Computational Modeling of Metal Separations by Solvent Extraction

Society requires metals for a wide range of applications, with almost every metal having an industrial application. Solvent extraction processes, originally designed for the recovery of uranium from spent nuclear waste, can provide a sustainable means of separating and purifying metals from primary and secondary sources. It is important to understand the mode of action of current systems to aid the rational design of new, more efficient solvent extraction processes as demand for metal separation technology grows. Herein, we review the application of a variety of computational techniques in understanding and developing solvent extraction processes. The use of classical and quantum mechanical models to study both the aqueous and organic phases, as well as the phase boundary, is considered.