ESTIMATION OF THE CHEMICAL-POTENTIAL OF CHAIN MOLECULES BY SIMULATION

被引：205
作者：
DEPABLO, JJ
LASO, M
SUTER, UW
机构：
[1] Institut für Polymere, Eidgenössische Technische Hochschule Zürich, ETH-Zentrum
来源：
JOURNAL OF CHEMICAL PHYSICS | 1992年 / 96卷 / 08期
关键词：
D O I：
10.1063/1.462658
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：
A novel method is presented for the calculation of the chemical potential of molecules with articulated structure by molecular simulation. The method, based on a biased sampling of phase space, is applied here to systems of linear alkanes represented by methylene pseudoatoms connected by rigid bonds at fixed angles. The results of our biased-sampling scheme are compared to those of other available methods (when they can provide results) for calculation of the chemical potential of dense systems.
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页码：6157 / 6162
页数：6
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