Structural and dynamical properties of liquid–liquid interfaces: A systematic molecular dynamics study

Abstract

We examine the effect of different model potential parameters on several structural and dynamical properties of a liquid–liquid (L/L) interface by molecular dynamics (MD) simulations. Additionally, the influence of the particle masses is explored. The L/L system consists of two-model Lennard–Jones (LJ) species (called Ar1 and Ar2). It was investigated for four different variations of either the σ- or ϵ-parameter up to a complete elimination of the attractive part between the unlike species. The changes in structural properties such as interfacial widths and interfacial tensions are studied. The dynamical behavior is investigated in terms of the self-diffusion coefficient D s, which is estimated for both species in the bulk and near-interface regions via the Green–Kubo method. The effect of varying the relative particle masses is examined.