Expanding the Applications of the SAFT-γ Mie Group-Contribution Equation of State: Prediction of Thermodynamic Properties and Phase Behavior of Mixtures
Andrew J. Haslam, Alfonso González-Pérez, Silvia Di Lecce, Siti H. Khalit, Felipe A. Perdomo, Spiros Kournopoulos, Maximilian Kohns, Tom Lindeboom, Malak Wehbe, Sara Febra, George Jackson, Claire S. Adjiman, Amparo Galindo
Abstract
We present the latest developments in thermodynamic modeling using the SAFT-γ Mie group-contribution equation of state. The group database is updated, featuring now 58 groups; this expanded database incorporates new parameters for interactions between both like and unlike groups. This provides the capability to treat mixtures including alcohols, ethers, ketones, carboxylic acids, and acetates, amines, aromatic and cyclic compounds, electrolytes, inorganic acids, and some common solvents, such as water and acetone. A discussion is provided relating to the assignment of the groups, including some secondary groups that are introduced for multifunctional molecules to capture the influence of molecular polarization effects on the thermodynamic properties. Performance of the SAFT-γ Mie approach is illustrated for a wide variety of systems, highlighting its use in describing solid–liquid as well as vapor–liquid and liquid–liquid equilibria.