Journal of Physical Chemistry, Vol.98, No.4, 1328-1332, 1994
Association and Dissociation of Nonpolar and Polar Van-der-Waals Pairs in Water - Manifestation of the Hydrophobic and Hydrophilic Effect
Solvent-induced free energy profiles of the association/dissociation of model van der Waals pairs were obtained via molecular dynamics simulations. For molecules of various sizes, a smooth shift from associative to dissociative interaction was observed with charging of the van der Waals pair. This effect was quantified and discussed in the context of the hydrophobic and hydrophilic phenomena.
Keywords:MOLECULAR-DYNAMICS;LIQUID WATER;COMPUTER-SIMULATION;AQUEOUS-SOLUTION;METHANE;ENERGY;SOLVATION;PROGRAM;FORCES