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A high level polarizable force field is used to study the temperaturedependence of hydrophobic hydration of small-sized molecules from computersimulations. Molecular dynamics (MD) simulations of liquid water at varioustemperatures form the basis of free energy perturbation calculations thatconsider the onset and growth of a repulsive sphere. This repulsive sphere actsas a model construct for the hydrophobic species. In the present study, anextension is pursued for seven independent target temperatures, ranging fromclose to the freezing point almost up to the boiling point of liquid waterunder standard conditions. Care is taken to maintain proper physico-chemicalmodel descriptions by cross-checking with experimental water densities at theselected target temperatures. The polarizable force field description ofmolecular water turns out to be suitable throughout the entire temperaturedomain considered. Derivatives of the computed free energies of hydrophobichydration with respect to the temperature give access to the changes inentropy. In practice the entropy differential is determined from the negativeof the slope of tangential lines formed at a certain target temperature in thefree energy profile. The obtained changes in entropy are negative forsmall-sized cavities, and hence reconfirm the basic ideas of the Lum ChandlerWeeks theory on hydrophobic hydration of small-sized solutes.

Computational assesment of the entropy of solvation of small-sized hydrophobic entities