Predicting imidazolium ionic liquid properties with a simple molecular volume-based SAFT-VR Mie approach

Each thermodynamic model requires a distinct set of parameters for each component and these parameters must be transferable beyond their original estimation domain to accurately predict a variety of thermodynamic properties. Previous work introduced and evaluated a novel parametrization method for the solubility of ionic liquids in CO₂ or CH₄ [Chem. Eng. Sci. 2024, 285, 119610]. This methodology provides a fast and efficient way to evaluate ionic liquids by requiring only their molecular volume. In this study, the approach is extended to include both pure ionic liquids, examining properties such as density, isobaric heat capacity, isobaric expansivity, isothermal compressibility, and speed of sound, as well as their mixtures with ethanol or water, focusing on speed of sound, and excess enthalpy. Ionic liquids are modeled as both non-associating and associating components. Overall, the approach demonstrates good estimates and holds potential for extension to other models and systems.