Simulating diffusion in the conditions of vapor-liquid phase transition by the molecular dynamics method

Abstract

Abstract The molecular dynamics calculations of diffusion coefficients in binary Lennard-Jones systems have been carried out. The parameters of Lennard-Jones potentials correspond to argon and krypton atoms. The universal dependence of the reduced diffusion coefficient of krypton atoms on density for the homogeneous systems of low and middle densities is found. The deviations of the diffusion coefficients from the universal function are observed for the systems in the vapor – liquid phase transition region. The simulations have shown that almost all krypton atoms have situated inside the liquid phase of argon. Special numerical experiments have shown that the nanodroplets of argon are formed as a result of homogeneous nucleation and then the krypton atoms are captured by these droplets. This phenomenon decreases the diffusion coefficient of krypton atoms greatly.