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...

Molecular Simulation of Phase and Reaction Equilibria: Software and Algorithm Development

In the past decades, molecular simulation has become an important tool for studying phase and reaction equilibria. In this dissertation, we work on improvements of the Continuous Fractional Component (CFC) method in Monte Carlo simulations. We also develop a software package for molecular simulations that uses this method. In Chapter 2, we...