Molecular Simulation of Deep Eutectic Solvents

In this thesis, thermodynamic and structural properties of different deep eutectic solvent (DESs), and mixtures of DESs with gases or water, were computed using the state-of-the-art molecular simulations and computational methods. Discussions were presented on the influence of the intermolecular interactions and liquid structure of DESs on macroscopic properties such as densities, viscosities, diffusion coefficients, ionic conductivities, vapor pressures and vapor phase compositions, gas solubilities, solubility parameters, and interfacial tension with water.