Validation and prediction of solubility parameters of ionic liquids for CO2 capture

► Solubility parameter (δ) as a tool to screen ILs for CO2 capture and separation. ► Density and solubility parameters of ILs were computed through molecular dynamics simulations. ► Group contribution correlation for δIL has developed in terms of δcation and δanion contributions. ► δIL approaches to δCO2 with increasing fluorination of anion, suggesting increase in CO2 absorption capacity. ► ILs based on phosphonium cation and fluorinated anions can be promising for CO2 capture.