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

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 191卷 / 06期

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

页码：553 / 560

页数：8

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