화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.98, No.33, 8209-8215, 1994
Molecular-Dynamics Simulation of the Solvation of Benzene Anion - Structural and Dynamical Aspects
A dilute aqueous solution of benzene anion has been investigated by means of molecular simulation. A new benzene anion-water potential based on an ab initio approach was employed. The water molecules in close contact with the carbons displayed a strong preferential ordering and a slow diffusive dynamics due to the interaction with the charge solute. In contrast, the water molecules at the periphery of the anion and in close contact with the hydrogens showed only a weak preferential orientation. These water molecules were able to participate in the hydrogen-bonded network in a regular way. The translational motion of the benzene anion was reduced and the anisotropy of the reorientational motion increased compared to benzene in aqueous solution.