Atomistic Molecular Dynamics Simulations (MD) of Ionic Liquids (ILs) and Deep Eutectic Solvents (DESs) for designing novel green ILs and DESs.
The aim of the research project is to investigate a wide variety of ILs and DESs by obtaining a detailed molecular understanding for the selection of the optimal IL or DES for a given application. A solid fundamental understanding of the relation between microscopic structural heterogeneities of ILs and DESs, their thermo-physical properties and their chemical composition will be obtained. Ultimately, this approach will lead to better design criteria for ILs and DESs as novel green solvents.