UNIFAC Model for Ionic Liquids: 3. Revision and Extension

Abstract

Predictive molecular thermodynamic models are significant for predicting basic thermodynamic properties, such as fluid phase equilibrium in chemical separation processes and the subsequent simulation and amplification of industrial processes. Considering that some group binary interaction parameters between ionic liquid (IL) groups and traditional substance groups in the original UNIFAC model are still missing, 18 pairs of parameters are obtained by collecting experimental data from the new literature. On the other hand, the remaining 1570 pairs of interaction parameters are expanded by the COSMO-UNIFAC model, with other parameters missing from the literature data. The prediction of gas–liquid equilibrium, liquid–liquid equilibrium, gas–liquid equilibrium, and infinite dilution activity coefficient is used to evaluate the prediction performance of the newly extended UNIFAC model for phase equilibria of systems containing ionic liquids.