A density functional theory based tight-binding study on the water effect on nanostructuring of choline chloride + ethylene glycol deep eutectic solvent

Abstract

The effect of water on the properties of an archetypical type III deep eutectic solvent [choline chloride : ethyleneglycol (1:2)] is analyzed using ab initio molecular dynamics simulations in the 0 to 60 wt. % water content range. The properties of the mixed fluids are studied considering nanostructuring, intermolecular forces (hydrogen bonding), the energy of interactions, dynamic properties, and domain analysis. The reported results confirm that the change in the properties of the studied deep eutectic solvent is largely dependent on the amount of water. The competing effect of water molecules for the available hydrogen bonding sites determines the evolution of the properties upon water sorption. The main structural features of the considered deep eutectic were maintained even for large water contents; thus, its hydrophilicity could be used for tuning fluid physicochemical properties.