Investigation of fluoroacidity in molten fluorides by the combination of high temperature NMR and Molecular Dynamics

摘要

The acidity of a molten salt will act directly on the formation ofcomplexes involving the cations of the melt. The determination ofthe speciation with varying overall composition, therefore,provides an indirect measure of the acidity. This opens a route forbuilding up the acidity scale through the use of some specific insitu spectroscopic approaches. To determine the speciation in theliquid state, Nuclear Magnetic Resonance (NMR) appears as theideal candidate, as it allows estimating the relative concentration ofthe various complexes formed in the melt. In parallel, MolecularDynamics (MD) simulations are the unavoidable complement tothis experimental technique. In this work we describe the structureand the dynamics in the LiF-CaF_2 system.