The composition dependences and relationships between self- and mutual diffusion coefficients in the bulk or in nanopores were considered. It was found that the simulation results were close to the calculated ones for the Ar-Kr system. Both the self-diffusion and the mutual diffusion coefficients in nanopores were much lower than those of the bulk, and decreased as the pore-width decreased. The self- and mutual diffusion coefficients increased as the mole fraction of Ar increased, and increased as the temperature increased. The self-diffusion coefficients of mixtures in the bulk and in nanopores were predicted by the Carman model and by the molecular cluster model.

Molecular Dynamics Simulation of Self- and Mutual Diffusion Coefficients for Confined Mixtures. Zhang, L., Liu, Y.C., Wang, Q.: Journal of Chemical Physics, 2005, 123[14], 144701