Molecular dynamics simulation of the Maxwell-Stefan diffusion coefficientsin Lennard-Jones liquid mixtures

Maxwell-Stefan (MS) diffusion coefficients in multicomponent liquids have b een determined by the equilibrium molecular dynamics calculation of the app ropriate Green-Kubo equation. Simulations were performed for systems of 300 LJ particles at various compositions. The unary system was divided into th ree components by attaching a colour label to the particles, which plays no role in the dynamics. The binary system argon + krypton was divided into t hree species by attaching a colour label to the particles of argon. The ter nary system consisted of argon, krypton and neon. The results of the calcul ation of the MS diffusion coefficients in the unary and binary systems agre ed well with the literature values. The MS diffusion coefficients of the un ary system did not differ significantly from the self-diffusion coefficient . The MS diffusion coefficients of the ternary system behaved as expected f rom other physical properties.