MOLECULAR-DYNAMICS SIMULATION OF THE CHEMICAL-POTENTIALS OF MIXTURES

被引：7

作者：

LIU, AP

GOVIND, R

机构：

[1] Department of Chemical Engineering, University of Cincinnati, OH

来源：

MOLECULAR PHYSICS | 1994年 / 83卷 / 04期

关键词：

D O I：

10.1080/00268979400101571

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：

We report a new method of calculating the difference in chemical potentials for a mixture, which is a combination of the difference method and the 'f-g' method. The method is based on distribution functions of fictitiously inflating and shrinking real particles in the system. In the same run we used the new method and Widom's method, and compared with literature data. The results are in good agreement with each other, thus showing promise for further applications for the evaluation of chemical potentials in high densities.

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页码：779 / 787

页数：9

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