COMPUTER SIMULATION ON MOLTEN IONIC SALTS.

Computer simulation, such as Monte Carlo (MC) and molecular dynamics (MD) simulations, was initiated in the 1950s in the hope that a better understanding of a liquid state would result, the first applications being to interpret the properties of simple liquids such as liquid argon. The extensive advances in computer technology have since made it possible to apply computer simulation the evaluation of the macroscopic and microscopic properties of molten salts. The evaluation of the potential energy in molten salts systems in complicated by the presence of long-range energy, i. e. Coulomb energy, in contrast to simple liquids where the potential energy is easily evaluated. The computations, which are employed mainly for molten alkali halides, can provide: thermodynamic data such as internal energy, internal pressure and isothermal compressibility; microscopic configurational data such as radial distribution functions; transport data such as the diffusion coefficient and electrical conductivity; and spectroscopic data such as the intensity of inelastic scattering and the stretching frequency of simple molecules. The computed results seem to agree with the measured results. Computer simulation can also be used to test the effectiveness of a proposed pair potential and the adequacy of postulated models of molten salts, and to obtain experimentally inaccessible data.