Issue 48, 2009
From the journal:

Physical Chemistry Chemical Physics

Diffusion coefficients and local structure in basic molten fluorides: in situNMR measurements and molecular dynamics simulations†

Vincent Sarou-Kanian,a   Anne-Laure Rollet,*ab   Mathieu Salanne,b   Christian Simon,b   Catherine Bessadaa  and  Paul A. Maddenc  

* Corresponding authors

a Conditions Extrêmes : Matériaux à Haute Température et Irradiation – CNRS, 1D avenue de la Recherche Scientifique, 45071 Orléans cedex 2, France
E-mail: sarou@cnrs-orleans.fr, bessada@cnrs-orleans.fr
Tel: 33 2 38257682

b UPMC univ. Paris 06, CNRS, ESPCI, UMR 7195 PECSA, F-75005 Paris, France
E-mail: anne-laure.rollet@upmc.fr, mathieu.salanne@upmc.fr, christian.simon@upmc.fr

c Department of Materials, University of Oxford, Parks Road, Oxford, UK
E-mail: paul.madden@queens.ox.ac.uk

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, DF, DLi and DK change with composition in a way that mimics the phase diagram shape. At 1123 K DF, DLi and DK 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.

Graphical abstract: Diffusion coefficients and local structure in basic molten fluorides: in situNMR measurements and molecular dynamics simulations

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Article information

DOI
https://doi.org/10.1039/B912532A
Article type
Paper
Submitted
25 Jun 2009
Accepted
28 Sep 2009
First published
20 Oct 2009

Phys. Chem. Chem. Phys., 2009,11, 11501-11506

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Diffusion coefficients and local structure in basic molten fluorides: in situNMR measurements and molecular dynamics simulations

V. Sarou-Kanian, A. Rollet, M. Salanne, C. Simon, C. Bessada and P. A. Madden, Phys. Chem. Chem. Phys., 2009, 11, 11501 DOI: 10.1039/B912532A

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