Comprehensive Evaluation of COSMO-RS for Predicting Ternary and Binary Ionic Liquid-Containing Vapor–Liquid Equilibria

To
develop efficient ionic liquid (IL)-based separation processes
like extractive distillation, the knowledge of IL-involved vapor–liquid
equilibria (VLE) is necessary. Since experimental measurements are
usually time-consuming and expensive, reliable models for VLE prediction
are highly desirable. In this work, the predictive performance of
COSMO-RS is systematically evaluated for ternary and binary IL-containing
VLE systems. A large experimental VLE database is established from
the literature, including 6531 and 2265 data points for ternary and
binary systems, respectively. The ternary and binary VLE systems are
divided into five and three subsets based on the varieties of molecular
solutes. The COSMO-RS performance in capturing the effects of IL and
solute structures, IL dosage, and temperature on VLE is analyzed.
COSMO-RS provides generally qualitative and in some cases quantitative
description of the VLE behaviors and thus could be used as a valuable
tool for prior IL screening and process analysis for related separations.