Molecular secrets of deep eutectic solvents

• Applicant: Dr. Stefan Zahn
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry
• Term: from 2019 to 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 427540096

Deep eutectic solvents are mixtures of a salt and an organic compound possessing an eutectic melting point significantly below the melting point of the pure compounds. Most popular are mixtures of choline chloride, a pro-vitamin produced on the megaton scale. This low-cost and non-toxic salt forms with several cheap organic compounds an environmentally friendly solvent close to room temperature. Molecular features contributing to a low melting point or a low viscosity of deep eutectic solvents will be identified by investigating homologous series. Method of choice will be first principles as well as classical molecular dynamics simulations, which have proven as powerful approach to study liquids at the molecular scale. Furthermore, a polarizable force field will be developed facilitating reliable ab initio investigations of deep eutectic solvents within this application and in the future. Finally, the developed polarizable force field in combination with first principles and QM/MM simulations will be employed to understand the unique role of deep eutectic solvents in the synthesis of catalytically active gold nanoparticles.

• DFG Programme: Research Grants