Molecular dynamics computation of solvent contribution to work of ion solvation

Clusters of water with various (charged and neutral) solute particles were simulated by molecular dynamics, and the radial profiles of local density, energy, electric potential, normal pressure, and polarization were obtained . The work of cluster formation was calculated. On the basis of an estimate of the surface potential for the vacuum-liquid and liquid-solid interfaces , the linear contribution of the ion charge to the chemical work of solvati on was determined. In the case of the K+ ion, the linear contribution to th e total work of solvation proved to be practically negligible.