A generalized soft-sphere model for Monte Carlo simulation

Abstract

A new collision model, called the generalized soft-sphere (GSS) model, is introduced. It employs the same total cross section as the generalized hard-sphere (GHS) model, whereas the deflection angle is calculated by the soft-sphere scattering model. In virtue of a two-term formula given to fit the numerical solutions of collision integrals for the Lennard-Jones (6-12) potential and for the Stockmayer potential, the parameters of the GSS model are determined explicitly. Coefficients of viscosity, self-diffusion and diffusion predicted by the GSS model compare quite well with measured data for both polar and non-polar molecules over a wide temperature range