Aqueous Hydration of Benzene

A (T, V,N) ensemble Monte Carlo computer simulation has been performed on a dilute aqueous solution of benzene at 25 °C. The calculation employs intermolecular pairwise potential functions determined from quantum mechanical calculations. The results are analyzed by means of the proximity criterion, which permits the hydration to be described on a solute atom or molecular fragment basis. The results indicate the first solvation shell hydration complex of benzene consists of some 23 water molecules. The in-plane hydration is found to be essentially hydrophobic. The π-cloud hydration involves a first shell of two water molecules situated one above and one below the molecular plane, and the nature of interaction has both hydrophilic and steric attributes. Results are discussed in comparison with recent simulation studies of alkyl groups.