COMPUTER-SIMULATION OF SOLVATION DYNAMICS IN HYDROGEN-BONDING LIQUIDS

The dynamics of solvation following an instantaneous reversal of the d ipole moment, (e/2, -e/2) --> (-e/2, e/2), of diatomic solutes immerse d in methanol-water mixtures is investigated through molecular dynamic s simulations. We study the solvation response functions for two diffe rent solute sizes in an equimolar methanol-water mixture and compare t hem with the corresponding responses in pure methanol. The total respo nse functions for the mixture are separated into methanol and water co ntributions in order to identify methanol- and water-like features of the response. Several equilibrium solute-solvent site-site pair distri bution functions are also calculated to help elucidate the effects of the solute size on the solvation response.