MOLECULAR-DYNAMICS SIMULATION OF A DILUTE AQUEOUS-SOLUTION OF BENZENE

A dilute aqueous solution of benzene has been investigated by means of molecular dynamics simulations. The obtained preferential orientation of water molecules in the first hydration shell of benzene due to the aromaticity confirms previous results performed with different water potentials. Despite the preferential water orientation, the hydrogen-bonded network is enforced, as typically found for hydration of a polar solutes. The translational motion of benzene is slowed down by 25% and the anisotropic reorientational motion is increased 4 times as compared to pure benzene as a consequence of a more rigid and compressed oblate cage formed by the surrounding water molecules. © 1990, American Chemical Society. All rights reserved.