Differences in the Effect of Water on Deep Eutectic Solvents Based on Choline Chloride/Lauric Acid and Choline Chloride/Myristic Acid: Molecular Dynamics Simulations at Three Different Temperatures

Abstract Application of deep eutectic solvents based on fatty acids in different fields of biological and therapeutic sciences, such as novel hydrophobic Volatile organic compounds (VOC) absorbents, etc. However, industries need knowledge and precise investigation of the structural and dynamic properties of these solvents. In this work, the effect of water on the dynamical and structural properties of the binary mixtures of choline chloride+two types of Fatty acids; Lauric (LUA), and Myristic (MRA) acids have been investigated at T=343 K, 443 K, 543 K. An additional NPT production run of 30 ns was considered for the binary mixtures. In order to understand the effective interactions in the formation of the eutectic mixture based on fatty acid and choline chloride, the combined distribution functions (CDFs) involving the radial distribution functions (RDFs) and the angular distribution functions (ADFs), the hydrogen‐bonding network, and spatial distribution functions (SDFs), interaction energies between species were calculated for the binary mixtures. Also, the dynamical properties of DESs have been evaluated by calculating the mean‐square displacement (MSD), the velocity autocorrelation function (VACF) of the centers of mass of the molecules, and the self‐diffusion coefficient.