Model potential for metal-salt solutions and examination of the potential by molecular dynamics simulation

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Abstract
A model potential for metal-salt solutions in the metal-rich region, based on the linear screening theory, was examined by molecular dynamics (MD) simulations for molten K-KCl mixtures. The effective potentials between ions are characteristic of their nonadditive repulsive cores. The computed structure factors are in semi-quantitative agreement with neutron diffraction data. At a metal concentration of 0.8 the simulated system showed a tendency to local ordering of chlorine ions.