Applications of Integral Equation Calculations to High-Temperature Solvation Phenomena

The solvation of infinitely dilute solutes in supercritical solvents is illustrated by integral equation calculations, according to a recently proposed molecular-based formalism that characterizes the solvent environment around individual species and connects it to the resulting macroscopic solvation behavior. The for-malism is applied to the analysis of the solubility enhancement of nonelectrolyte species, the solvent effect in kinetic rate constants, and the solvation of ionic species. Finally, some relevant theoretical implications are discussed regarding the modeling of high-temperature solutions. KEY WORDS: High-temperature solvation thermodynamic; molecular asym-metry; supercritical fluids; solvation formalism; aqueous electrolyte solutions; solvation effects on kinetic rate constants; solute-induced effects; compressibility-driven phenomena