Abstract
As a model for understanding hydrophilic-hydrophobic interactions in aqueous solutions, the potential of mean force for Cl −···Ar and Na +···Ar pairs in water was computed by molecular dynamics simulations. The Cl −···Ar potential is slightly modified by the solvent, with the appearance of a shallow secondary minimum associated to the stabilization of a solvent separated pair in addition to the stable contact pair. The Na +···Ar potential is considerably modified from the gas to the liquid. The depth of the attractive well is divided by a factor 3. At short distances, the repulsive part of the potential is dominated by the solvent-induced electrostatic repulsion rather than by the direct Pauli repulsion. The difference of the solvation properties of the two pairs is explained by a simple electrostatic model and is attributed to a size rather than a charge effect.
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