Temperature and concentration dependence of the physical properties and local structures of molten NaCl-KC1-LiC1 mixtures
XY Lv and AP Dong and YB Dai and J Wang and D Shu and BD Sun, JOURNAL OF MOLECULAR LIQUIDS, 229, 330-338 (2017).
A systematic investigation of a LiCI-NaCI-KCI ternary system was performed by using non -equilibrium molecular dynamic methods. The influence of temperature and LiCI 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 LiC1 content. The coordination number of Li+ ion increases as LiCI concentration increasing. An investigation of the diffusion coefficients suggests that the ionic diffusion coefficient increases with increasing LiCI 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. (C)2016 Published by Elsevier B.V.
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