Making Equation of State Models Predictive-Part 3: Improved Treatment of Multipolar Interactions in a PC-SAFT Based Equation of State

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• 作者：Kai Leonhard ; Nguyen Van Nhu ; Klaus Lucas
• 刊名：Journal of Physical Chemistry C
• 出版年：2007
• 出版时间：November 1, 2007
• 年：2007
• 卷：111
• 期：43
• 页码：15533 - 15543
• 全文大小：234K
• 年卷期：v.111,no.43(November 1, 2007)
• ISSN：1932-7455

文摘

Recent investigations have demonstrated the merit of quantum mechanically determined molecular parametersand new combination rules in equation of state (EOS) models. In this paper we study several perturbationtheory models for application in a predictive EOS. Two models have been compared, namely, the perturbationtheory with a spherical reference and an approach where the free energy has been fitted directly to molecularsimulation results of certain polar fluids. We apply both methods without adjustable binary parameters. Acomparison with experimental phase equilibirum data reveals that both models have strengths and weaknesses.This insight leads to an improved perturbation theory based EOS model that performes better than the twopreceding ones and is likely to lend itself to further improvements in the future.