(342bh) Molecular Simulation Study of Deep Eutectic Solvent-Water Liquid-Liquid Interfaces

We investigate the relationship between compositions of hydrophobic deep eutectic solvent (DES) and the molecular properties of DES-water interfaces using molecular dynamics simulations. Hydrophobic deep eutectic solvents composed of organic molecules have emerged as promising candidates for extraction applications in aqueous environments. The performance of a hydrophobic deep eutectic solvent depends on the properties of DES-water interfaces. However, it remains unclear how the DES-water interfacial properties relate to the DES compositions. To shed light on this question, we investigate the structural and dynamic properties of molecules at the DES-water interfaces formed between eight hydrophobic DES solutions and water. The simulation results show that the preferential orientation of DES compounds and water molecules form a thermodynamic barrier at the interfaces. The distinct hydrogen bond stability of DES and water solutions also contribute to a kinetic barrier at the interfaces.