Molecular dynamics(MD) method and computer graphics(CG) were applied to understanding the dynamic behaviors of adsorbed molecules with different diameters and weights in various zeolites. The MD method with a simple diatomic potential function was found to be effective for 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 demonstrated to explain the change of zeolite structure with the adsorption of a large molecule.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry