A comparative study of deep eutectic solvents based on fatty acids and the effect of water on their intermolecular interactions

Abstract In this work, intermolecular interactions among the species of fatty acids-based DESs with different hydrogen bond acceptors (HBA) in the adjacent water have been investigated using molecular dynamics (MD) simulation. The results of this work provide deep insights into understanding the water stability of the DESs based on thymol and the eutectic mixtures of choline chloride and fatty acids at a temperature of 353.15 K and atmospheric pressure. Stability, hydrogen bond occupancy analysis, and the distribution of the HBA and HBD around each other were attributed to the alkyl chain length of FAs and the type of HBA. Assessed structural properties include the combined distribution functions (CDFs), the radial distribution functions (RDFs), the angular distribution functions (ADFs), and the Hydrogen bonding network between species and Spatial distribution functions (SDF). The reported results show the remarkable role of the strength of the hydrogen bond between THY molecules and fatty acids on the stability of DES in water. The transport properties of molecules in water–eutectic mixtures were analyzed by using the mean square displacement (MSD) of the centers of mass of the species, self-diffusion coefficients, vector reorientation dynamics (VRD) of bonds and the velocity autocorrelation function (VACF) for the center of the mass of species.