科研之友
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摘要
A memory diffusion model of molecules on beta-zeolite is proposed. In the model, molecular diffusion in beta-zeolites is treated as jumping from one adsorption site to its neighbors and the jumping probability is a compound probability which includes that provided by the transitional state theory as well as that derived from the information about which direction the target molecule comes from. The proposed approach reveals that the diffusivities along two crystal axes on beta-zeolite are correlated. The model is tested by molecular dynamics simulations on diffusion of benzene and other simple molecules in beta-zeolites. The results show that the molecules with larger diameters fit the prediction much better and that the "memory effects" are important in all cases.
