GRAND-CANONICAL MONTE-CARLO SIMULATIONS OF CHAIN MOLECULES - ADSORPTION-ISOTHERMS OF ALKANES IN ZEOLITES

被引：157
作者：
SMIT, B
机构：
[1] Shell Research B.V., Koninklijke/Shell-Laboratorium, Amsterdam, 1030 BN
来源：
MOLECULAR PHYSICS | 1995年 / 85卷 / 01期
关键词：
D O I：
10.1080/00268979500101011
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：
Simulations of open systems are performed conveniently in the grand canonical ensemble. For chain molecules simulations of this type converge very poorly because of the very low probability of a successful insertion in the exchange step. Here, it is shown that the recently developed configurational-bias Monte Carlo technique can be used in a grand canonical Monte Carlo simulation to make the insertion of chain molecules possible. The use of this technique is illustrated by calculations of the adsorption isotherms of butane and hexane in the zeolite silicate.
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页码：153 / 172
页数：20
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