Temperature and concentration dependence of the physical properties and local structures of molten NaCl-KCl-LiCl mixtures

A systematic investigation of a LiCl-NaCl-KCl ternary system was performed by using non-equilibrium molecular dynamic methods. The influence of temperature and LiCl concentration on density; as well as the structures and transport properties of molten salts were investigated. The structures of molten mixtures were studied via an analysis of pair distribution functions and distribution of individual ion coordination numbers. Pair distribution functions suggest that interactions between unlike ions decrease with increases in LiCl content. The coordination number of Li+ ion increases as LiCl concentration increasing. An investigation of the diffusion coefficients suggests that the ionic diffusion coefficient increases with increasing LiCl concentration. The calculations also show that the Born-Mayer-Huggins potential together with the non-equilibrium molecular dynamics method predicts positive temperature dependences for self-diffusion coefficients, and negative temperature dependences for viscosity of molten ternary mixtures. The simulation results agree with the experimental data available in the literature and the calculated results regarding mixing behavior follow the mixing rules for an ideal liquid.