Numerical experiment calculations of solvent contributions to the work of solvation of ions

Water clusters that condense on ions with different charges were simulated by molecular dynamics techniques. Local density, electric potential, polari zation vector, and normal pressure profiles were calculated. The work of cl uster formation and surface potentials at vacuum-liquid and solid nucleus-l iquid interfaces were estimated. The contribution to the chemical work of s olvation linear with respect to ionic charge was determined. For the K+ ion in water, the contribution linear in charge to the total work of solvation was shown to be virtually zero.