Deep eutectic solvents are mixtures of solvent exhibiting a large depression in the melting point temperature compared to the constituents substances. A clear understanding of this phenomenon in terms of molecular interactions has not been reached yet. Similarly, no clear relationship between the properties of the mixed substances, their molar fractions, and the physico-chemical properties of the mixture is available.
Molecular dynamics simulations offer a unique tool to dissect molecular interactions and configurational entropy contributions to the free energy. The typically large viscosity of deep eutectic solvents poses important technical issues for adequate configurational sampling.
My research project will involve molecular dynamics simulative methods to understand the molecular basis of deep eutectic solvents and to enable predictive methods. During the three-year duration of this work, I will address both technical issues (configurational sampling, entropy calculations, classical vs. ab-initio forcefields for this class of molecules) and selected specific systems and reactions.