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Thermodynamic investigation on ion structure and conductivity of LiF–NdF3 molten salt

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Abstract

This article develops seven mathematical models to investigate how NdF3 anions coexist in LiF–NdF3 molten salt. The influence of the LiF/NdF3 mole ratio (CR) and temperature on the ion structure of the molten salt was thoroughly examined through thermodynamic calculations, and the conductivity and transference number of the ions in the molten salt were predicted using a model that has five complicated anions salt. LiF–NdF3 molten salt's ion structure analysis shows that the predominant anions in the system were NdF4−, NdF52−, NdF63−, Nd2F7−, and NdF74−, along with F−. The degree of ion aggregation in the molten salt system can be decreased by increasing the LiF content, improving the system's electrical conductivity. High temperature promotes the transformation of complex anions to simple anions in the molten salt, enhancing the transfer ability of simple anions, which is beneficial to improve the electrical conductivity of the molten salt. The calculated conductivity value agrees with the value that was measured. As the percentage of NdF3 rises, the calculated value of LiF–NdF3 molten salt conductivity falls, and the rate of decline slows. The reason for the change in conductivity was related to the ion variation.

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Acknowledgements

All authors acknowledge the funding from the National Natural Science Foundation of China (grant No.52174335 and 52074134).

Funding

This study was funded by National Natural Science Foundation of China (52174335) and National Natural Science Foundation of China (52074134).

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Authors and Affiliations

  1. Institute of Metallurgical and Chemical Engineering, Jiangxi University of Science and Technology, Ganzhou, 341000, China

    ZanHui Fu, ChunFa Liao, Xu Wang, GengFeng Deng, Xun Zhou & LiangHua Que

  2. National Rare Earth Functional Materials Innovation Center, Ganzhou, 341000, China

    ZanHui Fu, ChunFa Liao, Xu Wang, GengFeng Deng, Xun Zhou & LiangHua Que

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  1. ZanHui Fu
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  2. ChunFa Liao
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Contributions

ZF contributed to the conceptualization, methodology, formal analysis, investigation, writing–original draft, and visualization. CL was involved in the methodology, review and editing, visualization, and funding acquisition. XW contributed to the supervision, resources, and funding acquisition. GD assisted in the methodology, formal analysis, and investigation. XZ performed the formal analysis and investigation. LQ was involved in the formal analysis, investigation, and visualization.

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Correspondence to ChunFa Liao.

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Fu, Z., Liao, C., Wang, X. et al. Thermodynamic investigation on ion structure and conductivity of LiF–NdF3 molten salt. Theor Chem Acc 142, 115 (2023). https://doi.org/10.1007/s00214-023-03056-y

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