Applications of integral equation calculations to high-temperature solvation phenomena

The solvation of infinitely dilute solutes in supercritical solvents is ill ustrated by integral equation calculations, according to a recently propose d molecular-based formalism that characterizes the solvent environment arou nd individual species and connects ii to the resulting macroscopic solvatio n behavior. The formalism is applied to the analysis of the solubility enha ncement of nonelectrolyte species, the solvent effect in kinetic rate const ants, and the solvation of ionic species. Finally, some relevant theoretica l implications are discussed regarding the modeling of high-temperature sol utions.