Structural, Dynamic, and Thermodynamic Study of KF–AlF 3 Melts by Combining High-Temperature NMR and Molecular Dynamics Simulations - Archive ouverte HAL Access content directly
Journal Articles Journal of Physical Chemistry C Year : 2019

Structural, Dynamic, and Thermodynamic Study of KF–AlF 3 Melts by Combining High-Temperature NMR and Molecular Dynamics Simulations

Abstract

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.
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hal-02108593 , version 1 (26-11-2020)

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Kelly Machado, Didier Zanghi, Mathieu Salanne, Catherine Bessada. Structural, Dynamic, and Thermodynamic Study of KF–AlF 3 Melts by Combining High-Temperature NMR and Molecular Dynamics Simulations. Journal of Physical Chemistry C, 2019, 123 (4), pp.2147-2156. ⟨10.1021/acs.jpcc.8b11907⟩. ⟨hal-02108593⟩
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