One Molecular Fluid Approximation for Diatomic Fluid Mixtures

摘要

We investigate a one component molecular fluid approximation for conformally similar molecules. We test this scheme on (two) mixtures of rigid homonuclear diatomic Lennard-Jones (LJ) fluids for which a limited amount of information from molecular dynamics simulations is available. For two components of approximately equal bond length but different LJ parameters our results compare favorably with the machine computations. From the very few simulation data available for equimolar mixtures of molecules differing only in their bond lengths we cannot reach any firm conclusion. Alternative procedures for treating general molecular fluid mixtures are discussed.