Abstract: Kinetic Monte Carlo (KMC) simulations of self-diffusivities of benzene in zeolite Y were performed for three possible jump diffusion mechanisms of the diffusant, and the corresponding dependence of self-diffusivity on loadings and temperature was investigated.It was demonstrated that different jump mechanisms resulted in significantly different temperature and concentration dependence relationships of self-diffusivity in zeolite Y.It was found and verified by comparison with literature data that S_Ⅱ-W-S_Ⅱ cage to cage jump was the dominant mechanism for diffusion of benzene in zeolite Y, while W-W jump played no role in the process.In this case, simulated temperature and concentration dependence relationships were closer to the experimental results than that predicted by the other two mechanisms.