Computer simulations on ionic melts

To evade the complexity in the theory of liquid, the methods of computer simulation such as Monte Carlo and molecular dynamics methods were introduced for simple liquids in 1950s. Thanks to the progress of computers, these methods have been proved to be useful also for ionic melts in 1970s. In case of the melts, the calculation of coulomb potential is laborious as compared with the case of simple liquids. According to Ewald's means, however, the Huggins-Mayer type potential is used conveniently for two-body potentials. At the present time, melts are mostly alkali halides. By the simulation, the thermodynamic properties, structure, transport coefficients and spectroscopic matters can be revealed. These results are in good agreement with experimental ones. (Mori, K.)