Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA},
1087 Affiliation = {UNIV PISA,DIPARTIMENTO CHIM \& CHIM IND,I-56126 PISA,ITALY. CNR,IST FIS ATOM \& MOL,I-56127 PISA,ITALY.},
1088 Author = {Bertolini, D and Tani, A},
1089 Date-Added = {2009-10-30 15:41:21 -0400},
1090 Date-Modified = {2009-10-30 15:41:21 -0400},
1091 Doc-Delivery-Number = {YC322},
1092 Issn = {1063-651X},
1093 Journal = {Phys. Rev. E},
1094 Journal-Iso = {Phys. Rev. E},
1095 Keywords-Plus = {TIME-CORRELATION-FUNCTIONS; LENNARD-JONES LIQUID; TRANSPORT-PROPERTIES; SUPERCOOLED WATER; DENSITY; SIMULATIONS; RELAXATION; VELOCITY; ELECTRON; FLUIDS},
1096 Language = {English},
1097 Month = {OCT},
1098 Number = {4},
1099 Number-Of-Cited-References = {35},
1100 Pages = {4135-4151},
1101 Publisher = {AMERICAN PHYSICAL SOC},
1102 Subject-Category = {Physics, Fluids \& Plasmas; Physics, Mathematical},
1103 Times-Cited = {18},
1104 Title = {Thermal conductivity of water: Molecular dynamics and generalized hydrodynamics results},
1105 Type = {Article},
1106 Unique-Id = {ISI:A1997YC32200056},
1107 Volume = {56},
1108 Year = {1997}}
1109
1110 @article{Meineke:2005gd,
1111 Abstract = {OOPSE is a new molecular dynamics simulation program
1112 that is capable of efficiently integrating equations
1113 of motion for atom types with orientational degrees
1114 of freedom (e.g. #sticky# atoms and point
1115 dipoles). Transition metals can also be simulated
1116 using the embedded atom method (EAM) potential
1117 included in the code. Parallel simulations are
1118 carried out using the force-based decomposition
1119 method. Simulations are specified using a very
1120 simple C-based meta-data language. A number of
1121 advanced integrators are included, and the basic
1122 integrator for orientational dynamics provides
1123 substantial improvements over older quaternion-based
1124 schemes.},
1125 Address = {111 RIVER ST, HOBOKEN, NJ 07030 USA},
1126 Author = {Meineke, M. A. and Vardeman, C. F. and Lin, T and Fennell, CJ and Gezelter, J. D.},
1127 Date-Added = {2009-10-01 18:43:03 -0400},
1128 Date-Modified = {2010-04-13 09:11:16 -0400},
1129 Doi = {DOI 10.1002/jcc.20161},
1130 Isi = {000226558200006},
1131 Isi-Recid = {142688207},
1132 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},
1133 Journal = {J. Comp. Chem.},
1134 Keywords = {OOPSE; molecular dynamics},
1135 Month = feb,
1136 Number = {3},
1137 Pages = {252-271},
1138 Publisher = {JOHN WILEY \& SONS INC},
1139 Times-Cited = {9},
1140 Title = {OOPSE: An object-oriented parallel simulation engine for molecular dynamics},
1141 Volume = {26},
1142 Year = {2005},
1143 Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000226558200006},
1144 Bdsk-Url-2 = {http://dx.doi.org/10.1002/jcc.20161}}
1145
1146 @article{ISI:000080382700030,
1147 Abstract = {A nonequilibrium method for calculating the shear
1148 viscosity is presented. It reverses the
1149 cause-and-effect picture customarily used in
1150 nonequilibrium molecular dynamics: the effect, the
1151 momentum flux or stress, is imposed, whereas the
1152 cause, the velocity gradient or shear rate, is
1153 obtained from the simulation. It differs from other
1154 Norton-ensemble methods by the way in which the
1155 steady-state momentum flux is maintained. This
1156 method involves a simple exchange of particle
1157 momenta, which is easy to implement. Moreover, it
1158 can be made to conserve the total energy as well as
1159 the total linear momentum, so no coupling to an
1160 external temperature bath is needed. The resulting
1161 raw data, the velocity profile, is a robust and
1162 rapidly converging property. The method is tested on
1163 the Lennard-Jones fluid near its triple point. It
1164 yields a viscosity of 3.2-3.3, in Lennard-Jones
1165 reduced units, in agreement with literature
1166 results. {[}S1063-651X(99)03105-0].},
1167 Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA},
1168 Affiliation = {Muller-Plathe, F (Reprint Author), Max Planck Inst Polymerforsch, Ackermannweg 10, D-55128 Mainz, Germany. Max Planck Inst Polymerforsch, D-55128 Mainz, Germany.},
1169 Author = {M\"{u}ller-Plathe, F},
1170 Date-Added = {2009-10-01 14:07:30 -0400},
1171 Date-Modified = {2009-10-01 14:07:30 -0400},
1172 Doc-Delivery-Number = {197TX},
1173 Issn = {1063-651X},
1174 Journal = {Phys. Rev. E},
1175 Journal-Iso = {Phys. Rev. E},
1176 Language = {English},
1177 Month = {MAY},
1178 Number = {5, Part A},
1179 Number-Of-Cited-References = {17},
1180 Pages = {4894-4898},
1181 Publisher = {AMERICAN PHYSICAL SOC},
1182 Subject-Category = {Physics, Fluids \& Plasmas; Physics, Mathematical},
1183 Times-Cited = {57},
1184 Title = {Reversing the perturbation in nonequilibrium molecular dynamics: An easy way to calculate the shear viscosity of fluids},
1185 Type = {Article},
1186 Unique-Id = {ISI:000080382700030},
1187 Volume = {59},
1188 Year = {1999}}
1189
1190 @article{Maginn:2007,
1191 Abstract = {Atomistic simulations are conducted to examine the
1192 dependence of the viscosity of
1193 1-ethyl-3-methylimidazolium
1194 bis(trifluoromethanesulfonyl)imide on temperature
1195 and water content. A nonequilibrium molecular
1196 dynamics procedure is utilized along with an
1197 established fixed charge force field. It is found
1198 that the simulations quantitatively capture the
1199 temperature dependence of the viscosity as well as
1200 the drop in viscosity that occurs with increasing
1201 water content. Using mixture viscosity models, we
1202 show that the relative drop in viscosity with water
1203 content is actually less than that that would be
1204 predicted for an ideal system. This finding is at
1205 odds with the popular notion that small amounts of
1206 water cause an unusually large drop in the viscosity
1207 of ionic liquids. The simulations suggest that, due
1208 to preferential association of water with anions and
1209 the formation of water clusters, the excess molar
1210 volume is negative. This means that dissolved water
1211 is actually less effective at lowering the viscosity
1212 of these mixtures when compared to a solute obeying
1213 ideal mixing behavior. The use of a nonequilibrium
1214 simulation technique enables diffusive behavior to
1215 be observed on the time scale of the simulations,
1216 and standard equilibrium molecular dynamics resulted
1217 in sub-diffusive behavior even over 2 ns of
1218 simulation time.},
1219 Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
1220 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.},
1221 Author = {Kelkar, Manish S. and Maginn, Edward J.},
1222 Author-Email = {ed@nd.edu},
1223 Date-Added = {2009-09-29 17:07:17 -0400},
1224 Date-Modified = {2010-04-14 12:51:02 -0400},
1225 Doc-Delivery-Number = {163VA},
1226 Doi = {10.1021/jp0686893},
1227 Issn = {1520-6106},
1228 Journal = {J. Phys. Chem. B},
1229 Journal-Iso = {J. Phys. Chem. B},
1230 Keywords-Plus = {MOLECULAR-DYNAMICS SIMULATION; MOMENTUM IMPULSE RELAXATION; FORCE-FIELD; TRANSPORT-PROPERTIES; PHYSICAL-PROPERTIES; SIMPLE FLUID; CHLORIDE; MODEL; SALTS; ARCHITECTURE},
1231 Language = {English},
1232 Month = {MAY 10},
1233 Number = {18},
1234 Number-Of-Cited-References = {57},
1235 Pages = {4867-4876},
1236 Publisher = {AMER CHEMICAL SOC},
1237 Subject-Category = {Chemistry, Physical},
1238 Times-Cited = {35},
1239 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},
1240 Type = {Article},
1241 Unique-Id = {ISI:000246190100032},
1242 Volume = {111},
1243 Year = {2007},
1244 Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0686893%7D},
1245 Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0686893}}
1246
1247 @article{MullerPlathe:1997xw,
1248 Abstract = {A nonequilibrium molecular dynamics method for
1249 calculating the thermal conductivity is
1250 presented. It reverses the usual cause and effect
1251 picture. The ''effect,'' the heat flux, is imposed
1252 on the system and the ''cause,'' the temperature
1253 gradient is obtained from the simulation. Besides
1254 being very simple to implement, the scheme offers
1255 several advantages such as compatibility with
1256 periodic boundary conditions, conservation of total
1257 energy and total linear momentum, and the sampling
1258 of a rapidly converging quantity (temperature
1259 gradient) rather than a slowly converging one (heat
1260 flux). The scheme is tested on the Lennard-Jones
1261 fluid. (C) 1997 American Institute of Physics.},
1262 Address = {WOODBURY},
1263 Author = {M\"{u}ller-Plathe, F.},
1264 Cited-Reference-Count = {13},
1265 Date = {APR 8},
1266 Date-Added = {2009-09-21 16:51:21 -0400},
1267 Date-Modified = {2009-09-21 16:51:21 -0400},
1268 Document-Type = {Article},
1269 Isi = {ISI:A1997WR62000032},
1270 Isi-Document-Delivery-Number = {WR620},
1271 Iso-Source-Abbreviation = {J. Chem. Phys.},
1272 Issn = {0021-9606},
1273 Journal = {J. Chem. Phys.},
1274 Language = {English},
1275 Month = {Apr},
1276 Number = {14},
1277 Page-Count = {4},
1278 Pages = {6082--6085},
1279 Publication-Type = {J},
1280 Publisher = {AMER INST PHYSICS},
1281 Publisher-Address = {CIRCULATION FULFILLMENT DIV, 500 SUNNYSIDE BLVD, WOODBURY, NY 11797-2999},
1282 Reprint-Address = {MullerPlathe, F, MAX PLANCK INST POLYMER RES, D-55128 MAINZ, GERMANY.},
1283 Source = {J CHEM PHYS},
1284 Subject-Category = {Physics, Atomic, Molecular & Chemical},
1285 Times-Cited = {106},
1286 Title = {A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity},
1287 Volume = {106},
1288 Year = {1997}}
1289
1290 @article{Muller-Plathe:1999ek,
1291 Abstract = {A novel non-equilibrium method for calculating
1292 transport coefficients is presented. It reverses the
1293 experimental cause-and-effect picture, e.g. for the
1294 calculation of viscosities: the effect, the momentum
1295 flux or stress, is imposed, whereas the cause, the
1296 velocity gradient or shear rates, is obtained from
1297 the simulation. It differs from other
1298 Norton-ensemble methods by the way, in which the
1299 steady-state fluxes are maintained. This method
1300 involves a simple exchange of particle momenta,
1301 which is easy to implement and to analyse. Moreover,
1302 it can be made to conserve the total energy as well
1303 as the total linear momentum, so no thermostatting
1304 is needed. The resulting raw data are robust and
1305 rapidly converging. The method is tested on the
1306 calculation of the shear viscosity, the thermal
1307 conductivity and the Soret coefficient (thermal
1308 diffusion) for the Lennard-Jones (LJ) fluid near its
1309 triple point. Possible applications to other
1310 transport coefficients and more complicated systems
1311 are discussed. (C) 1999 Elsevier Science Ltd. All
1312 rights reserved.},
1313 Address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND},
1314 Author = {M\"{u}ller-Plathe, F and Reith, D},
1315 Date-Added = {2009-09-21 16:47:07 -0400},
1316 Date-Modified = {2009-09-21 16:47:07 -0400},
1317 Isi = {000082266500004},
1318 Isi-Recid = {111564960},
1319 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},
1320 Journal = {Computational and Theoretical Polymer Science},
1321 Keywords = {viscosity; Ludwig-Soret effect; thermal conductivity; Onsager coefficents; non-equilibrium molecular dynamics},
1322 Number = {3-4},
1323 Pages = {203-209},
1324 Publisher = {ELSEVIER SCI LTD},
1325 Times-Cited = {15},
1326 Title = {Cause and effect reversed in non-equilibrium molecular dynamics: an easy route to transport coefficients},
1327 Volume = {9},
1328 Year = {1999},
1329 Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000082266500004}}
1330
1331 @article{Viscardy:2007lq,
1332 Abstract = {The thermal conductivity is calculated with the
1333 Helfand-moment method in the Lennard-Jones fluid
1334 near the triple point. The Helfand moment of thermal
1335 conductivity is here derived for molecular dynamics
1336 with periodic boundary conditions. Thermal
1337 conductivity is given by a generalized Einstein
1338 relation with this Helfand moment. The authors
1339 compute thermal conductivity by this new method and
1340 compare it with their own values obtained by the
1341 standard Green-Kubo method. The agreement is
1342 excellent. (C) 2007 American Institute of Physics.},
1343 Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
1344 Author = {Viscardy, S. and Servantie, J. and Gaspard, P.},
1345 Date-Added = {2009-09-21 16:37:20 -0400},
1346 Date-Modified = {2010-07-19 16:18:44 -0400},
1347 Doi = {DOI 10.1063/1.2724821},
1348 Isi = {000246453900035},
1349 Isi-Recid = {156192451},
1350 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},
1351 Journal = {J. Chem. Phys.},
1352 Month = may,
1353 Number = {18},
1354 Pages = {184513},
1355 Publisher = {AMER INST PHYSICS},
1356 Times-Cited = {3},
1357 Title = {Transport and Helfand moments in the Lennard-Jones fluid. II. Thermal conductivity},
1358 Volume = {126},
1359 Year = {2007},
1360 Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000246453900035},
1361 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2724821}}
1362
1363 @article{Viscardy:2007bh,
1364 Abstract = {The authors propose a new method, the Helfand-moment
1365 method, to compute the shear viscosity by
1366 equilibrium molecular dynamics in periodic
1367 systems. In this method, the shear viscosity is
1368 written as an Einstein-type relation in terms of the
1369 variance of the so-called Helfand moment. This
1370 quantity is modified in order to satisfy systems
1371 with periodic boundary conditions usually considered
1372 in molecular dynamics. They calculate the shear
1373 viscosity in the Lennard-Jones fluid near the triple
1374 point thanks to this new technique. They show that
1375 the results of the Helfand-moment method are in
1376 excellent agreement with the results of the standard
1377 Green-Kubo method. (C) 2007 American Institute of
1378 Physics.},
1379 Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
1380 Author = {Viscardy, S. and Servantie, J. and Gaspard, P.},
1381 Date-Added = {2009-09-21 16:37:19 -0400},
1382 Date-Modified = {2010-07-19 16:19:03 -0400},
1383 Doi = {DOI 10.1063/1.2724820},
1384 Isi = {000246453900034},
1385 Isi-Recid = {156192449},
1386 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},
1387 Journal = {J. Chem. Phys.},
1388 Month = may,
1389 Number = {18},
1390 Pages = {184512},
1391 Publisher = {AMER INST PHYSICS},
1392 Times-Cited = {1},
1393 Title = {Transport and Helfand moments in the Lennard-Jones fluid. I. Shear viscosity},
1394 Volume = {126},
1395 Year = {2007},
1396 Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000246453900034},
1397 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2724820}}
1398
1399 @inproceedings{384119,
1400 Address = {New York, NY, USA},
1401 Author = {Fortune, Steven},
1402 Booktitle = {ISSAC '01: Proceedings of the 2001 international symposium on Symbolic and algebraic computation},
1403 Doi = {http://doi.acm.org/10.1145/384101.384119},
1404 Isbn = {1-58113-417-7},
1405 Location = {London, Ontario, Canada},
1406 Pages = {121--128},
1407 Publisher = {ACM},
1408 Title = {Polynomial root finding using iterated Eigenvalue computation},
1409 Year = {2001},
1410 Bdsk-Url-1 = {http://doi.acm.org/10.1145/384101.384119}}