Study of the Partial Charge Transport Properties in the Molten Alumina via Molecular Dynamics

Abstract

Knowing the charge-transport properties of molten oxides is essential for industrial applications, particularly when attempting to control the energy required to separate a metal from its ore concentrate. Nowadays, in the context of a drastic increase of computational resources, research in industrial process simulation and their optimization is gaining popularity. Such simulations require accurate data as input for properties in a wide range of compositions, temperatures, and mechanical stresses. Unfortunately, due to their high melting points, we observe a severe lack of (reproducible) experimental data for many of the molten oxides. An alternative consists in using molecular dynamic simulations employing nonempirical force fields to predict the charge-transport properties of molten oxides and thus alleviate the lack of experimental data. Here, we study molten alumina using two polarizable force fields, with different levels of sophistication, parameterized on electronic structure calculations only. After validating the models against the experimental sets of density and electrical conductivity, we are able to determine the various ionic contributions to the overall charge transport in a wide range of temperatures.