Non-van der Waals treatment of the hydrophobic solubilities of CF4.

Abstract

A quasi-chemical theory implemented on the basis of molecular simulation is derived and tested for the hydrophobic hydration of CF4(aq). The theory formulated here subsumes a van der Waals treatment of solvation and identifies contributions to the hydration free energy of CF4(aq) that naturally arise from chemical contributions defined by quasi-chemical… (More)

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