ABSTRACT
This chapter discusses the computational methods that can be employed to study speciation of molecular configurations, environments, and complexes in the aqueous phase and how these change from the bulk to the interfacial region. Molecular-scale electronic-structure methods have played an essential role in understanding many of the important nuances within solvent extraction chemistry. The quality of dynamic and thermodynamic properties obtained from simulation is crucially dependent on the ability of the molecular-mechanical force field to accurately describe the interactions present in the simulated system. X-Ray absorption spectroscopy is an element-specific spectroscopic technique that can probe the electronic structure and the local geometry of molecular systems and materials. Statistical-mechanics methods often employ classical descriptions of inter- and intramolecular interactions to calculate the energy of a given molecular configuration. Liquid–liquid extraction of a target solute from an initial phase to a final phase typically consists of changing the solubility of that solute from favoring the initial phase to favoring the final phase.
