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Published on: July 19, 2019
System size and control parameter effects in reverse perturbation nonequilibrium molecular dynamics
1Physical and Chemical Properties Division, National Institutes of Standards and Technology, Gaithersburg, Maryland 20899-8380, USA. raymond.mountain@nist.gov
Abstract:
The issue of system size effects in the reverse perturbation nonequilibrium molecular dynamics method for determining transport coefficients of fluids is examined for the case of the Lennard-Jones model. It is found that when adequate precautions are observed in obtaining linear temperature or momentum profiles, a 250 atom system is adequate for determining the thermal conductivity and the shear viscosity. Also, a means of determining the uncertainties in the transport coefficients is described. The conclusion is that this method is computationally competitive with other simulation methods for estimating transport coefficients.
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