Molecular dynamics simulations were carried out for mixtures of Lennard-Jones fluids. Self- and mutual diffusion coefficients were obtained for Ar/Kr mixtures. The pressure and temperature dependences of the self-diffusion coefficients were investigated. The diffusion coefficients which were calculated from the Green-Kubo integral over velocity correlation function, and from the Einstein relation for the mean square displacement, were equivalent. The value of the thermodynamic factor which was obtained from the radial distribution function was 1.03, and the of Ar/Kr mixture system was a near-ideal solute.

Molecular Dynamics Simulation of Lennard-Jones Fluid Diffusion Coefficients. Sun, W., Chen, Z., Huang, S., Chen, J.: Journal of Huazhong University of Science and Technology - Natural Science, 2004, 32[5], 84-6