COSMO-RS based screening of ionic liquids for extraction of phenolic compounds from aqueous media

Due to the superior thermophysical properties and tunable nature of ionic liquids (ILs), these materials are considered as potential alternative for the removal of phenolic compounds by separation. COSMO-RS (Conductor like Screening Model for Real Solvent) based screening was used to select efficient ILs for the removal of phenolic compounds using liquid-liquid phase extraction (LLE). For this purpose, a combination of 40 cation (involving imidazolium, pyridinium, pyrrolidinium, ammonium and phosphonium) and 20 different anions in 800 possible combinations were screened via COSMO-RS to predict their selectivity and capacity at infinite dilution for phenolic compounds removal. From the simulation results, it can be concluded that anions, cation, alkyl chain length and functional group on the cation have significant effects on the binding of phenolic compounds to ILs. Based on the COSMO-RS screening results, some general guideline on the proper selection of ILs for phenolic compound extraction from aqueous solution are proposed and discussed. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

Through COSMO-RS screening, efficient ionic liquids for phenolic compound removal were identified, with findings showing that anions, cations, alkyl chain length, and functional groups on cations have significant impacts on the process. General guidelines for the proper selection of ILs for phenolic compound extraction from aqueous solution were proposed based on the screening results.