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

• Published in: Journal of molecular liquids Vol. 328; p. 115387
• Main Authors: Khan, Amir Sada, Ibrahim, Taleb Hassan, Rashid, Zeeshan, Khamis, Mustafa I., Nancarrow, Paul, Jabbar, Nabil Abdel
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.04.2021
• Subjects: Capacity; COSMO-RS, phenolic compound; Ionic liquids; Selectivity; Ionic liquids; COSMO-RS, phenolic compound; Selectivity; Capacity
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2021.115387

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. [Display omitted] •Screening of ILs for extraction of phenolic compounds using COSMO-RS model.•Effect of ILs structure on phenol extraction were investigated.•σ- profile of all the studied ILs were analyzed.•Selectivity and capacity were investigated.