Executive Summary : | The project aims to develop a theoretical approach to predict deep eutectic formation by locating the lowest melting point in multicomponent mixtures. The goal is to provide a predictive model that considers interspecies interactions in both enthalpic and entropic contributions to the change in free energy of mixing. Deep Eutectic Solvents (DESs) are used as promising designer solvents due to their environment-friendly nature and tunable properties. However, the partitioning of the change in free energy into enthalpic and entropic contributions is still unknown. The ideal solution model (ISM) was developed to account for entropy change arising from volume effect, but a consistent theory requires incorporating intermolecular interactions in both enthalpy and entropy terms. The project has applied its theory to two acetamide-based DESs for initial validation, finding that the entropy-enthalpy tug of war is dictated by intermolecular interactions. The theory is proposed to be applied to various known DESs for predicting the eutectic temperature, testing its predictive power against experiments. The theoretical scheme will then be applied to predict the eutectic temperature of arbitrary mixtures, acting as a guide for liquid solvent engineers in designing solvents for industrial applications. |