A New Model of Chemical Bonding in Ionic Melts

TL;DR

This paper introduces a novel physical model for inorganic molten systems that accurately predicts macroscopic properties by incorporating a realistic description of inter-atomic interactions, including neutral atoms resulting from covalent/ionic state reduction.

Contribution

The model uniquely accounts for neutral atoms in ionic melts, improving predictions of viscosity and diffusion over conventional methods.

Findings

Good agreement with experimental viscosity data

Accurate prediction of self-diffusion constants

Incorporates covalent interactions via coupled cluster theory

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.