Diffusion of binary mixtures in zeolites: molecular dynamics simulations versus Maxwell-Stefan theory

被引：36

作者：

Krishna, R ^{[1
]}

机构：

[1] Univ Amsterdam, Dept Chem Engn, NL-1018 WV Amsterdam, Netherlands

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 326卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(00)00846-0

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 Maxwell-Stefan formulation of diffusion in multicomponent mixtures is used to obtain explicit formulae for calculating the diffusivities of binary mixtures within a zeolite matrix. The theoretical development allows the estimation of the mixture diffusivities on the basis of the purl component diffusivities at zero loadings. The applicability of the Maxwell-Stefan model is demonstrated by comparison with published molecular dynamics simulations for mixtures of methane-perfluoromethane, methane-xenon, and methane-n-butane in silicalite. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：477 / 484

页数：8

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