A New Model of Chemical Bonding in Ionic Melts

Authors:
  • VCVitaly V. Chaban
    Vitaly V. Chaban
  • YPYuriy V. Pereverzev
    Yuriy V. Pereverzev
  • OPOleg V. Prezhdo
    Oleg V. Prezhdo
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Abstract
We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several times, our systems consist of a set of ions with an admixture of neutral atoms. The neutral atom subsystem is a consequence of the covalent/ionic state reduction, occurring in the liquid phase. Comparison of the calculated macroscopic properties (shear viscosity and self-diffusion constants) with the experiment demonstrates good performance of our model. The presented approach is inspired by a significant degree of covalent interaction between the alkali and chlorine atoms, predicted by the coupled cluster theory.