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@article{ISI:000273472300004, |
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Abstract = {{The reverse nonequilibrium molecular dynamics (RNEMD) method calculates |
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the shear viscosity of a fluid by imposing a nonphysical exchange of |
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momentum and measuring the resulting shear velocity gradient. In this |
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study we investigate the range of momentum flux values over which RNEMD |
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yields usable (linear) velocity gradients. We find that nonlinear |
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velocity profiles result primarily from gradients in fluid temperature |
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and density. The temperature gradient results from conversion of heat |
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into bulk kinetic energy, which is transformed back into heat elsewhere |
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via viscous heating. An expression is derived to predict the |
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temperature profile resulting from a specified momentum flux for a |
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given fluid and simulation cell. Although primarily bounded above, we |
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also describe milder low-flux limitations. RNEMD results for a |
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Lennard-Jones fluid agree with equilibrium molecular dynamics and |
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conventional nonequilibrium molecular dynamics calculations at low |
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shear, but RNEMD underpredicts viscosity relative to conventional NEMD |
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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 = {2010-03-09 13:08:41 -0500}, |
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Date-Modified = {2010-03-09 13:08:41 -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 = {{JOURNAL OF CHEMICAL PHYSICS}}, |
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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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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}}, |
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Unique-Id = {{ISI:000273472300004}}, |
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Volume = {{132}}, |
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Year = {{2010}}, |
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Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3276454%7D}} |
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@article{ISI:A1992HX37800010, |
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Abstract = {{The regrowth velocity of a crystal from a melt depends on contributions |
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from the thermal conductivity, heat gradient, and latent heat. The |
