Related Experiment Video
Updated: Jun 17, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Diffusion coefficients and local structure in basic molten fluorides: in situ NMR measurements and molecular dynamics
Vincent Sarou-Kanian1, Anne-Laure Rollet, Mathieu Salanne
1Conditions Extrêmes: Matériaux à Haute Température et Irradiation-CNRS, 1D avenue de la Recherche Scientifique, 45071 Orléans cedex 2, France. sarou@cnrs-orleans.fr
Abstract:
The local structure and the dynamics of molten LiF-KF mixtures have been studied by nuclear magnetic resonance (NMR) and molecular dynamics simulations. We have measured and calculated the self-diffusion coefficients of fluorine, lithium and potassium across the full composition range around the liquidus temperature and at 1123 K. Close to the liquidus temperature, D(F), D(Li) and D(K) change with composition in a way that mimics the phase diagram shape. At 1123 K D(F), D(Li) and D(K) depend linearly on the LiF molar fraction. These results show that the composition affects the self-diffusion of anions and cations more weakly than the temperature. The activation energy for diffusion was also determined and its value can be correlated with the strength of the anion-cation interaction in molten fluoride salts.
Related Concept Videos
Valence Bond Theory
Valence Bond Theory
Intermolecular Forces
Bond Polarity, Dipole Moment, and Percent Ionic Character
Molecular Shape and Polarity
Imperfections in Crystal Structure: Stoichiometric Point Defects

