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@article{Maginn:2010, |
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Abstract = {The reverse nonequilibrium molecular dynamics |
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(RNEMD) method calculates the shear viscosity of a |
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fluid by imposing a nonphysical exchange of momentum |
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and measuring the resulting shear velocity |
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gradient. In this study we investigate the range of |
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momentum flux values over which RNEMD yields usable |
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(linear) velocity gradients. We find that nonlinear |
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velocity profiles result primarily from gradients in |
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fluid temperature and density. The temperature |
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gradient results from conversion of heat into bulk |
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kinetic energy, which is transformed back into heat |
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elsewhere via viscous heating. An expression is |
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derived to predict the temperature profile resulting |
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from a specified momentum flux for a given fluid and |
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simulation cell. Although primarily bounded above, |
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we also describe milder low-flux limitations. RNEMD |
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results for a Lennard-Jones fluid agree with |
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equilibrium molecular dynamics and conventional |
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nonequilibrium molecular dynamics calculations at |
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low shear, but RNEMD underpredicts viscosity |
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relative to conventional NEMD at high shear.}, |
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Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, |
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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.}, |
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Article-Number = {014103}, |
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Author = {Tenney, Craig M. and Maginn, Edward J.}, |
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Author-Email = {ed@nd.edu}, |
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Date-Added = {2011-12-05 18:29:08 -0500}, |
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Date-Modified = {2011-12-05 18:29:08 -0500}, |
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Doc-Delivery-Number = {542DQ}, |
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Doi = {10.1063/1.3276454}, |
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Funding-Acknowledgement = {U.S. Department of Energy {[}DE-FG36-08G088020]}, |
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Funding-Text = {Support for this work was provided by the U.S. Department of Energy (Grant No. DE-FG36-08G088020)}, |
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Issn = {0021-9606}, |
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Journal = {J. Chem. Phys.}, |
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Journal-Iso = {J. Chem. Phys.}, |
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Keywords = {Lennard-Jones potential; molecular dynamics method; Navier-Stokes equations; viscosity}, |
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Keywords-Plus = {CURRENT AUTOCORRELATION-FUNCTION; IONIC LIQUID; SIMULATIONS; TEMPERATURE}, |
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Language = {English}, |
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Month = {JAN 7}, |
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Number = {1}, |
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Number-Of-Cited-References = {20}, |
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Pages = {014103}, |
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Publisher = {AMER INST PHYSICS}, |
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Subject-Category = {Physics, Atomic, Molecular \& Chemical}, |
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Times-Cited = {0}, |
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Title = {Limitations and recommendations for the calculation of shear viscosity using reverse nonequilibrium molecular dynamics}, |
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Type = {Article}, |
| 60 |
Unique-Id = {ISI:000273472300004}, |
| 61 |
Volume = {132}, |
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Year = {2010}, |
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Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3276454}} |
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|
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@article{ISI:000080382700030, |
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Abstract = {A nonequilibrium method for calculating the shear |
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viscosity is presented. It reverses the |
| 68 |
cause-and-effect picture customarily used in |
| 69 |
nonequilibrium molecular dynamics: the effect, the |
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momentum flux or stress, is imposed, whereas the |
| 71 |
cause, the velocity gradient or shear rate, is |
| 72 |
obtained from the simulation. It differs from other |
| 73 |
Norton-ensemble methods by the way in which the |
| 74 |
steady-state momentum flux is maintained. This |
| 75 |
method involves a simple exchange of particle |
| 76 |
momenta, which is easy to implement. Moreover, it |
| 77 |
can be made to conserve the total energy as well as |
| 78 |
the total linear momentum, so no coupling to an |
| 79 |
external temperature bath is needed. The resulting |
| 80 |
raw data, the velocity profile, is a robust and |
| 81 |
rapidly converging property. The method is tested on |
| 82 |
the Lennard-Jones fluid near its triple point. It |
| 83 |
yields a viscosity of 3.2-3.3, in Lennard-Jones |
| 84 |
reduced units, in agreement with literature |
| 85 |
results. {[}S1063-651X(99)03105-0].}, |
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Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA}, |
| 87 |
Affiliation = {Muller-Plathe, F (Reprint Author), Max Planck Inst Polymerforsch, Ackermannweg 10, D-55128 Mainz, Germany. Max Planck Inst Polymerforsch, D-55128 Mainz, Germany.}, |
| 88 |
Author = {M\"{u}ller-Plathe, F}, |
| 89 |
Date-Added = {2011-12-05 18:18:37 -0500}, |
| 90 |
Date-Modified = {2011-12-05 18:18:37 -0500}, |
| 91 |
Doc-Delivery-Number = {197TX}, |
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Issn = {1063-651X}, |
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Journal = {Phys. Rev. E}, |
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Journal-Iso = {Phys. Rev. E}, |
| 95 |
Language = {English}, |
| 96 |
Month = {MAY}, |
| 97 |
Number = {5, Part A}, |
| 98 |
Number-Of-Cited-References = {17}, |
| 99 |
Pages = {4894-4898}, |
| 100 |
Publisher = {AMERICAN PHYSICAL SOC}, |
| 101 |
Subject-Category = {Physics, Fluids \& Plasmas; Physics, Mathematical}, |
| 102 |
Times-Cited = {57}, |
| 103 |
Title = {Reversing the perturbation in nonequilibrium molecular dynamics: An easy way to calculate the shear viscosity of fluids}, |
| 104 |
Type = {Article}, |
| 105 |
Unique-Id = {ISI:000080382700030}, |
| 106 |
Volume = {59}, |
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Year = {1999}} |
| 108 |
|
| 109 |
@article{MullerPlathe:1997xw, |
| 110 |
Abstract = {A nonequilibrium molecular dynamics method for |
| 111 |
calculating the thermal conductivity is |
| 112 |
presented. It reverses the usual cause and effect |
| 113 |
picture. The ''effect,'' the heat flux, is imposed |
| 114 |
on the system and the ''cause,'' the temperature |
| 115 |
gradient is obtained from the simulation. Besides |
| 116 |
being very simple to implement, the scheme offers |
| 117 |
several advantages such as compatibility with |
| 118 |
periodic boundary conditions, conservation of total |
| 119 |
energy and total linear momentum, and the sampling |
| 120 |
of a rapidly converging quantity (temperature |
| 121 |
gradient) rather than a slowly converging one (heat |
| 122 |
flux). The scheme is tested on the Lennard-Jones |
| 123 |
fluid. (C) 1997 American Institute of Physics.}, |
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Address = {WOODBURY}, |
| 125 |
Author = {M\"{u}ller-Plathe, F.}, |
| 126 |
Cited-Reference-Count = {13}, |
| 127 |
Date = {APR 8}, |
| 128 |
Date-Added = {2011-12-05 18:18:37 -0500}, |
| 129 |
Date-Modified = {2011-12-05 18:18:37 -0500}, |
| 130 |
Document-Type = {Article}, |
| 131 |
Isi = {ISI:A1997WR62000032}, |
| 132 |
Isi-Document-Delivery-Number = {WR620}, |
| 133 |
Iso-Source-Abbreviation = {J. Chem. Phys.}, |
| 134 |
Issn = {0021-9606}, |
| 135 |
Journal = {J. Chem. Phys.}, |
| 136 |
Language = {English}, |
| 137 |
Month = {Apr}, |
| 138 |
Number = {14}, |
| 139 |
Page-Count = {4}, |
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Pages = {6082--6085}, |
| 141 |
Publication-Type = {J}, |
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Publisher = {AMER INST PHYSICS}, |
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Publisher-Address = {CIRCULATION FULFILLMENT DIV, 500 SUNNYSIDE BLVD, WOODBURY, NY 11797-2999}, |
| 144 |
Reprint-Address = {MullerPlathe, F, MAX PLANCK INST POLYMER RES, D-55128 MAINZ, GERMANY.}, |
| 145 |
Source = {J CHEM PHYS}, |
| 146 |
Subject-Category = {Physics, Atomic, Molecular & Chemical}, |
| 147 |
Times-Cited = {106}, |
| 148 |
Title = {A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity}, |
| 149 |
Volume = {106}, |
| 150 |
Year = {1997}} |
| 151 |
|
| 152 |
@article{priezjev:204704, |
| 153 |
Author = {Nikolai V. Priezjev}, |
| 154 |
Date-Added = {2011-11-28 14:39:18 -0500}, |
| 155 |
Date-Modified = {2011-11-28 14:39:18 -0500}, |
| 156 |
Doi = {10.1063/1.3663384}, |
| 157 |
Eid = {204704}, |
| 158 |
Journal = {The Journal of Chemical Physics}, |
| 159 |
Keywords = {channel flow; diffusion; flow simulation; hydrodynamics; molecular dynamics method; pattern formation; random processes; shear flow; slip flow; wetting}, |
| 160 |
Number = {20}, |
| 161 |
Numpages = {9}, |
| 162 |
Pages = {204704}, |
| 163 |
Publisher = {AIP}, |
| 164 |
Title = {Molecular diffusion and slip boundary conditions at smooth surfaces with periodic and random nanoscale textures}, |
| 165 |
Url = {http://link.aip.org/link/?JCP/135/204704/1}, |
| 166 |
Volume = {135}, |
| 167 |
Year = {2011}, |
| 168 |
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/135/204704/1}, |
| 169 |
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3663384}} |
| 170 |
|
| 171 |
@article{bryk:10258, |
| 172 |
Author = {Taras Bryk and A. D. J. Haymet}, |
| 173 |
Date-Added = {2011-11-22 17:06:35 -0500}, |
| 174 |
Date-Modified = {2011-11-22 17:06:35 -0500}, |
| 175 |
Doi = {10.1063/1.1519538}, |
| 176 |
Journal = {The Journal of Chemical Physics}, |
| 177 |
Keywords = {liquid structure; molecular dynamics method; water; ice; interface structure}, |
| 178 |
Number = {22}, |
| 179 |
Pages = {10258-10268}, |
| 180 |
Publisher = {AIP}, |
| 181 |
Title = {Ice 1h/water interface of the SPC/E model: Molecular dynamics simulations of the equilibrium basal and prism interfaces}, |
| 182 |
Url = {http://link.aip.org/link/?JCP/117/10258/1}, |
| 183 |
Volume = {117}, |
| 184 |
Year = {2002}, |
| 185 |
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/117/10258/1}, |
| 186 |
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1519538}} |
| 187 |
|
| 188 |
@article{kuang:164101, |
| 189 |
Author = {Shenyu Kuang and J. Daniel Gezelter}, |
| 190 |
Date-Added = {2011-11-18 15:32:23 -0500}, |
| 191 |
Date-Modified = {2011-11-18 15:32:23 -0500}, |
| 192 |
Doi = {10.1063/1.3499947}, |
| 193 |
Eid = {164101}, |
| 194 |
Journal = {J. Chem. Phys.}, |
| 195 |
Keywords = {linear momentum; molecular dynamics method; thermal conductivity; total energy; viscosity}, |
| 196 |
Number = {16}, |
| 197 |
Numpages = {9}, |
| 198 |
Pages = {164101}, |
| 199 |
Publisher = {AIP}, |
| 200 |
Title = {A gentler approach to RNEMD: Nonisotropic velocity scaling for computing thermal conductivity and shear viscosity}, |
| 201 |
Url = {http://link.aip.org/link/?JCP/133/164101/1}, |
| 202 |
Volume = {133}, |
| 203 |
Year = {2010}, |
| 204 |
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/133/164101/1}, |
| 205 |
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3499947}} |
| 206 |
|
| 207 |
@misc{openmd, |
| 208 |
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}, |
| 209 |
Date-Added = {2011-11-18 15:32:23 -0500}, |
| 210 |
Date-Modified = {2011-11-18 15:32:23 -0500}, |
| 211 |
Howpublished = {Available at {\tt http://openmd.net}}, |
| 212 |
Title = {{OpenMD, an open source engine for molecular dynamics}}} |
| 213 |
|
| 214 |
@article{kuang:AuThl, |
| 215 |
Author = {Kuang, Shenyu and Gezelter, J. Daniel}, |
| 216 |
Date-Added = {2011-11-18 13:03:06 -0500}, |
| 217 |
Date-Modified = {2011-12-05 17:58:01 -0500}, |
| 218 |
Doi = {10.1021/jp2073478}, |
| 219 |
Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp2073478}, |
| 220 |
Journal = {The Journal of Physical Chemistry C}, |
| 221 |
Number = {45}, |
| 222 |
Pages = {22475-22483}, |
| 223 |
Title = {Simulating Interfacial Thermal Conductance at Metal-Solvent Interfaces: The Role of Chemical Capping Agents}, |
| 224 |
Url = {http://pubs.acs.org/doi/abs/10.1021/jp2073478}, |
| 225 |
Volume = {115}, |
| 226 |
Year = {2011}, |
| 227 |
Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp2073478}, |
| 228 |
Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp2073478}} |
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@article{10.1063/1.2772547, |
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Author = {Hideo Kaburaki and Ju Li and Sidney Yip and Hajime Kimizuka}, |
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Coden = {JAPIAU}, |
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Date-Added = {2011-11-01 16:46:32 -0400}, |
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Date-Modified = {2011-11-01 16:46:32 -0400}, |
| 235 |
Doi = {DOI:10.1063/1.2772547}, |
| 236 |
Eissn = {10897550}, |
| 237 |
Issn = {00218979}, |
| 238 |
Keywords = {argon; Lennard-Jones potential; phonons; thermal conductivity;}, |
| 239 |
Number = {4}, |
| 240 |
Pages = {043514}, |
| 241 |
Publisher = {AIP}, |
| 242 |
Title = {Dynamical thermal conductivity of argon crystal}, |
| 243 |
Url = {http://dx.doi.org/10.1063/1.2772547}, |
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Volume = {102}, |
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Year = {2007}, |
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Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2772547}} |
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@article{PhysRevLett.82.4671, |
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Author = {Barrat, Jean-Louis and Bocquet, Lyd\'eric}, |
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Date-Added = {2011-11-01 16:44:29 -0400}, |
| 251 |
Date-Modified = {2011-11-01 16:44:29 -0400}, |
| 252 |
Doi = {10.1103/PhysRevLett.82.4671}, |
| 253 |
Issue = {23}, |
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Journal = {Phys. Rev. Lett.}, |
| 255 |
Month = {Jun}, |
| 256 |
Pages = {4671--4674}, |
| 257 |
Publisher = {American Physical Society}, |
| 258 |
Title = {Large Slip Effect at a Nonwetting Fluid-Solid Interface}, |
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Url = {http://link.aps.org/doi/10.1103/PhysRevLett.82.4671}, |
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Volume = {82}, |
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Year = {1999}, |
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Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.82.4671}, |
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Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.82.4671}} |
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@article{10.1063/1.1610442, |
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Author = {J. R. Schmidt and J. L. Skinner}, |
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Coden = {JCPSA6}, |
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Date-Added = {2011-10-13 16:28:43 -0400}, |
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Date-Modified = {2011-10-13 16:28:43 -0400}, |
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Doi = {DOI:10.1063/1.1610442}, |
| 271 |
Eissn = {10897690}, |
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Issn = {00219606}, |
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Keywords = {hydrodynamics; Brownian motion; molecular dynamics method; diffusion;}, |
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Number = {15}, |
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Pages = {8062-8068}, |
| 276 |
Publisher = {AIP}, |
| 277 |
Title = {Hydrodynamic boundary conditions, the Stokes?Einstein law, and long-time tails in the Brownian limit}, |
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Url = {http://dx.doi.org/10.1063/1.1610442}, |
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Volume = {119}, |
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Year = {2003}, |
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Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1610442}} |
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@article{10.1063/1.3274802, |
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Author = {Ting Chen and Berend Smit and Alexis T. Bell}, |
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Coden = {JCPSA6}, |
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Doi = {DOI:10.1063/1.3274802}, |
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Eissn = {10897690}, |
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Issn = {00219606}, |
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Keywords = {fluctuations; molecular dynamics method; viscosity;}, |
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Number = {24}, |
| 291 |
Pages = {246101}, |
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Publisher = {AIP}, |
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Title = {Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities?}, |
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Url = {http://dx.doi.org/doi/10.1063/1.3274802}, |
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Year = {2009}, |
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