Abstract
This work is a continuation and extension of previously published study showing that the perturbed-chain statistical associating fluid theory (PC-SAFT) is an efficient and robust approach for calculating thermodynamic properties of the mixtures containing ionic liquids (ILs) [J. Phys. Chem. B 2012, 116, 5002–5018]. The modeling strategy presented in the original paper was based on application of infinite dilution activity coefficients of molecular solutes in ILs (γ∞) to calculate binary corrections for the PC-SAFT combining rules. In this work, the idea is further investigated, in particular extended to a broader spectrum of pure fluids (the model parametrization is provided for almost 100 ILs), and evaluated based on a large compilation of liquid–liquid equilibrium (LLE) data, including more than 400 distinct and diverse ternary systems and a number of higher systems. Three PC-SAFT modeling strategies are proposed and systematically reviewed in order to elucidate an effect of γ∞ data on the quality of LL...
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