Thermodynamic analysis of LiF–BeF2 and KF–BeF2 melts by a structural model

In Situ Experimental Evidence for a Nonmonotonous Structural Evolution with Composition in the Molten LiF−ZrF4 System

“…Such a result is of high importance, since speciation properties are often used as an input in thermodynamic models that are developed for engineering purposes. 57,58 In agreement with the 19 F hightemperature NMR experiments, MD calculations also highlight an increase of the number of bridging fluorines between zirconium fluorides complexes with the addition of ZrF 4 .…”

“…The existence of such a change in the coordination number around Zr, as the mixture composition is changed, is in itself a result that goes against conventional wisdom in these molten salt systems, which holds that highly charged ions have a preferred coordination number that is maintained. Such a result is of high importance, since speciation properties are often used as an input in thermodynamic models that are developed for engineering purposes. , In agreement with the 19 F high-temperature NMR experiments, MD calculations also highlight an increase of the number of bridging fluorines between zirconium fluorides complexes with the addition of ZrF 4 .…”