The diffusion coefficient is calculated by a correlation which is based on the kinetic theory of gases. The equation can be found for instance in [1] and [2]. Values for sigma and epsilon/k for the binary pairs are calculated using the values for sigma and epsilon for the pure substances. These values must be supplied in the medium model. The values for many different substances can be found in [3]. If the values for the pure substances are not available, they can be estimated using the critical data (see [2]).
References:
[1] Taylor, R. and Ross, R.: Multicomponent Mass Transfer, Wiley, 1993, p. 68
[2] Sherwood, T. et al.: Mass Transfer, McGraw-Hill, 1952, p. 19-23
[3] Svehla, R. A.: Estimated Viscosities and ..., NASA Tech. Rep. R-132, 1962