Molecular dynamics simulation of the mutual and self diffusion coefficients in Lennard-Jones liquid mixtures

Abstract

A molecular dynamics calculation has been attempted for the mutual diffusion coefficient in a Lennard-Jones liquid mixture utilizing about 200 000 timesteps and incorporating the contribution for the thermodynamic factor. The precision of the result is about 8 per cent, excluding errors arising from the N dependence of the coefficient. For the same mixture, a number of calculations have been made for the self diffusion coefficients D ₁ and D ₂ varying the total number of particles. A significant apparent N dependence is noted for D ₁ and D ₂ individually but the ration D ₁/D ₂ is constant.