A MOLECULAR-DYNAMICS STUDY OF DIFFUSION OF METHANE IN SILICALITE MOLECULAR-SIEVE AT HIGH DILUTION

被引:35
作者
DEMONTIS, P [1 ]
SUFFRITTI, GB [1 ]
MURA, P [1 ]
机构
[1] CNR, IST APPLICAZ TECN CHIM AVANZATE PROBLEMI AGROBIOL, I-07100 SASSARI, ITALY
关键词
D O I
10.1016/0009-2614(92)85588-2
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
The diffusion of methane in silicalite at high dilution was studied by molecular dynamics both using a vibrating framework model, and keeping the framework fixed. Methane molecules were represented by Lennard-Jones particles. The diffusion coefficients resulted in agreement with experiment. The effect of the vibrating framework on the diffusive process is discussed and a detailed analysis of the behaviour of methane molecules in silicalite is reported.
引用
收藏
页码:553 / 560
页数:8
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