System size and control parameter effects in reverse perturbation nonequilibrium molecular dynamics.
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.
Mountain
Raymond D
RD
Physical and Chemical Properties Division, National Institutes of Standards and Technology, Gaithersburg, Maryland 20899-8380, USA. raymond.mountain@nist.gov