COMPUTER-SIMULATION OF SOLVATION DYNAMICS IN SEVERAL MODEL SOLVENTS

The effect on solvation dynamics and energetics of the length and charge distribution of a model linear solvent has been determined. Solvent clustering around the ion is independent of the solvent molecule length if the solvent dipole terminus is attracted to the charged solute. In contrast, if they repel, the structure around the solute ion depends on the length of the solvent molecules and on the solute charge. The calculated solvation dynamics has two components and depends on solvent structure. The fraction of the fast relaxation component decreases with the length of the solvent molecules.