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add new reference and some edits in simulation details.

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1 skuang 3770 %% This BibTeX bibliography file was created using BibDesk.
2     %% http://bibdesk.sourceforge.net/
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5 skuang 3784 %% Created for Shenyu Kuang at 2011-12-12 17:52:20 -0500
6 skuang 3770
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11    
12 skuang 3784 @article{melchionna93,
13     Author = {S. Melchionna and G. Ciccotti and B.~L. Holian},
14     Date-Added = {2011-12-12 17:52:15 -0500},
15     Date-Modified = {2011-12-12 17:52:15 -0500},
16     Journal = {Mol. Phys.},
17     Pages = {533-544},
18     Title = {Hoover {\sc npt} dynamics for systems varying in shape and size},
19     Volume = 78,
20     Year = 1993}
21    
22 skuang 3775 @article{TraPPE-UA.thiols,
23     Author = {Lubna, Nusrat and Kamath, Ganesh and Potoff, Jeffrey J. and Rai, Neeraj and Siepmann, J. Ilja},
24     Date-Added = {2011-12-07 15:06:12 -0500},
25     Date-Modified = {2011-12-07 15:06:12 -0500},
26     Doi = {10.1021/jp0549125},
27     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0549125},
28     Journal = {J. Phys. Chem. B},
29     Number = {50},
30     Pages = {24100-24107},
31     Title = {Transferable Potentials for Phase Equilibria. 8. United-Atom Description for Thiols, Sulfides, Disulfides, and Thiophene},
32     Url = {http://pubs.acs.org/doi/abs/10.1021/jp0549125},
33     Volume = {109},
34     Year = {2005},
35     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0549125},
36     Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0549125}}
37    
38     @article{TraPPE-UA.alkylbenzenes,
39     Author = {Wick, Collin D. and Martin, Marcus G. and Siepmann, J. Ilja},
40     Date-Added = {2011-12-07 15:06:12 -0500},
41     Date-Modified = {2011-12-07 15:06:12 -0500},
42     Doi = {10.1021/jp001044x},
43     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp001044x},
44     Journal = {J. Phys. Chem. B},
45     Number = {33},
46     Pages = {8008-8016},
47     Title = {Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes},
48     Url = {http://pubs.acs.org/doi/abs/10.1021/jp001044x},
49     Volume = {104},
50     Year = {2000},
51     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp001044x},
52     Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp001044x}}
53    
54     @article{TraPPE-UA.alkanes,
55     Author = {Martin, Marcus G. and Siepmann, J. Ilja},
56     Date-Added = {2011-12-07 15:06:12 -0500},
57     Date-Modified = {2011-12-07 15:06:12 -0500},
58     Doi = {10.1021/jp972543+},
59     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp972543%2B},
60     Journal = {J. Phys. Chem. B},
61     Number = {14},
62     Pages = {2569-2577},
63     Title = {Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes},
64     Url = {http://pubs.acs.org/doi/abs/10.1021/jp972543%2B},
65     Volume = {102},
66     Year = {1998},
67     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp972543+},
68     Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp972543+},
69     Bdsk-Url-3 = {http://pubs.acs.org/doi/abs/10.1021/jp972543%2B}}
70    
71     @article{ISI:000167766600035,
72     Abstract = {Molecular dynamics simulations are used to
73     investigate the separation of water films adjacent
74     to a hot metal surface. The simulations clearly show
75     that the water layers nearest the surface overheat
76     and undergo explosive boiling. For thick films, the
77     expansion of the vaporized molecules near the
78     surface forces the outer water layers to move away
79     from the surface. These results are of interest for
80     mass spectrometry of biological molecules, steam
81     cleaning of surfaces, and medical procedures.},
82     Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
83     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.},
84     Author = {Dou, YS and Zhigilei, LV and Winograd, N and Garrison, BJ},
85     Date-Added = {2011-12-07 15:02:32 -0500},
86     Date-Modified = {2011-12-07 15:02:32 -0500},
87     Doc-Delivery-Number = {416ED},
88     Issn = {1089-5639},
89     Journal = {J. Phys. Chem. A},
90     Journal-Iso = {J. Phys. Chem. A},
91     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},
92     Language = {English},
93     Month = {MAR 29},
94     Number = {12},
95     Number-Of-Cited-References = {65},
96     Pages = {2748-2755},
97     Publisher = {AMER CHEMICAL SOC},
98     Subject-Category = {Chemistry, Physical; Physics, Atomic, Molecular \& Chemical},
99     Times-Cited = {66},
100     Title = {Explosive boiling of water films adjacent to heated surfaces: A microscopic description},
101     Type = {Article},
102     Unique-Id = {ISI:000167766600035},
103     Volume = {105},
104     Year = {2001}}
105    
106     @article{Chen90,
107     Author = {A.~P. Sutton and J. Chen},
108     Date-Added = {2011-12-07 15:01:59 -0500},
109     Date-Modified = {2011-12-07 15:01:59 -0500},
110     Journal = {Philos. Mag. Lett.},
111     Pages = {139-146},
112     Title = {Long-Range Finnis Sinclair Potentials},
113     Volume = 61,
114     Year = {1990}}
115    
116     @article{PhysRevB.59.3527,
117     Author = {Qi, Yue and \c{C}a\v{g}in, Tahir and Kimura, Yoshitaka and {Goddard III}, William A.},
118     Date-Added = {2011-12-07 15:01:36 -0500},
119     Date-Modified = {2011-12-07 15:01:36 -0500},
120     Doi = {10.1103/PhysRevB.59.3527},
121     Journal = {Phys. Rev. B},
122     Local-Url = {file://localhost/Users/charles/Documents/Papers/Qi/1999.pdf},
123     Month = {Feb},
124     Number = {5},
125     Numpages = {6},
126     Pages = {3527-3533},
127     Publisher = {American Physical Society},
128     Title = {Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals:\quad{}{C}u-{A}g and {C}u-{N}i},
129     Volume = {59},
130     Year = {1999},
131     Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.59.3527}}
132    
133     @article{Bedrov:2000,
134     Abstract = {We have applied a new nonequilibrium molecular
135     dynamics (NEMD) method {[}F. Muller-Plathe,
136     J. Chem. Phys. 106, 6082 (1997)] previously applied
137     to monatomic Lennard-Jones fluids in the
138     determination of the thermal conductivity of
139     molecular fluids. The method was modified in order
140     to be applicable to systems with holonomic
141     constraints. Because the method involves imposing a
142     known heat flux it is particularly attractive for
143     systems involving long-range and many-body
144     interactions where calculation of the microscopic
145     heat flux is difficult. The predicted thermal
146     conductivities of liquid n-butane and water using
147     the imposed-flux NEMD method were found to be in a
148     good agreement with previous simulations and
149     experiment. (C) 2000 American Institute of
150     Physics. {[}S0021-9606(00)50841-1].},
151     Address = {2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA},
152     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.},
153     Author = {Bedrov, D and Smith, GD},
154     Date-Added = {2011-12-07 15:00:27 -0500},
155     Date-Modified = {2011-12-07 15:00:27 -0500},
156     Doc-Delivery-Number = {369BF},
157     Issn = {0021-9606},
158     Journal = {J. Chem. Phys.},
159     Journal-Iso = {J. Chem. Phys.},
160     Keywords-Plus = {EFFECTIVE PAIR POTENTIALS; TRANSPORT-PROPERTIES; CANONICAL ENSEMBLE; NORMAL-BUTANE; ALGORITHMS; SHAKE; WATER},
161     Language = {English},
162     Month = {NOV 8},
163     Number = {18},
164     Number-Of-Cited-References = {26},
165     Pages = {8080-8084},
166     Publisher = {AMER INST PHYSICS},
167     Read = {1},
168     Subject-Category = {Physics, Atomic, Molecular \& Chemical},
169     Times-Cited = {23},
170     Title = {Thermal conductivity of molecular fluids from molecular dynamics simulations: Application of a new imposed-flux method},
171     Type = {Article},
172     Unique-Id = {ISI:000090151400044},
173     Volume = {113},
174     Year = {2000}}
175    
176     @article{10.1063/1.3330544,
177     Author = {Miguel Angel Gonz{\'a}lez and Jos{\'e} L. F. Abascal},
178     Coden = {JCPSA6},
179     Date-Added = {2011-12-07 14:59:20 -0500},
180     Date-Modified = {2011-12-07 14:59:20 -0500},
181     Doi = {DOI:10.1063/1.3330544},
182     Eissn = {10897690},
183     Issn = {00219606},
184     Keywords = {shear strength; viscosity;},
185     Number = {9},
186     Pages = {096101},
187     Publisher = {AIP},
188     Title = {The shear viscosity of rigid water models},
189     Url = {http://dx.doi.org/doi/10.1063/1.3330544},
190     Volume = {132},
191     Year = {2010},
192     Bdsk-Url-1 = {http://dx.doi.org/doi/10.1063/1.3330544},
193     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3330544}}
194    
195     @article{Medina2011,
196     Abstract = {
197     Molecular dynamics (MD) simulations are carried out on a system of rigid or flexible water molecules at a series of temperatures between 273 and 368 K. Collective transport coefficients, such as shear and bulk viscosities are calculated, and their behavior is systematically investigated as a function of flexibility and temperature. It is found that by including the intramolecular terms in the potential the calculated viscosity values are in overall much better agreement, compared to earlier and recent available experimental data, than those obtained with the rigid SPC/E model. The effect of the intramolecular degrees of freedom on transport properties of liquid water is analyzed and the incorporation of polarizability is discussed for further improvements. To our knowledge the present study constitutes the first compendium of results on viscosities for pure liquid water, including flexible models, that has been assembled.},
198     Author = {J.S. Medina and R. Prosmiti and P. Villarreal and G. Delgado-Barrio and G. Winter and B. Gonz{\'a}lez and J.V. Alem{\'a}n and C. Collado},
199     Date-Added = {2011-12-07 14:59:14 -0500},
200     Date-Modified = {2011-12-07 14:59:14 -0500},
201     Doi = {DOI: 10.1016/j.chemphys.2011.07.001},
202     Issn = {0301-0104},
203     Journal = {Chemical Physics},
204     Keywords = {Viscosity calculations},
205     Pages = {-},
206     Title = {Molecular dynamics simulations of rigid and flexible water models: Temperature dependence of viscosity},
207     Url = {http://www.sciencedirect.com/science/article/pii/S0301010411002813},
208     Volume = {In Press, Corrected Proof},
209     Year = {2011},
210     Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010411002813},
211     Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2011.07.001}}
212    
213     @article{doi:10.1021/jp048434u,
214     Abstract = { The different possible proton-ordered structures of ice Ih for an orthorombic unit cell with 8 water molecules were derived. The number of unique structures was found to be 16. The crystallographic coordinates of these are reported. The energetics of the different polymorphs were investigated by quantum-mechanical density-functional theory calculations and for comparison by molecular-mechanics analytical potential models. The polymorphs were found to be close in energy, i.e., within approximately 0.25 kcal/mol H2O, on the basis of the quantum-chemical DFT methods. At 277 K, the different energy levels are about evenly populated, but at a lower temperature, a transition to an ordered form is expected. This form was found to agree with the ice phase XI. The difference in lattice energies among the polymorphs was rationalized in terms of structural characteristics. The most important parameters to determine the lattice energies were found to be the distributions of water dimer H-bonded pair conformations, in an intricate manner. },
215     Author = {Hirsch, Tomas K. and Ojam{\"a}e, Lars},
216     Date-Added = {2011-12-07 14:38:30 -0500},
217     Date-Modified = {2011-12-07 14:38:30 -0500},
218     Doi = {10.1021/jp048434u},
219     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp048434u},
220     Journal = {The Journal of Physical Chemistry B},
221     Number = {40},
222     Pages = {15856-15864},
223     Title = {Quantum-Chemical and Force-Field Investigations of Ice Ih:  Computation of Proton-Ordered Structures and Prediction of Their Lattice Energies},
224     Url = {http://pubs.acs.org/doi/abs/10.1021/jp048434u},
225     Volume = {108},
226     Year = {2004},
227     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp048434u},
228     Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp048434u}}
229    
230     @article{Meineke:2005gd,
231     Abstract = {OOPSE is a new molecular dynamics simulation program
232     that is capable of efficiently integrating equations
233     of motion for atom types with orientational degrees
234     of freedom (e.g. #sticky# atoms and point
235     dipoles). Transition metals can also be simulated
236     using the embedded atom method (EAM) potential
237     included in the code. Parallel simulations are
238     carried out using the force-based decomposition
239     method. Simulations are specified using a very
240     simple C-based meta-data language. A number of
241     advanced integrators are included, and the basic
242     integrator for orientational dynamics provides
243     substantial improvements over older quaternion-based
244     schemes.},
245     Address = {111 RIVER ST, HOBOKEN, NJ 07030 USA},
246     Author = {Meineke, M. A. and Vardeman, C. F. and Lin, T and Fennell, CJ and Gezelter, J. D.},
247     Date-Added = {2011-12-07 13:33:04 -0500},
248     Date-Modified = {2011-12-07 13:33:04 -0500},
249     Doi = {DOI 10.1002/jcc.20161},
250     Isi = {000226558200006},
251     Isi-Recid = {142688207},
252     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},
253     Journal = {J. Comput. Chem.},
254     Keywords = {OOPSE; molecular dynamics},
255     Month = feb,
256     Number = {3},
257     Pages = {252-271},
258     Publisher = {JOHN WILEY \& SONS INC},
259     Times-Cited = {9},
260     Title = {OOPSE: An object-oriented parallel simulation engine for molecular dynamics},
261     Volume = {26},
262     Year = {2005},
263     Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000226558200006},
264     Bdsk-Url-2 = {http://dx.doi.org/10.1002/jcc.20161}}
265    
266 skuang 3773 @article{hoover85,
267     Author = {W.~G. Hoover},
268     Date-Added = {2011-12-06 14:23:41 -0500},
269     Date-Modified = {2011-12-06 14:23:41 -0500},
270     Journal = pra,
271     Pages = 1695,
272     Title = {Canonical dynamics: Equilibrium phase-space distributions},
273     Volume = 31,
274     Year = 1985}
275    
276 skuang 3771 @article{Maginn:2010,
277     Abstract = {The reverse nonequilibrium molecular dynamics
278     (RNEMD) method calculates the shear viscosity of a
279     fluid by imposing a nonphysical exchange of momentum
280     and measuring the resulting shear velocity
281     gradient. In this study we investigate the range of
282     momentum flux values over which RNEMD yields usable
283     (linear) velocity gradients. We find that nonlinear
284     velocity profiles result primarily from gradients in
285     fluid temperature and density. The temperature
286     gradient results from conversion of heat into bulk
287     kinetic energy, which is transformed back into heat
288     elsewhere via viscous heating. An expression is
289     derived to predict the temperature profile resulting
290     from a specified momentum flux for a given fluid and
291     simulation cell. Although primarily bounded above,
292     we also describe milder low-flux limitations. RNEMD
293     results for a Lennard-Jones fluid agree with
294     equilibrium molecular dynamics and conventional
295     nonequilibrium molecular dynamics calculations at
296     low shear, but RNEMD underpredicts viscosity
297     relative to conventional NEMD at high shear.},
298     Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
299     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.},
300     Article-Number = {014103},
301     Author = {Tenney, Craig M. and Maginn, Edward J.},
302     Author-Email = {ed@nd.edu},
303     Date-Added = {2011-12-05 18:29:08 -0500},
304     Date-Modified = {2011-12-05 18:29:08 -0500},
305     Doc-Delivery-Number = {542DQ},
306     Doi = {10.1063/1.3276454},
307     Funding-Acknowledgement = {U.S. Department of Energy {[}DE-FG36-08G088020]},
308     Funding-Text = {Support for this work was provided by the U.S. Department of Energy (Grant No. DE-FG36-08G088020)},
309     Issn = {0021-9606},
310     Journal = {J. Chem. Phys.},
311     Journal-Iso = {J. Chem. Phys.},
312     Keywords = {Lennard-Jones potential; molecular dynamics method; Navier-Stokes equations; viscosity},
313     Keywords-Plus = {CURRENT AUTOCORRELATION-FUNCTION; IONIC LIQUID; SIMULATIONS; TEMPERATURE},
314     Language = {English},
315     Month = {JAN 7},
316     Number = {1},
317     Number-Of-Cited-References = {20},
318     Pages = {014103},
319     Publisher = {AMER INST PHYSICS},
320     Subject-Category = {Physics, Atomic, Molecular \& Chemical},
321     Times-Cited = {0},
322     Title = {Limitations and recommendations for the calculation of shear viscosity using reverse nonequilibrium molecular dynamics},
323     Type = {Article},
324     Unique-Id = {ISI:000273472300004},
325     Volume = {132},
326     Year = {2010},
327     Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3276454}}
328    
329     @article{ISI:000080382700030,
330     Abstract = {A nonequilibrium method for calculating the shear
331     viscosity is presented. It reverses the
332     cause-and-effect picture customarily used in
333     nonequilibrium molecular dynamics: the effect, the
334     momentum flux or stress, is imposed, whereas the
335     cause, the velocity gradient or shear rate, is
336     obtained from the simulation. It differs from other
337     Norton-ensemble methods by the way in which the
338     steady-state momentum flux is maintained. This
339     method involves a simple exchange of particle
340     momenta, which is easy to implement. Moreover, it
341     can be made to conserve the total energy as well as
342     the total linear momentum, so no coupling to an
343     external temperature bath is needed. The resulting
344     raw data, the velocity profile, is a robust and
345     rapidly converging property. The method is tested on
346     the Lennard-Jones fluid near its triple point. It
347     yields a viscosity of 3.2-3.3, in Lennard-Jones
348     reduced units, in agreement with literature
349     results. {[}S1063-651X(99)03105-0].},
350     Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA},
351     Affiliation = {Muller-Plathe, F (Reprint Author), Max Planck Inst Polymerforsch, Ackermannweg 10, D-55128 Mainz, Germany. Max Planck Inst Polymerforsch, D-55128 Mainz, Germany.},
352     Author = {M\"{u}ller-Plathe, F},
353     Date-Added = {2011-12-05 18:18:37 -0500},
354     Date-Modified = {2011-12-05 18:18:37 -0500},
355     Doc-Delivery-Number = {197TX},
356     Issn = {1063-651X},
357     Journal = {Phys. Rev. E},
358     Journal-Iso = {Phys. Rev. E},
359     Language = {English},
360     Month = {MAY},
361     Number = {5, Part A},
362     Number-Of-Cited-References = {17},
363     Pages = {4894-4898},
364     Publisher = {AMERICAN PHYSICAL SOC},
365     Subject-Category = {Physics, Fluids \& Plasmas; Physics, Mathematical},
366     Times-Cited = {57},
367     Title = {Reversing the perturbation in nonequilibrium molecular dynamics: An easy way to calculate the shear viscosity of fluids},
368     Type = {Article},
369     Unique-Id = {ISI:000080382700030},
370     Volume = {59},
371     Year = {1999}}
372    
373     @article{MullerPlathe:1997xw,
374     Abstract = {A nonequilibrium molecular dynamics method for
375     calculating the thermal conductivity is
376     presented. It reverses the usual cause and effect
377     picture. The ''effect,'' the heat flux, is imposed
378     on the system and the ''cause,'' the temperature
379     gradient is obtained from the simulation. Besides
380     being very simple to implement, the scheme offers
381     several advantages such as compatibility with
382     periodic boundary conditions, conservation of total
383     energy and total linear momentum, and the sampling
384     of a rapidly converging quantity (temperature
385     gradient) rather than a slowly converging one (heat
386     flux). The scheme is tested on the Lennard-Jones
387     fluid. (C) 1997 American Institute of Physics.},
388     Address = {WOODBURY},
389     Author = {M\"{u}ller-Plathe, F.},
390     Cited-Reference-Count = {13},
391     Date = {APR 8},
392     Date-Added = {2011-12-05 18:18:37 -0500},
393     Date-Modified = {2011-12-05 18:18:37 -0500},
394     Document-Type = {Article},
395     Isi = {ISI:A1997WR62000032},
396     Isi-Document-Delivery-Number = {WR620},
397     Iso-Source-Abbreviation = {J. Chem. Phys.},
398     Issn = {0021-9606},
399     Journal = {J. Chem. Phys.},
400     Language = {English},
401     Month = {Apr},
402     Number = {14},
403     Page-Count = {4},
404     Pages = {6082--6085},
405     Publication-Type = {J},
406     Publisher = {AMER INST PHYSICS},
407     Publisher-Address = {CIRCULATION FULFILLMENT DIV, 500 SUNNYSIDE BLVD, WOODBURY, NY 11797-2999},
408     Reprint-Address = {MullerPlathe, F, MAX PLANCK INST POLYMER RES, D-55128 MAINZ, GERMANY.},
409     Source = {J CHEM PHYS},
410     Subject-Category = {Physics, Atomic, Molecular & Chemical},
411     Times-Cited = {106},
412     Title = {A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity},
413     Volume = {106},
414     Year = {1997}}
415    
416 skuang 3770 @article{priezjev:204704,
417     Author = {Nikolai V. Priezjev},
418     Date-Added = {2011-11-28 14:39:18 -0500},
419     Date-Modified = {2011-11-28 14:39:18 -0500},
420     Doi = {10.1063/1.3663384},
421     Eid = {204704},
422     Journal = {The Journal of Chemical Physics},
423     Keywords = {channel flow; diffusion; flow simulation; hydrodynamics; molecular dynamics method; pattern formation; random processes; shear flow; slip flow; wetting},
424     Number = {20},
425     Numpages = {9},
426     Pages = {204704},
427     Publisher = {AIP},
428     Title = {Molecular diffusion and slip boundary conditions at smooth surfaces with periodic and random nanoscale textures},
429     Url = {http://link.aip.org/link/?JCP/135/204704/1},
430     Volume = {135},
431     Year = {2011},
432     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/135/204704/1},
433     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3663384}}
434    
435     @article{bryk:10258,
436     Author = {Taras Bryk and A. D. J. Haymet},
437     Date-Added = {2011-11-22 17:06:35 -0500},
438     Date-Modified = {2011-11-22 17:06:35 -0500},
439     Doi = {10.1063/1.1519538},
440     Journal = {The Journal of Chemical Physics},
441     Keywords = {liquid structure; molecular dynamics method; water; ice; interface structure},
442     Number = {22},
443     Pages = {10258-10268},
444     Publisher = {AIP},
445     Title = {Ice 1h/water interface of the SPC/E model: Molecular dynamics simulations of the equilibrium basal and prism interfaces},
446     Url = {http://link.aip.org/link/?JCP/117/10258/1},
447     Volume = {117},
448     Year = {2002},
449     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/117/10258/1},
450     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1519538}}
451    
452     @article{kuang:164101,
453     Author = {Shenyu Kuang and J. Daniel Gezelter},
454     Date-Added = {2011-11-18 15:32:23 -0500},
455     Date-Modified = {2011-11-18 15:32:23 -0500},
456     Doi = {10.1063/1.3499947},
457     Eid = {164101},
458     Journal = {J. Chem. Phys.},
459     Keywords = {linear momentum; molecular dynamics method; thermal conductivity; total energy; viscosity},
460     Number = {16},
461     Numpages = {9},
462     Pages = {164101},
463     Publisher = {AIP},
464     Title = {A gentler approach to RNEMD: Nonisotropic velocity scaling for computing thermal conductivity and shear viscosity},
465     Url = {http://link.aip.org/link/?JCP/133/164101/1},
466     Volume = {133},
467     Year = {2010},
468     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/133/164101/1},
469     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3499947}}
470    
471     @misc{openmd,
472     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},
473     Date-Added = {2011-11-18 15:32:23 -0500},
474     Date-Modified = {2011-11-18 15:32:23 -0500},
475     Howpublished = {Available at {\tt http://openmd.net}},
476     Title = {{OpenMD, an open source engine for molecular dynamics}}}
477    
478 skuang 3771 @article{kuang:AuThl,
479 skuang 3770 Author = {Kuang, Shenyu and Gezelter, J. Daniel},
480     Date-Added = {2011-11-18 13:03:06 -0500},
481 skuang 3771 Date-Modified = {2011-12-05 17:58:01 -0500},
482 skuang 3770 Doi = {10.1021/jp2073478},
483     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp2073478},
484     Journal = {The Journal of Physical Chemistry C},
485     Number = {45},
486     Pages = {22475-22483},
487     Title = {Simulating Interfacial Thermal Conductance at Metal-Solvent Interfaces: The Role of Chemical Capping Agents},
488     Url = {http://pubs.acs.org/doi/abs/10.1021/jp2073478},
489     Volume = {115},
490     Year = {2011},
491     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp2073478},
492     Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp2073478}}
493    
494     @article{10.1063/1.2772547,
495     Author = {Hideo Kaburaki and Ju Li and Sidney Yip and Hajime Kimizuka},
496     Coden = {JAPIAU},
497     Date-Added = {2011-11-01 16:46:32 -0400},
498     Date-Modified = {2011-11-01 16:46:32 -0400},
499     Doi = {DOI:10.1063/1.2772547},
500     Eissn = {10897550},
501     Issn = {00218979},
502     Keywords = {argon; Lennard-Jones potential; phonons; thermal conductivity;},
503     Number = {4},
504     Pages = {043514},
505     Publisher = {AIP},
506     Title = {Dynamical thermal conductivity of argon crystal},
507     Url = {http://dx.doi.org/10.1063/1.2772547},
508     Volume = {102},
509     Year = {2007},
510     Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2772547}}
511    
512     @article{PhysRevLett.82.4671,
513     Author = {Barrat, Jean-Louis and Bocquet, Lyd\'eric},
514     Date-Added = {2011-11-01 16:44:29 -0400},
515     Date-Modified = {2011-11-01 16:44:29 -0400},
516     Doi = {10.1103/PhysRevLett.82.4671},
517     Issue = {23},
518     Journal = {Phys. Rev. Lett.},
519     Month = {Jun},
520     Pages = {4671--4674},
521     Publisher = {American Physical Society},
522     Title = {Large Slip Effect at a Nonwetting Fluid-Solid Interface},
523     Url = {http://link.aps.org/doi/10.1103/PhysRevLett.82.4671},
524     Volume = {82},
525     Year = {1999},
526     Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.82.4671},
527     Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.82.4671}}
528    
529     @article{10.1063/1.1610442,
530     Author = {J. R. Schmidt and J. L. Skinner},
531     Coden = {JCPSA6},
532     Date-Added = {2011-10-13 16:28:43 -0400},
533     Date-Modified = {2011-10-13 16:28:43 -0400},
534     Doi = {DOI:10.1063/1.1610442},
535     Eissn = {10897690},
536     Issn = {00219606},
537     Keywords = {hydrodynamics; Brownian motion; molecular dynamics method; diffusion;},
538     Number = {15},
539     Pages = {8062-8068},
540     Publisher = {AIP},
541     Title = {Hydrodynamic boundary conditions, the Stokes?Einstein law, and long-time tails in the Brownian limit},
542     Url = {http://dx.doi.org/10.1063/1.1610442},
543     Volume = {119},
544     Year = {2003},
545     Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1610442}}
546    
547     @article{10.1063/1.3274802,
548     Author = {Ting Chen and Berend Smit and Alexis T. Bell},
549     Coden = {JCPSA6},
550     Doi = {DOI:10.1063/1.3274802},
551     Eissn = {10897690},
552     Issn = {00219606},
553     Keywords = {fluctuations; molecular dynamics method; viscosity;},
554     Number = {24},
555     Pages = {246101},
556     Publisher = {AIP},
557     Title = {Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities?},
558     Url = {http://dx.doi.org/doi/10.1063/1.3274802},
559     Volume = {131},
560     Year = {2009},
561     Bdsk-Url-1 = {http://dx.doi.org/doi/10.1063/1.3274802},
562     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3274802}}