Self Diffusion and Binary Maxwell–Stefan Diffusion in Simple Fluids with the Green–Kubo Method

Abstract

Self-diffusion coefficients and binary Maxwell–Stefan diffusion coefficients were determined by equilibrium molecular dynamics simulations with the Green–Kubo method. The study covers five pure fluids: neon, argon, krypton, xenon, and methane and three binary mixtures: argon+krypton, argon+xenon, and krypton+xenon. The fluids are modeled by spherical Lennard-Jones pair-potentials, with parameters which were determined solely on the basis of vapor-liquid equilibrium data. The predictions of the self-diffusion coefficients agree within 5% for gas state points and about 10% for liquid state points. The Maxwell–Stefan diffusion coefficients are predicted within 10%. A test of Darken's model shows good agreement.