Abstract
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.
Original language | English |
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Pages (from-to) | 333-340 |
Number of pages | 8 |
Journal | Studies in Surface Science and Catalysis |
Volume | 80 |
Issue number | C |
DOIs | |
Publication status | Published - 1993 Jan 1 |
ASJC Scopus subject areas
- Catalysis
- Condensed Matter Physics
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry