Monte Carlo simulations in zeolites

被引：42
作者：
Smit, B [1 ]
Krishna, R [1 ]
机构：
[1] Univ Amsterdam, Dept Chem Engn, NL-1018 WV Amsterdam, Netherlands
来源：
CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE | 2001年 / 5卷 / 05期
关键词：
zeolites; adsorption; diffusion; Monte Carlo simulations; kinetic Monte Carlo;
D O I：
10.1016/S1359-0286(01)00027-4
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
In this short review, the applications of Monte Carlo simulations to the study of the adsorption and diffusion of hydrocarbons in zeolites are discussed. We focus on those systems for which the conventional molecular simulation techniques, molecular dynamics and Monte Carlo, are not sufficiently efficient. In particular, to simulate the adsorption and diffusion of long-chain hydrocarbons, novel Monte Carlo techniques have been developed. Here we discuss configurational-bias Monte Carlo (CBMC) and kinetic Monte Carlo (KMC). CBMC was developed to compute the thermodynamic properties. KMC is applied to compute transport properties. The use of these methods is illustrated with examples of technological importance. (C) 2001 Elsevier Science Ltd. All rights reserved.
引用
收藏
页码：455 / 461
页数：7
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