Local-composition effects of solutes solvation in deep eutectic solvents

Abstract

Deep eutectic solvents (DESs) are mixtures with melting points significantly lower than those of their constituent components. With their unique physicochemical properties, DESs are promising materials for many applications. The extensive hydrogen bonding network of DESs is believed to be the primary reason for their low melting points. Understanding the molecular intricacies of the interactions between DESs and of them with other solutes is, therefore, essential. Using the Kirkwood-Buff (KB) theory of solutions and minimum-distance distribution functions (MDDFs), this proposal seeks to investigate the solution structure of deep eutectic solvents as well as the structure and thermodynamics of dyes solvation by deep eutectic solvents. The analysis will focus, in principle, on systems that the group of Prof. Padua has previously examined. The DESs can exhibit complex structures both on their own and when solvating other solutes; therefore, these systems present an intriguing opportunity to use the MDDFs in order to potentially gain new insights into the structure of the solvent. The KB theory will enable the computation of effective accumulation or exclusion of DES constituents relative to others, thereby facilitating the understanding of local-environmental influences that are crucial to DES solubility capacities. (AU)