Molecular dynamics simulation of dense fluid methane

Abstract

A molecular dynamics study of methane in the liquid and gaseous states is reported. Systems studied consists of 108 and 500 particles interacting with a site-site exp-6 potential due to Williams. Thermodynamic properties (configurational energy, pressure and specific heat), mean-squared force, mean-squared torque, self-diffusion coefficient, site-site correlation functions (g cc, g ch, g hh), partial structure factors (S cc, S ch, S hh) and total structure factor (for CD4) are calculated. The thermodynamic properties, meansquared torques and self-diffusion coefficients are in good agreement with experiment.