Kinetic Monte Carlo simulations of benzene diffusivity in zeolite Y were performed for three possible jump diffusion mechanisms of the diffusant, and of the corresponding dependence of self-diffusivity upon loading and temperature. It was demonstrated that different jump mechanisms resulted in significantly different temperature and concentration dependence relationships. It was verified, by comparison with literature data, that SII-W-SII cage-to-cage jumping was the dominant mechanism of benzene diffusion in zeolite Y, while W-W jumps played no role.

Self-Diffusivity of Benzene in Zeolite Y: Different Jump Diffusion Mechanisms Investigated by KMC Simulations. Z.Zhang, H.Liu, B.Chen: Journal of Chemical Industry and Engineering, 2006, 57[5], 1147-52