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Theoretical insight into the structure of molten LiF, BF2, YF3 and ThF4

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Abstract

Thorough and atomistic level understanding of the fundamental structure of molten salts could potentially benefit it’s application in molten salts reactor, concentrating solar power and spent fuel reprocessing. Our molecular dynamic simulations of four representative molten fluorides (LiF, BeF2, YF3 and ThF4) and real space structure analysis unveiled the distribution of coordination complexes in these systems. A special reciprocal space structure analysis of simulation results, which was never employed in molten fluorides, revealed two types of orderings in these salts and the two corresponding peaks in their predicted X-ray scattering structure functions. Most importantly, our research suggests BeF2 have a fluoride-decorated cation network and across-network interactions give rise to prepeak in its structure function. This means the “across network interaction mechanism” proposed by Claudio Margulis, the author and collaborators, which is based on the investigation of molten chlorides, may also be valid for other molten salts.

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Acknowledgements

This work was supported by National Natural Science Foundation of China (grant nos.22106058). F.W. also acknowledge Supercomputing Center of Lanzhou University.

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  1. School of Nuclear Science and Technology, Lanzhou University, Lanzhou, 730000, China

    Zehao Li & Fei Wu

  2. Frontiers Science Center for Rare Isotope, Institute of National Nuclear Industry, Lanzhou University, Lanzhou, 730000, China

    Fei Wu

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Li, Z., Wu, F. Theoretical insight into the structure of molten LiF, BF2, YF3 and ThF4. J Radioanal Nucl Chem 332, 1163–1170 (2023). https://doi.org/10.1007/s10967-023-08780-0

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