Some Properties of Molten KCl at High Density Studied by MD Simulation
Molecular dynamics simulations of molten KCl have been performed at 1173 K with the molar volumes of 52.0 (the value under ambient pressure), 50.0, 48.0 and 45.0 cm3 mol-1 . Some thermodynamic properties at higher densities have been evaluated, which are generally in good agreement with the experimentally obtained ones and Monte Carlo results. Both at normal and higher densities, the self-exchange velocities of neighbouring unlike ions (SEV) are found to be proportional to the internal mobilities with nearly the same constant as derived previously for molten LiCl, RbCl and their 1 : 1 mixture. Calculated transport properties such as the SEV and the self-diffusion coefficients considerably decrease with increasing density, while the configuration does not change much.