A NEW COMPUTATIONAL APPROACH TO THE CHEMICAL-POTENTIAL

被引：18

作者：

HAN, KK ^{[1
]}

CUSHMAN, JH ^{[1
]}

DIESTLER, DJ ^{[1
]}

机构：

[1] PURDUE UNIV,DEPT AGRON,W LAFAYETTE,IN 47907

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 93卷 / 07期

关键词：

D O I：

10.1063/1.458653

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 new approach to the computation of chemical potential and free energy is presented. The basic idea is to correct the underestimate obtained by the particle-removal method. Application of the new technique to several different thermodynamic states of the Lennard-Jones (12,6) fluid shows that it is capable of providing reliable estimates of the chemical potential, even at high density where standard methods encounter computational difficulties. © 1990 American Institute of Physics.

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页码：5167 / 5171

页数：5

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