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.
Cite
@article{arxiv.1202.1326,
title = {A New Model of Chemical Bonding in Ionic Melts},
author = {Vitaly V. Chaban and Yuriy V. Pereverzev and Oleg V. Prezhdo},
journal= {arXiv preprint arXiv:1202.1326},
year = {2015}
}