Molecular Dynamics Study on Transport Properties of Fluids

Abstract A molecular dynamics “experiment” has been performed for a system of 216 molecules interacting through a modified Lennard-Jones-type potential. The velocity autocorrelation functions and associated self-diffusion coefficients were computed for varying degrees of the steepness of the repulsive part in the pair potential. The dependence of these quantities upon the hardness of the core, and then the applicability of a perturbation approach to the transport theory, was elucidated. The computed self-diffusion coefficients were compared with the prediction of the Rice-Allnatt theory.