Abstract
This study describes an original approach to determine the structure of molten fluorinated salts at high temperatures. This approach focused on model mixtures of the type MF-AlF3 (M=Na, K), MF-AlF3-Al2O3 (M = Na, K) compositions industrial interest such as NaF-AlF3- Al2O3-CaF2 used as electrolytes in the production of aluminum by electrolysis. Thus, it is necessary to know the electroactive species present, depending on the constituents’ nature, composition, and bath temperature. We use a method based on the coupling between high-temperature nuclear magnetic resonance (HT-NMR) measurements and molecular dynamics (MD) simulations with ab-initio NMR parameters. Based on density functional theory (DFT), the latter enables the compute of the interaction parameters involved in the NMR experiments between the different species constituting the bath and evaluating the model’s quality derived from MD by comparison with experimental NMR data. A model of interaction potentials easily transferable over wide ranges of compositions capable of accounting for the microscopic structure and phenomena related to these liquids’ dynamics was developed to implement these simulations. The use of NMR measurements combined with molten mixtures’ simulations depicts an excellent agreement between the two results.
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