Application of the molecular dynamics method to a liquid system with long range forces (Molten NaCl)

摘要: A significant and characteristic difficulty arising in the use of statistical mechanics to describe properties fused salts is due extreme range electrostatic field; an accurate representation Coulomb energy forces may be obtained using Ewald's expansion. Such calculations are tested here on model case liquid NaCl at different temperatures. In addition, this method applied description ionic media by molecular dynamics computations. (A Born-Huggins-Mayer pair potential used with constants derived from solid 298 K.) This treatment introduces cut-off distances periodic boundary conditions. The influence these constraints conservation momenta investigated. Thermodynamic molten 1164·5, 1224·5 1340·5 K calculated. motions individual ions, anions cations described terms a velocity self-correlation function their diffusion coefficients determined.