Mixture virial coefficients for the Hamann-Lambert model for globular molecules

Author:

Johnson CHJ,Spurling TH

Abstract

The Hamann-Lambert model for globular molecules using Lennard-Jones 12- 6 potential functions for the atomic interactions has been used to obtain second virial coefficients for CH4, CF4, SF6, SiF4, CMe4, SiMe4, and the mixtures CH4-CF4, CH4-SF6, CH4-CMe4, CH4-SiMe4, and CF4-SF6. Additive third virial coefficients have been computed where experimental data are available. Of the 18 parameter sets needed for the 12-6 interactions in the above molecules and their combinations ten were obtained by a least-squares fitting process using experimental values of second virial coefficients, five were obtained from combining rules, and the remaining three from sources independent of virial coefficient data. The computed values of the virial coefficients agree well with the experimental data although in the case of the third virial coefficients improved agreement would be obtained if some form of non-additivity could be allowed for.

Publisher

CSIRO Publishing

Subject

General Chemistry

Cited by 2 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Adsorption of Fluoride Gases in Aluminum Production by Using of Nanotechnology;TMS 2019 148th Annual Meeting & Exhibition Supplemental Proceedings;2019

2. Morpheus: a conformation-activity relationships and receptor modeling package;Journal of Molecular Graphics;1989-09

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