围绕钍铀燃料循环干法后处理中乏燃料盐体系的结构、性质及构效关系，采用理论模拟与实验相结合的方法开展系统研究，具体内容包括：

1. 基于多尺度分子动力学模拟，研究乏燃料盐的热动力学性质及其局域结构特征

2. 探究锕系元素与裂变产物在乏燃料盐中的理化行为，以及影响其分离性能的微观因素

3. 揭示乏燃料后处理过程中固-液、液-液以及气-液界面的作用机制，阐明其对分离过程的影响规律

   

070301-无机化学

熔盐体系关键元素分离的理论研究
多尺度模拟计算
熔盐界面化学

2022-01--中国科学院上海应用物理研究所   钍铀循环化学部, 副研究员
2019-01--2021-12   中国科学院上海应用物理研究所   熔盐化学与工程技术部, 助理研究员
2017-09--2018-08   美国佐治亚理工学院   公派联合培养博士
2013-09--2018-12   上海大学   博士研究生 (硕博连读)

现指导学生

姜媛媛  硕士研究生  070301-无机化学  

(1) Li, X.; Wang, Y.; Jiang, Y.; Gong, Y. Unraveling ionic conductivity mechanisms in BeF2-NdF3 molten salts via first-principles molecular dynamics. J. Phys. Chem. B 2026, 130 (11), 3120–3130. DOI: 10.1021/acs.jpcb.5c05326.

(2) Li, X.; Jiang, Y.; Gong, Y. Atomic-scale europium solute landscape governs the local structure and transport properties of the molten FLiBe salt. J Phys. Chem. B 2026, 130 (19), 2579–2604. DOI: 10.1021/acs.jpcb.5c07601.

(3) Wang, Y.; Jiang, Y.; Cui, S.; Li, X.; Gong, Y. Deciphering neodymium concentration-dependent structure-thermodynamics interplay in molten LiF-NdF3 salts: A multiscale mechanistic exploration. J. Phys. Chem. A 2025, 129 (35), 8075−8084. DOI: 10.1021/acs.jpca.5c03292.

(4) Li, X.; Jiang, Y.; Wang, Y.; Cui, S.; Gong, Y. Chemical footprints of thorium and uranium in molten LiF-BeF2 explored by first-principles molecular dynamics simulations. J. Phys. Chem. A 2025, 129 (6), 1583–1590. DOI: 10.1021/acs.jpca.4c07084.

(5) Jiang, Y.; Wang, Y.; Li, X.; Gong, Y. Temperature extensible deep potential model for molten NaF–BeF2–ZrF4: Predicting transport properties and local structure. J. Phys. Chem. B 2025, 129 (29), 7557–7566. DOI: 10.1021/acs.jpcb.5c02080.

(6) Li, X.; Xu, T.; Gong, Y. Compositional transferability of deep potential in molten LiF-BeF2 and LaF3 mixtures: prediction of density, viscosity, and local structure. Phys. Chem. Chem. Phys. 2024, 26 (15), 12044–12052. DOI: 10.1039/d4cp00079j.

(7) Li, X.; Cui, R.; Song, Y.; Gong, Y. Insights on the microstructural correlations of density and specific heat capacity for halophilic fission products and NaF-BeF2 molten mixtures. J. Nucl. Mater. 2024, 599, 155201. DOI: 10.1016/j.jnucmat.2024.155201.

(8) Zuo, Y.; Li, X.; Jiang, F.; She, C.; Huang, W.; Gong, Y. Electrochemical behavior of Sm(III)/Sm(II) and extraction of Sm on reactive electrode from molten LiF-BeF2. Sep. Purif. Technol. 2023, 315, 123737. DOI: 10.1016/j.seppur.2023.123737.

(9) Xu, T.; Li, X.; Wang, Y.; Tang, Z. Development of deep potentials of molten MgCl2-NaCl and MgCl2-KCl salts driven by machine learning. ACS Appl. Mater. Inter. 2023, 15, 14184−14195. DOI:10.1021/acsami.2c19272.

(10) Li, X.; Zhang, L.; Yan, L.; Liu, M.; Tang, Z. Dislocation-pipe diffusion of protons in hydrated yttrium-doped barium zirconate simulated by reactive molecular dynamics. ACS Appl. Energy Mater. 2022, 5, 7269–7276. DOI: 10.1021/acsaem.2c00805.

(11) Li, X.; Xu, T.; Liu, M.; Zuo, Y. Diffusion behaviors of HF in molten LiF-BeF2 and LiF-NaF-KF eutectics studied by FPMD simulations and electrochemical techniques. J. Nucl. Mater. 2022, 572, 154031. DOI: 10.1016/j.jnucmat.2022.154031.

(12) Li, X.; Xu, T.; Liu, M.; Song, Y.; Zuo, Y.; Tang, Z.; Yan, L.; Wang, J. Thermodynamic and kinetic corrosion behavior of alloys in molten MgCl2-NaCl eutectic: FPMD simulations and electrochemical technologies. Sol. Energy Mater. Sol. Cells 2022, 238, 111624. DOI: 10.1016/j.solmat.2022.111624.

（1）FLiBe熔盐中Th/U/Nd/Eu的局域结构与热动力学性质研究, 中国化学会第35届学术年会, 2026-04-13

（2）基于温度可扩展深势模型研究FNaBeZr熔盐的输运性质与局域结构, 2025年（第8届）熔盐化学与技术学术研讨会, 2025-08-04

（3）Chemical Footprints of Thorium, Uranium, and Lanthanum in Molten LiF-BeF2 Explored through Molecular Dynamic Simulation Technology, 54ème Journées des Actinides, 2025-03-21

（4）可溶性裂变产物对NaF-BeF2熔盐结构与性质的影, 第六届全国核化学与放射化学青年学术研讨会, 2024-08-12

（5）亲盐类裂变产物对熔盐结构和性质的影响, 中国化学会第34届学术年会, 2024-06-16

（6）干法后处理研究进展交流专题, 全国核燃料后处理专业学术交流会议, 2023-08-18

（7）氯化镁基熔盐热动力学性质的模拟计算与实验研究, 2023全国熔盐化学与技术学术会议, 2023-06-17

（8）MgCl2-NaCl-KCl共晶盐的热物性与微观结构演变机制的研究, 2019全国熔盐化学与技术学术会议, 2019-11-02

（9）Pyroprocessing of spent nuclear fuels: Theoretical calculations and multiscale molecular simulations of solute behavior in molten salts, 第253届美国化学会, 2017-04-01

（10）Molecular dynamic simulations of solute behavior in LiCl-KCl molten salt, 第四届国际分子模拟大会, 2016-10-23

（11）Maleimide: A potential building block for the design of proton exchange membranes studied by ab initio molecular dynamics simulations, 第30届中国化学会, 2016-07-03