Kinetic Monte Carlo simulations were performed in order to study the diffusion behavior of benzene molecules in β zeolite, and the simulation results were compared with those obtained using the Maxwell-Stefan equations which describe surface diffusion in a porous matrix. During the simulations, various parameters were introduced in order to calculate the intermolecular interactions. The results showed that the Maxwell-Stefan equations could describe the diffusion behaviors in β-zeolite very well. In particular, the occupancy dependences of Maxwell-Stefan diffusivities in the kinetic Monte Carlo simulation were consistent with the Maxwell-Stefan equations, given an appropriate choice of the interaction factor. The presence of an attractive effect on the adsorbate molecules in large-pore zeolites was clearly demonstrated.

Diffusivity of Benzene in β Zeolite: Kinetic Monte Carlo Simulations. Y.Zhang, Z.H.Zhang, H.Liu, B.H.Chen: Journal of Beijing University of Chemical Technology - Natural Sciences, 2006, 33[3], 19-22