功能材料设计、分子动力学模拟、理论与计算化学
招生专业：材料学、材料物理与化学、无机化学，欢迎报考！
主要开展新能源与材料化学相关体系的理论与计算化学方面的研究。使用计算机模拟方法深入理解微观分子间的相互作用，使之与宏观物理化学性质联系起来。应用体系主要为能源材料、电解质体系等，研究兴趣在于界面的物理化学性质、溶剂化效应等。
1. R. Gao, Y.T. Zhang, P. Chen,* T.Y. Yan,* and X.P. Gao, High Entropy Metal Phosphide Activated Fluorinated Carbon as Electroactive Host for Extra High Cathode Capacity in Lithium-Sulfur Batteries, Adv. Funct. Mater., (2025), DOI: 10.1002/adfm.202502090.
2. Y.H. Zhou, S.Y. Wu, X.Z. Ren, H.J. Li, S. Li,* and T.Y. Yan,* Effects of salt fraction on the Na+ transport in salt-in-ionic liquid electrolytes, Chin. Chem. Lett., 2025, 36, 110048.
3. J. Liu, Y.H. Zhou, T.Y. Yan,* X.P. Gao,* Perspectives of High‐Performance Li–S Battery Electrolytes, Adv. Funct. Mater., 2024, 34(4): 2309625.
4. X.Z. Ren and T.Y. Yan,* Molecular dynamics simulation on the charge transport properties in a salt-in-ionic liquid electrolyte ,J. Phys. Chem. B, 2023, 127(48): 10434-10446.
5. J.K. Gu, Y.Z. Jia, X.Z. Ren, S. Li,* T.Y. Yan,* The effects of C2-methylation of imidazolium-based ionic liquid electrolytes on the lithium-ion transport, J. Mol. Liq., 2023, 369: 120815.
6. B.H. Zhang, Y.Z. Jia, Y.H. Zhou, S.H. Ye, T.Y. Yan,* X.P. Gao,* The fluctuating standard potential of lithium in organic solvents, Chem. Commun., 2022, 58 (30): 4747-4750.
7. M.L. Liu, T.Y. Yan,* A Unified Approach to Derive Atomic Partial Charges and Polarizabilities of Ionic Liquids, J. Chem. Theor. Comput., 2022, 18 (7): 4342-4353.
8. B.H. Zhang, J.F. Wu, J.K. Gu, S. Li, T.Y. Yan,* X.P. Gao,* The fundamental understanding of lithium polysulfides in ether-based electrolyte for lithium–sulfur batteries, ACS Energy Lett., 2021, 6(2): 537-546.
9. X.M. Xu, S.H. Ye, S. Liu, T.Y. Yan,* Silver Iodide as a Host Material of Sulfur for Li–S Battery, J. Electrochem. Soc., 2021, 168 (6): 060536.
10. C.Y. Gu, L. Yin, S. Li, B.H. Zhang, X.H. Liu, T.Y. Yan,* Differential capacitance of ionic liquid and mixture with organic solvent, Electrochim. Acta, 2021, 367: 137517.
11. Y.H. Zeng, A.L. Li, T.Y. Yan,* Hydrogen bond dynamics in the solvation shell on proton transfer in aqueous solution”, J. Phys. Chem. B, 2020, 124(9): 1817-1823.
12. J.F. Wu, B.H. Zhang, S. Liu, Y.H. Song, S. Ye,* T.Y. Yan,* X.P. Gao, Grafting polysulfides into a functional N-halo compound for high-performance lithium–sulfur battery, Sci. China Mater. , 2020, 63(10): 2002-2012.
