Focusing on the structure, properties, and structure-activity relationship of spent fuel salt systems in the rereprocessing of the thorium-uranium fuel cycle, systematic research will be conducted by combining theoretical simulations and experimental methods. The specific contents include:

1. Investigating the thermodynamic and kinetic properties as well as the local structural characteristics of spent fuel salts through multi-scale molecular dynamics simulations;
2. Exploring the physicochemical behavior of actinides and fission products in spent fuel salts, along with the microscopic factors affecting their separation performance;
3. Revealing the interaction mechanisms at solid-liquid, liquid-liquid, and gas-liquid interfaces during spent fuel reprocessing, and elucidating their influence patterns on the separation process.

September, 2017 to August, 2018:  Georgia Institute of Technology, Materials Science and Engineering, joint PhD

September, 2013 to December, 2018:  Shanghai University, College of Science (continuous degree of master and PhD)

   

January 2022 until now:  Associate Research Fellow, Department of Thorium Uranium Cycle Chemistry, 

Shanghai Institute of Applied Physics (SINAP), Chinese Academy of Sciences (CAS)

January 2019 to December 2021: Assistant Research Fellow, Department of Molten Salt Chemistry and Engineering Technology, SINAP, CAS

(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) Li, X. Influence of ZrF4 additive on the local structures and thermophysical properties of molten NaF-BeF2. J. Mol. Liq. 2024, 393, 123681. DOI: 10.1016/j.molliq.2023.123681.

(9) 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.

(10) 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.

(11) Xu, T.; Li, X.; Li, N.; Liu, M.; Wang, F.; Tang, Z. In-depth explorations on the microstructural, thermodynamic and kinetic characteristics of MgCl2-KCl eutectic salt. J. Mol. Liq. 2022, 347, 118275. DOI: https://doi.org/10.1016/j.molliq.2021.118275.

(12) Liu, M.; Li, X.; Xu, T.; Yan, L.; Tang, Z. Mapping relationships between cation-F bonds and the heat capacity, thermal conductivity, viscosity of molten NaF-BeF2. J. Mol. Liq. 2022, 354, 118915. DOI: 10.1016/j.molliq.2022.118915.

(13) Liu, M.; Li, X.; Wang, Y.; Xu, T.; Yan, L.; Tang, Z. Elaborating the high thermal storage and conductivity of molten NaCl-KCl-NaF eutectic from microstructures by FPMD simulations. J. Mol. Liq. 2022, 346, 117054. DOI: https://doi.org/10.1016/j.molliq.2021.117054.

(14) Li, X.; Zhang, L.; Yan, L.; Liu, M.; Tang, Z. Dislocation-pipediffusion 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.

(15) 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.

(16) 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.

 

现指导学生

姜媛媛  硕士研究生  070301-无机化学