Prediction of Thermodynamic Properties and Phase Behavior of Fluids and Mixtures with the SAFT-纬 Mie Group-Contribution Equation of State

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• 作者：Simon Dufal ; Vasileios Papaioannou ; Majid Sadeqzadeh ; Thomas Pogiatzis ; Alexandros Chremos ; Claire S. Adjiman ; George Jackson ; Amparo Galindo
• 刊名：Journal of Chemical & Engineering Data
• 出版年：2014
• 出版时间：October 9, 2014
• 年：2014
• 卷：59
• 期：10
• 页码：3272-3288
• 全文大小：634K
• ISSN：1520-5134

文摘

Group contribution (GC) approaches are based on the premise that the properties of a molecule or a mixture can be determined from the appropriate contributions of the functional chemical groups present in the system of interest. Although this is clearly an approximation, GC methods can provide accurate estimates of the properties of many systems and are often used as predictive tools when experimental data are scarce or not available. Our focus is on the SAFT-纬 Mie approach [Papaioannou, V.; Lafitte, T.; Avenda帽o, C.; Adjiman, C. S.; Jackson, G.; M眉ller, E. A.; Galindo, A. Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments. J. Chem. Phys. 2014, 140, 054107鈥?9] which incorporates a detailed heteronuclear molecular model specifically designed for use as a GC thermodynamic platform. It is based on a formulation of the recent statistical associating fluid theory for Mie potentials of variable range, where a formal statistical鈥搈echanical perturbation theory is used to maintain a firm link between the molecular model and the macroscopic thermodynamic properties. Here we summarize the current status of the SAFT-纬 Mie approach, presenting a compilation of the parameters for all functional groups developed to date and a number of new groups. Examples of the capability of the GC method in describing experimental data accurately are provided, both as a correlative and as a predictive tool for the phase behavior and the thermodynamic properties of a broad range of complex fluids.