Molecular dynamics simulation of Mg2+ and Ca2+ ions in water

Molecular dynamics simulations of single Mg2+ and Ca2+ ions in water have been carried out. Different ion-water potentials from the literature have been used, whereas the same water potential, a rigid simple point charged model, has been considered in all the simulations. Structural, thermodynamic, and dynamic properties have been calculated, and the results for different potentials have been compared with available experimental data. The study includes ion-water radial distribution functions, coordination numbers, solution enthalpies, hydration free energies, self-diffusion coefficients, and reorientational times of water molecules in the hydration shells.