The diffusion of guest molecules in zeolites was investigated in the framework of a one-dimensional lattice-gas model with two non-equivalent sites. The concentration dependencies of the tracer and center-of-mass diffusion coefficients were calculated for some representative values of the lateral interaction between the guest molecules. Using simple ideas of molecular diffusion analytical expressions were proposed for the diffusion coefficients. The theoretical dependences were compared with numerical data obtained by the kinetic Monte Carlo simulations. A very good coincidence of the data obtained using the two quite independent methods strongly corroborated the validity of the proposed approach.

The Kinetic Monte Carlo Simulations of the Self-Diffusivity in Zeolites. A.Tarasenko, L.Jastrabik: Defect and Diffusion Forum, 2012, 326-328, 99-104