System Size and Control Parameter Effects in Reverse Perturbation Nonequilibrium Molecular Dynamics
Raymond D. Mountain
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 to obtain linear temperature or momentum profiles, a 500 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.
Journal of Chemical Physics
Lennard-Jones, liquid, nonequilibrium, shear viscosity, thermal conductivity, transport coefficients
System Size and Control Parameter Effects in Reverse Perturbation Nonequilibrium Molecular Dynamics, Journal of Chemical Physics
(Accessed December 10, 2023)