Molecular dynamics simulation of self- and mutual diffusion coefficients for confined mixtures

Abstract

The self- and mutual diffusion coefficients for binary mixtures of Ar-Kr both in the bulk and in the nanopores were studied by molecular dynamics simulations. The composition dependences and the relationships between the self- and the mutual diffusion coefficients both in the bulk and in the nanopores were further discussed. It was found that the simulation results (D(c.m.)) are close to the calculated ones (D(s)) for the Ar-Kr system. Both self- and mutual diffusion coefficients in nanopores are much lower than that of the bulk, and they ever decrease as the pore width decreases. Nevertheless, the self- and mutual diffusion coefficients increase as the mole fraction of Ar increases, and as expected, increase as the temperature increases. The self-diffusion coefficients of mixtures both in the bulk and in the nanopores are predicted by the Carman model and by the molecular cluster model.