Simulation of diffusion coefficients in binary liquid mixtures

Abstract

The mutual diffusion coefficient and self diffusion coefficients in a binary argon-krypton mixture with Lennard-Jones interactions are investigated using nonequilibrium molecular dynamics simulations. Compared to the results obtained by Schoen and Hoheisel on the basis of equilibrium simulations, the present values of all the diffusion coefficients are significantly lower, by similar fractional amounts. Consequently, both methods agree on the relative importance of dynamical cross correlations though neither gives better than a rough estimate of this quantity.