title: A new model of chemical bonding in ionic melts.
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.
authors.affiliation: University of Rochester, Rochester, New York 16427, USA. v.chaban@rochester.edu
authors.forename: Vitaly V
authors.initials: VV
authors.lastname: Chaban
authors.forename: Yuriy V
authors.initials: YV
authors.lastname: Pereverzev
authors.forename: Oleg V
authors.initials: OV
authors.lastname: Prezhdo