Studies of mobility, interdiffusion, and self-diffusion in two-component mixtures using the dynamic lattice liquid model

Abstract

The dynamic lattice liquid model was implemented as a simulation algorithm for simple liquids. This model works correctly for the density factor ρ=1 and becomes a base for a parallel algorithm. Such an algorithm takes into account coincidences of elementary molecular motion attempts resulting in local cooperative structural transformations. In this paper general conditions for simulating simple liquids on various lattices are presented. Interdiffusion coefficients were directly monitored as changes of composition profiles with time for both athermal and interacting binary (AB) mixtures. In the athermal case, the coefficients of self-diffusion and interdiffusion are equal. For interacting binary mixtures the interdiffusion exhibits a thermally activated character.