(169bp) Theoretical Approach to Elucidating the Dynamics Behavior of PFAS at the Water and Hydrophobic Deep Eutectic Solvents Interphase

hydrophobic deep eutectic solvents (HDES) were investigating their potential for per- and polyfluoroalkyl substances (PFAS) remediation from wastewater through a nanoscopic approach using quantum chemistry and classical molecular dynamics simulations. we study the properties of two selected widely used long-chain PFAS, Perfluorooctanoic acid (PFOA) and perfluorooctanesulfonic acid (PFOS), solutions in H2O with a novel HDES obtained by mixing cineole (CIN) and linoleic acid (LNA). The result showed the interaction between PFAS and an innovative HDES at equimolar ratios and the interphase diffusion of PFAS through the HDES is a multi-stage process involving diffusion, interface sorption, and subsequent migration into the bulk aqueous phase. The simulations underscore a robust affinity between the PFAS molecules and the HDES, with the displacement of PFAS from the water interface marked by the formation of complex hydrogen-bonded networks. This intricate interplay results in a significant reorganization of water molecules, leading to potential clustering at the interface and compression of the fluid phase.The liquid structures are characterized by strong hydrogen bonding in the PFAS hydroxyl groups with the O atoms in CIN and the carbonyl groups in LNA. Our study provides a molecular-level understanding of the PFAS extraction mechanism and suggests that the use of HDES solvents with low toxicity as extraction agents for PFAS remediation from wastewater could be a proper solution to design novel PFAS treatment materials suitable for liquid extraction.