General

Li Xuejiao, female, associate research fellow, supervisor of master student

Shanghai Institute of Applied Physics, Chinese Academy of Sciences

E-mail: lixuejiao@sinap.ac.cn

Mailing address: 2019 Jialuo Road, Shanghai 201800


Research Areas

Researches on the structures, physical and chemical properties of molten salt systems as well as their structure-activity relationships by

​the combination methods of molecular dynamic simulations and thermophysical property experiments, including:

1. Material design and simulation calculation (including the design, preparation and verification of eutectic salt system)

2. Structures and thermophysical properties of molten salts (especially the relationship between microstructures and macroscopic properties)

3. Studies on the behavior of solute ions in molten salts (thermodynamic behavior of fission products, corrosion products and other impurity ions 

in fluoride/chloride molten salts)


Education

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)


Experience

   
Work Experience

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


Publications


Papers

1.     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.

2.     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.

3.     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, 154031.

4.     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).

5.     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.

6.     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.

7.     Li, X.; Xu, T.; Liu, M.; Liu, W.; Li, N.; Tang, Z.; Wang, J., FPMD studies on the microstructures and transport properties of molten MgCl2-NaCl-KCl with addition of active metals. Sol. Energy Mater. Sol. Cells 2021, 232, 111351.

8.     Xu, T.; Li, X.; Guo, L.; Wang, F.; Tang, Z., Powerful predictability of FPMD simulations for the phase transition behavior of NaCl-MgCl2 eutectic salt. Sol. Energy 2020, 209, 568-575.

9.     Li, X.; Zhang, Y.; Yue, B.; Yan, L.; Jiang, T.; Peng, S., Unifying the diffusion coefficients of lanthanides and actinides in binary molten salt mixtures: A data review. J. Mol. Liq. 2020, 297, 112106.

10.   Li, X.; Liu, W.; Tang, Z.; Xu, T.; Wang, J., Insight into dynamic interaction of molten MgCl2-NaCl-KCl with impurity water via FPMD simulations. J. Mol. Liq. 2020, 314, 113596.

11.   Li, X.; Li, N.; Liu, W.; Tang, Z.; Wang, J., Unrevealing the thermophysical properties and microstructural evolution of MgCl2-NaCl-KCl eutectic: FPMD simulations and experimental measurements. Sol. Energy Mater. Sol. Cells 2020, 210, 110504.

12.   Zhang, Y.; Song, J.; Li, X.; Yan, L.; Shi, S.; Jiang, T.; Peng, S., First principles calculation of redox potential for tetravalent actinides in molten LiCl-KCl eutectic based on vertical substitution and relaxation. Electrochim. Acta 2019, 293, 466-475.

13.   Li, X.; Zhang, L.; Tang, Z.; Liu, M., Fast oxygen transport in bottlelike channels for Y-doped BaZrO3: A reactive molecular dynamics investigation. J. Phys. Chem. C 2019, 123 (42), 25611-25617.

14.   Li, X.; Tang, Z.; Zhang, L., Molecular dynamics simulations of point/line defect structures and oxygen diffusion mechanism in yttrium-doped barium zirconate. Sci. Sin. Chim. 2019, 60 (1-10).



Research Interests

(1) Studies on thermophysical properties and microstructure evolution mechanism of chloride eutectic salt, 

Program Director,  December 2019 to November 2020

(2) Researches on diffusion mechanism of metal ions in molten chlorides and their redox potentials, 

Program Director, June 2020 to December 2022

(3) Corrosion evaluation and control of structural materials under high-temperature molten salts, 

Participation, national task, December 2021 to  November 2025

(4) Researches on key issues of supercritical CO2 solar thermal power generation, 

Participation,  April 2019 to March 2023


Conferences

(1) Studies on Thermophysical Properties and Microstructure Evolution Mechanism of the MgCl2-NaCl-KCl Eutectic Salt,  

2019 National Academic Conference on Molten Salt Chemistry and Technology, November, 2019

(2) Pyropoprocessing of spent nuclear fuels: Theoretical calculations and multiscale molecular simulations of solid behavior in molecular sales,

 253rd American Chemical Society, April 2017

(3) Molecular dynamic simulations of solid behavior in the LiCl-KCl molecular salt,

 4th International Molecular Simulation Conference, October 2016


Students

现指导学生

姜媛媛  硕士研究生  070301-无机化学