Cavity Expulsion and Weak Dewetting of Hydrophobic Solutes in Water

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Abstract
Perturbation theory is used to study the solvation of nonpolar molecules in water, supported by extensive computer simulations. Two contributions to the solvent-mediated solute-water interactions are identified: a cavity potential of mean force that transforms by a simple translation when the solute size changes, and a solute-size-independent cavity-expulsion potential. The latter results in weak dewetting of the solute-water interface that can explain the approximate area dependence of solvation free energies with apparent surface tensions similar to macroscopic values.