Computer simulations by molecular dynamics were used to obtain the diffusion coefficient of both components in an equimolar mixture of 250 smooth hard spheres. The data cover a closely spaced V/V0 range from 1.5 to 4 with mass ratios in the range of 1 to 10 and diameter ratios in the range 1-3. They were used to examine the effects on the diffusion coefficients of differing mass and size, of isotope effects and also were compared with experimental data for eleven real systems. It was concluded that the simulation data enable prediction of diffusion coefficients for systems in which the effects of molecular interactions were not strong.

Diffusion in Mixtures of Hard Spheres at Liquid Densities: a Comparison of Molecular Dynamics and Experimental Data in Equimolar Systems. Easteal, A.J., Woolf, L.A.:  Chemical Physics, 1984, 88[1], 101-11