Abstract:

Free energy calculations play an essential role in the study of physical transformations and chemical reactions. Within the universe of free energy calculation applications, solvation free energies have a leading role: they are easy to calculate and have a broad scope of applications, from the study distribution coefficients between two phases to solubility prediction. This dissertation discusses some of the uses of solvation free energies as tools for method development, as a way to calculate infinite dilution activity coefficients, and as a part of an effort to predict solubilities of molecular solids.