A biased grand canonical Monte Carlo method for simulating adsorption using all-atom and branched united atom models

被引：154

作者：

Macedonia, MD

Maginn, EJ ^{[1
]}

机构：

[1] Univ Notre Dame, Dept Chem Engn, Notre Dame, IN 46556 USA

[2] Univ Notre Dame, Ctr Catalysis & React Engn, Notre Dame, IN 46556 USA

来源：

MOLECULAR PHYSICS | 1999年 / 96卷 / 09期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1080/00268979909483082

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：

Configurational-bias Monte Carlo sampling techniques have been developed which overcome the difficulties of sampling configuration space efficiently for all-atom molecular models and for branched species represented with united atom models. Implementation details of this sampling scheme are discussed. The accuracy of a united atom forcefield with non-bond parameters optimized for zeolite adsorption and a widely used all-atom forcefield are evaluated by comparison with experimental sorption isotherms of linear and branched hydrocarbons.

引用

页码：1375 / 1390

页数：16

共 38 条

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