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Conception of a ChemAppPy Simulation to Investigate the Electrodeposition of Aluminium in Molten Salts

William Courchesne

Master's thesis (2023)

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Abstract

High temperature electrometallurgical processes are promising technologies to lower metallurgical carbon emissions. However, the development of new processes is difficult, long and expensive. This thesis investigates the potential use of computer simulations to help in the development of high-temperature electrolysis processes. The simulation uses dynamic link library ChemAppPy to predict the electrochemical reactions and the properties of the electrolyte and electrodes using the thermodynamic databases from FactSage (8.2). Mass transfer equations were used to describe the ions diffusion at the electrode-electrolyte interface and permit the formation of a concentration gradient between the electrode and the bulk of the electrolyte. This thesis focuses on chronoamperometric experiment done in a molten LiF-AlF3 system. The simulation results were compared with both theoretical equations and experimental data from the literature. While the simulation results were in agreement with the theoretical equations, they could not fully replicate the experimental data due to experi-mental kinetics e˙ects that were not accounted for in the simulation. The simulation results were used to explain the difference between the experimental results and theoretical predic-tions. We identified several challenges when using ChemAppPy to simulate electrochemical processes, including thermodynamic minimisation instabilities and diÿculties to implement electromigration mass transfer when using the FThall database. These findings provide in-sight into the potential of computer simulation using FactSage databases in high-temperature electrolysis and offer directions for future research.

Résumé

Ce mémoire examine l’utilisation de simulation pour aider le développement de nouveaux procédés d’électrolyse à haute température. Il se centre sur la réplication d’expérience chronoampérométrique réalisée en LiF-AlF3 fondu. Les simulations utilise ChemAppPy pour prédire les réactions électrochimiques ainsi que la première loi de Fick afin de décrire la diffusion des ions à l’interface. Les résultats de la simulation ont été comparés aux équations théoriques et aux données expérimentales extraites de la littérature scientifique. Bien que les résultats de les simulations soient en accord avec les équations théoriques, ils ne reproduisent pas entièrement les données expérimentales en raison d’effets cinétiques expérimentaux qui n’ont pas été pris en compte dans la simulation. Nous avons identifié plusieurs limites à la simulation, notamment les instabilités de minimisation thermodynamique et les difficultés à représenter l’électromigration lors de l’utilisation de la base de données FThall de Factsage.

Department: Department of Chemical Engineering
Program: Génie des matériaux
Academic/Research Directors: Jean-Philippe Harvey
PolyPublie URL: https://publications.polymtl.ca/53416/
Institution: Polytechnique Montréal
Date Deposited: 04 Oct 2023 14:17
Last Modified: 13 Apr 2024 06:01
Cite in APA 7: Courchesne, W. (2023). Conception of a ChemAppPy Simulation to Investigate the Electrodeposition of Aluminium in Molten Salts [Master's thesis, Polytechnique Montréal]. PolyPublie. https://publications.polymtl.ca/53416/

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