Solvation behavior of phenolic pollutants in aqueous solutions of imidazolium-based ionic liquids: A molecular dynamics simulations study

Abstract

In this study, the solvation behavior of phenolic pollutants (PPs) in 1-octyl-3-methylimidazolium tetrafluoroborate ([C8MIM][BF4]) ionic liquid (IL) aqueous solutions was simulated using molecular dynamics (MD) simulations. The study found that the cationic part of IL was the most interactive and played the most important role in the extraction of PPs. It also demonstrated that stronger hydrophobic interactions between PPs and the cationic portion resulted in higher extraction efficiency, with the exception of resorcinol, whose stronger hydrogen bonds (HBs) with water molecules reduced extraction efficiency. The study discovered that van der Waals forces governed interaction energies (IEs) between PPs and ILs, while HBs played a minor role. Since the cationic part plays a major role in the extraction process of PPs, the efficiency of the extraction process can be improved by making structural changes to this part.