Aïmen Gheribi, Mathieu Salanne
The charge and electron transport properties of molten ionic systems are among the most relevant properties to consider in the control of several electrochemical processes. First-principles-based equilibrium molecular dynamics (EMD) can provide reliable predictions of both the total and partial charge transport properties. In this work, we calculate the charge transport properties of the electrolytic bath (Na3AlF6-AlF3-Al2O3) of the Hall-Héroult electrolysis cells. We predict both the individual and collective charge transport properties (total, partial conductivity and self-diffusion coefficients) for 11 different compositions typical of industrial conditions via a series of EMD simulations. The predicted total and partial ionic conductivities show a correlation with the composition of the electrolytic bath, reflecting the complex interplay of ionic species in the melt. This study provides insights into optimizing the efficiency of Hall-Héroult cells by tailoring the electrolytic composition based on the derived charge transport properties.
@article{60c50cd7-0bf0-4ee9-9e87-ea60e34cc047,
title={First Principles Determination of Transf},
author={Aïmen Gheribi and Mathieu Salanne},
year={2026},
language={en}
}TY - JOUR TI - First Principles Determination of Transf AU - Aïmen Gheribi AU - Mathieu Salanne PY - 2026 LA - en ER -
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