Abstract
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 formalism 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.
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Chialvo, A.A., Kusalik, P.G., Kalyuzhnyi, Y.V. et al. Applications of Integral Equation Calculations to High-Temperature Solvation Phenomena. Journal of Statistical Physics 100, 167–199 (2000). https://doi.org/10.1023/A:1018639728431
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DOI: https://doi.org/10.1023/A:1018639728431