MOLECULAR-DYNAMICS STUDIES ON ZEOLITES .5. DISCUSSION OF THE STRUCTURAL-CHANGES OF SILICALITE

被引:40
作者
DEMONTIS, P
SUFFRITTI, GB
QUARTIERI, S
GAMBA, A
FOIS, ES
机构
[1] UNIV MODENA, IST MINERAL & PETROG, I-41100 MODENA, ITALY
[2] DIPARTIMENTO CHIM FIS & ELETTROCHIM, I-20133 MILAN, ITALY
来源
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1991年 / 87卷 / 10期
关键词
D O I
10.1039/ft9918701657
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Molecular dynamics simulations of silicalite, with and without sorbed methane molecules, at different temperatures, have been performed using a simple model potential. The results for sorption energetics and diffusion of methane were satisfactory, but the structural properties of the silicalite framework and their dependence on temperature and sorbate loading were reproduced only qualitatively. Suggestions for improvement of model potentials for zeolites are presented.
引用
收藏
页码:1657 / 1663
页数:7
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