Predicting the solubility of gases in imidazolium-based ionic liquids with SAFT-VR Mie EoS by a novel approach based on COSMO

Abstract

This theoretical study presents a novel approach to predict the solubility of CO2 and CH4 in Ionic Liquids (ILs) under various pressures and temperatures using the predictive SAFT-VR Mie equation of state combined with the COSMO calculations. This approach involves estimating the segment number, diameter, and segment energy of the ionic liquid using the molecular volume from the COSMO model. The 2B and 4C association schemes were examined for ILs. The predicting results obtained through this innovative strategy demonstrate excellent accuracy in predicting gas solubility. The average absolute relative deviation of the most optimal association scheme scenario ranges from 4.8 to 14.2% for CO2 and 5.7 to 6.4% for CH4, respectively, without the need for binary interaction parameters.