Dynamical and structural properties of deep eutectic solvents based on hexadecan-1-ol(cetyl alcohol) and choline chloride : influence of water on intermolecular interactions

Deep eutectic solvents (DESs) have emerged as a promising, eco-friendly, and economically viable class of solvents with broad applicability across various scientific and industrial fields. In this work, the structural and dynamic properties of a deep eutectic solvent composed of hexadecan-1-ol (cetyl alcohol) and choline chloride were systematically investigated using computational approaches, with particular attention to the effect of water content at 298 K. The intermolecular interactions governing the formation and stability of the DES were explored using COSMO-RS calculations and molecular dynamics (MD) simulations. The results show that hydrogen bonding and van der Waals interactions play a fundamental role in determining the structural organization of the DES, as well as its molecular mobility and overall interaction network. These findings provide valuable insight into how the properties of DESs can be tuned through water content, offering guidance for improving their performance in practical applications.