Structure and thermodynamics of molecular liquid mixtures

Abstract

In this paper we report molecular dynamics simulation results for equimolar mixtures of argon and nitrogen, and argon and oxygen. We have used the site-site Lennard-Jones (12 : 6) diatomic potential for oxygen and nitrogen and the Lennard-Jones (12 : 6) atomic potential for argon. Excess molar properties obtained from simulations and the theory of Fischer and Lago are found to be in good agreement while differing from experimental results and also from the perturbation calculations of Enciso and Lombardero. Local structure in these mixtures has also been studied and it is shown that the effect of attractive forces on the local structure in molecular fluids is small.