イオンの水和と結晶の溶解

抄録

The structure of hydrated ions has been discussed on the basis of X-ray and neutron diffraction data for electrolyte solutions. Microscopic structures of hydrated alkali metal and halide ions studied by molecular dynamics simulations have been compared with time-averaged and space-averaged structures of the ions determined by the diffraction methods. The dissolution process of a sodium chloride crystal has been simulated by using the molecular dynamies simulation with a high speed computer. The simulation shows that chloride ions at corners of the sodium chloride crystal first remove from the crystal. The driving force of the dissolution process and the role of hydration energies of ions to the dissolution phenomenon are discussed.