Anomalous Behavior of Diffusion Coefficients near the Critical Point from Molecular Simulation

Abstract

To study the behavior of diffusion coefficients near the critical point of argon-krypton mixtures, molecular dynamics simulations were performed. Two-dimensional Lennard-Jones molecular simulation was employed to reduce the effect of periodic boundary conditions near the critical point.Simulation showed a qualitative decrease in the diffusion coefficients and strong composition dependence near the critical point, as experimentally observed for carbon dioxide-benzene and carbon dioxide-acetone systems using the Taylor dispersion technique.