Modeling of adsorption in nanopores

被引：13

作者：

Kuchta, B ^{[1
]}

Firlej, L

Maurin, G

机构：

[1] Univ Aix Marseille 1, Lab Mat Divises Revetement Electroceram MADIREL, Ctr St Jerome, F-13397 Marseille, France

[2] Univ Montpellier 2, Dynam Phases Condensees Grp, F-34095 Montpellier, France

来源：

JOURNAL OF MOLECULAR MODELING | 2005年 / 11卷 / 4-5期

关键词：

adsorption mechanism; nanopores; Monte Carlo simulations; atom-wall interaction;

D O I：

10.1007/s00894-005-0266-5

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Adsorption in nonporous materials has been studied using Grand Canonical Monte Carlo simulations. We discuss three types of materials: (a) a model of cylindrical pores with smooth walls, representing MCM-41 like materials, (b) a model of cylindrical pores with regular structured walls (model of carbon nanotubes) and (c) a material with crystalline wall structure (zeolites). Typical problems related to the stability of adsorbed layers have been analyzed. We have shown that the mechanism of adsorption is strongly dependent on the structure of the pore walls. In the case of amorphous walls it may lead to metastable configurations. In nanotubes, the ordered corrugation structure of walls determines the low temperature structure of the adsorbed system. In 3D ordered porous system, such as zeolites, the mechanism of adsorption is mostly determined by characteristic sites of adsorption.

引用

页码：293 / 300

页数：8

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