How reliable is the HMSA integral equation for the pair structure of supercooled and amorphous mixtures?

Abstract

Accurate molecular dynamics (MD) calculations on highly asymmetric Lennard-Jones mixtures have been performed to check in rather extreme cases the ability of the self-consistent HMSA integral equation to predict the pair correlations in supercooled and glassy mixtures. We find that, in the supercooled region, the HMSA is a reasonable approximation for the structural properties and thermodynamic properties, but systematic deviations from MD data appear when the glass transition is approached.