TY - JOUR
T1 - Dynamic Behaviors in the Diffusion of Adsorbed Molecules in the Micropore of Zeolites as Investigated by Molecular Dynamics and Computer Graphics
AU - Kubo, Momoji
AU - Inui, Tomoyuki
AU - Miyamoto, Akira
N1 - Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.
PY - 1993/1/1
Y1 - 1993/1/1
N2 - 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.
AB - 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.
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U2 - 10.1016/S0167-2991(08)63532-6
DO - 10.1016/S0167-2991(08)63532-6
M3 - Article
AN - SCOPUS:11644262643
VL - 80
SP - 333
EP - 340
JO - Studies in Surface Science and Catalysis
JF - Studies in Surface Science and Catalysis
SN - 0167-2991
IS - C
ER -