The effect of water on the interaction between species in Deep-Eutectic Solvents Based on Choline Chloride and Fatty Acids: insights from molecular dynamics simulation

Abstract

DESs based on fatty acids are potential candidates for removing pollutants from aqueous environments. However, the structural properties must manifest the stability of DESs in the adjacent water. In this work, the structural stability of the binary mixtures of fatty acids (FAs) and choline chloride (Ch+Cl-) at different ratios was investigated in adjacent water using molecular dynamics simulations. The binary mixtures with the mole percent at 30 % of [Ch+Cl-] and 70 % of FAs have more stability than other ratios. We also observed that the interaction between the chloride anion and the hydroxyl group of the cation leads to the transition of HBA to the water-rich phase. These atomic sites have fundamental importance in the interaction between HBA and HBD.