Molecular dynamics simulation of diffusion coefficients of Ar-Kr system and its temperature dependence

Molecular dynamics simulation has been used to determine the self-diffusion coefficients D-1, D-2 and mutual diffusion coefficient D-12 of Ar-Kr system at different temperatures both from the Green-Kubo integrals over the velocity correlation function and from the Einstein relations for the mean square displacement. Good agreements were obtained between the diffusion coefficients from the two methods. The temperature dependence of all the diffusion coefficients is D=D(0)e(-E/RT).