Molecular Simulation of ILs and DESs

Molecular simulations on Ionic Liquids (ILs) and Deep Eutectic Solvents (DESs) are performed using advanced Monte Carlo and Molecular Dynamics techniques. I investigate the influence of the nanostructure of IL/DES on its thermo-physical properties and I am interested in finding out if these properties can be tuned systematically in order to have a solvent with optimal performance.

Engineering Thermodynamics

Involved People:
Hirad Seyed Salehi
Thijs Vlugt

Facilities used: