Aqueous Hydration of Benzene
Abstract:
A (T,V,N) ensemble Monte Carlo computer simulation has
been performed on dilute aqueous solution of benzene at
25oC. The calculation employs 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 of hydration complex of benzene consists of some
23 water molecules. The in-plane hydration is found to be
essentially hydrophobic. The Pi cloud hydration involves a first
shell of two water molecules situated one above and one below the
molecular plane, and the nature of interactions has both steric
and hydrophobic attributes. Results are discussed in comparison
with recent simulation studies of alkyl groups.