Computer graphics were applied to the dynamic behavior of adsorbed molecules, having different diameters and weights, in various zeolites. The molecular dynamics method with a simple diatomic potential function was found to be effective in reproducing the structure of zeolites, including ZSM-5 and mordenite. It was shown that the three-dimensional pore structure of ZSM-5 was more favorable than the one-dimensional pore structure of mordenite in the diffusion of adsorbed molecules, especially that of a large molecule, in agreement with experimental data. The flexibility of the zeolite framework was also shown to explain the change in zeolite structure with the adsorption of a large molecule.

Dynamic Behaviors in the Diffusion of Adsorbed Molecules in the Micropore of Zeolites as Investigated by Molecular Dynamics and Computer Graphics. Kubo, M., Inui, T., Miyamoto, A.: Studies in Surface Science and Catalysis, 1993, 80[C], 333-40