Monte Carlo simulations of sorption and diffusion of isobutane in silicalite

被引：29
|
作者：
Paschek, D [1 ]
Krishna, R [1 ]
机构：
[1] Univ Amsterdam, Dept Chem Engn, NL-1018 WV Amsterdam, Netherlands
来源：
CHEMICAL PHYSICS LETTERS | 2001年 / 342卷 / 1-2期
关键词：
D O I：
10.1016/S0009-2614(01)00382-7
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：
We report kinetic Monte Carlo (KMC) and configurational-biased Monte Carlo (CBMC) simulations of isobutane adsorbed in zeolite silicalite. The CBMC simulations provide evidence for the presence of repulsive interactions between molecules adsorbed at adjacent intersection and straight-channel sites. KMC simulations show that even weak repulsive interactions have a strong influence on the diffusivities at higher loadings and therefore could serve as a possible explanation for the experimentally observed change of the apparent activation energy of self- and Maxwell-Stefan diffusion coefficients in this regime. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：148 / 154
页数：7
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