Prediction of thermodynamic properties and microstructure of UF4 in LiF-BeF2 and LiF-NaF-KF systems through molecular dynamics simulation

IF 3.2 2区工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Nuclear Materials Pub Date : 2025-07-25 DOI:10.1016/j.jnucmat.2025.156054

Xiao-Yu Zhang , Jian-Xing Dai , Wei Zhang , A-Li Wen , Cui-Lan Ren , Hai-Ying Fu , He-Fei Huang

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引用次数: 0

Abstract

This study employs classical molecular dynamics (CMD) simulations to predict the thermodynamic and structural properties of UF₄ in LiF-BeF₂ and LiF-NaF-KF molten salts, which are potential fuel carriers and coolants for Molten Salt Reactors (MSRs). We systematically investigate the density, diffusion coefficients, viscosity, and local structures of these systems at varying UF₄ concentrations (1 % to 25 %) and temperatures (1123 K to 1523 K). Our results reveal a strong linear relationship between density and temperature, while diffusion coefficients and viscosity adhere to the Arrhenius equation. Notably, the local structural analysis highlights the formation of U-F-U and Be-F-Be network structures in UF₄-LiF-BeF₂, and Na-F-U and K-F-U networks in UF₄-LiF-NaF-KF, which significantly influence the physical properties. These findings provide critical insights for reactor design, safety analysis, and fuel cycle optimization.

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通过分子动力学模拟预测LiF-BeF2和LiF-NaF-KF体系中UF4的热力学性质和微观结构

本研究采用经典分子动力学（CMD）模拟方法预测了UF4在LiF-BeF2和LiF-NaF-KF熔盐中的热力学和结构性质。LiF-BeF2和LiF-NaF-KF熔盐是熔盐堆（MSRs）潜在的燃料载体和冷却剂。我们系统地研究了这些体系在不同UF4浓度（1%至25%）和温度（1123 K至1523 K）下的密度、扩散系数、粘度和局部结构。我们的研究结果表明密度和温度之间存在很强的线性关系，而扩散系数和粘度之间则遵循Arrhenius方程。值得注意的是，局部结构分析强调了uf4 - liff - be2中U-F-U和Be-F-Be网络结构的形成，以及uf4 - liff - naf - kf中Na-F-U和K-F-U网络的形成，这些网络对物理性质有显著影响。这些发现为反应堆设计、安全分析和燃料循环优化提供了重要的见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Nuclear Materials 工程技术-材料科学：综合

CiteScore

5.70

自引率

25.80%

发文量

601

审稿时长

63 days

期刊介绍： The Journal of Nuclear Materials publishes high quality papers in materials research for nuclear applications, primarily fission reactors, fusion reactors, and similar environments including radiation areas of charged particle accelerators. Both original research and critical review papers covering experimental, theoretical, and computational aspects of either fundamental or applied nature are welcome. The breadth of the field is such that a wide range of processes and properties in the field of materials science and engineering is of interest to the readership, spanning atom-scale processes, microstructures, thermodynamics, mechanical properties, physical properties, and corrosion, for example. Topics covered by JNM Fission reactor materials, including fuels, cladding, core structures, pressure vessels, coolant interactions with materials, moderator and control components, fission product behavior. Materials aspects of the entire fuel cycle. Materials aspects of the actinides and their compounds. Performance of nuclear waste materials; materials aspects of the immobilization of wastes. Fusion reactor materials, including first walls, blankets, insulators and magnets. Neutron and charged particle radiation effects in materials, including defects, transmutations, microstructures, phase changes and macroscopic properties. Interaction of plasmas, ion beams, electron beams and electromagnetic radiation with materials relevant to nuclear systems.