Coarse grain simulations of the influence of adsorbate-adsorbate interactions on adsorption and diffusion of n-butane in silicalite-1

被引：1
作者：
Jagoda-Cwiklik, Barbara [1 ]
Cwiklik, Lukasz [1 ]
机构：
[1] Acad Sci Czech Republic, Inst Organ Chem & Biochem, Ctr Biomol & Complex Syst, CR-16610 Prague, Czech Republic
来源：
CHEMICAL PHYSICS LETTERS | 2007年 / 445卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2007.07.069
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 influence of adsorbate-adsorbate interactions between particles in microchannels of silicalite-1 on the dynamic and steady-state properties of diffusion and adsorption of n-butane is studied in non-equilibrium regime. Dynamic Monte Carlo simulations with coarsegrain model were employed and the coupling between transport diffusion and adsorption. processes was investigated. We found non-equilibrium phenomena (the diffusion limits, channel blocking and the formation of clusters) being factors strongly influencing adsorption in the system. Good agreement with experimental adsorption isotherm was obtained assuming repulsive adsorbate-adsorbate interactions. (C) 2007 Elsevier B.V. All rights reserved.
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页码：42 / 46
页数：5
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