Large distinct diffusivity in binary mixtures confined to zeolite NaY

Abstract

Mutual diffusion coefficients have been computed from molecular dynamics simulation of two different binary mixtures confined to zeolite NaY. In one of these mixtures, where one component is from the linear regime and the other from the anomalous regime of the levitation effect [S. Yashonath, P. Santikary, J. Phys. Chem., 1994, 98, 6368], the magnitude of distinct diffusivity, D_d, is unusually large and comparable to the mixture self-diffusivity D_s. Distinct van Hove correlations suggest that the large D_d seems to arise from the presence of distinct physisorption sites for the two components. The contribution from D_d might be important for achieving good separation of mixtures, for which zeolites are used extensively.