Structural, Dynamic, and Thermodynamic Study of KF–AlF 3 Melts by Combining High-Temperature NMR and Molecular Dynamics Simulations
Résumé
Molten cryolite (NaF-AlF 3) plays a key role for aluminum production since it is used as a solvent. Among the various leads to improve the electrochemical processes, adding other fluoride salts is one of the most promising. However there is very few data on the impact of these additional species on the physico-chemical properties of the melt. In order to fill this gap we investigate the properties of high temperature KF-AlF 3 liquids by combining NMR spectroscopy, molecular dynamics and DFT calculations. Our results show that the speciation, and consequently the transport properties differ from that of cryolite. This work will allow to assess the interest of adding KF in aluminium production processes.
Domaines
Matériaux
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K.Machado Structure, dynamics and thermodynamics of KF-AlF3 melts.pdf (600.98 Ko)
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