Citation: Zhenhui Liu, Helang Huang, Xiangmin Feng, Yulin Zhang, Yan Huang, Li Zhou, Zhenming Xu, Mingbo Zheng, Laifa Shen. “虚实结合”的综合化学实验——锂离子电池快充电解液的模拟与验证[J]. University Chemistry, ;2026, 41(10): 354-363. doi: 10.12461/PKU.DXHX202510064 shu

“虚实结合”的综合化学实验——锂离子电池快充电解液的模拟与验证

Zhenhui Liu ¹ ,
Helang Huang ¹ ,
Xiangmin Feng ¹ ,
Yulin Zhang ¹ ,
Yan Huang ^2,, ,
Li Zhou ¹ ,
Zhenming Xu ¹ ,
Mingbo Zheng ^1,, ,
Laifa Shen ^1,,

1.
College of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, Jiangsu Province, China;
2.
College of Computer Science and Technology/Human Resources Department, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, Jiangsu Province, China

Corresponding author: Yan Huang, Mingbo Zheng, Laifa Shen,
Received Date: 16 October 2025
Accepted Date: 24 November 2025

分子动力学模拟已广泛应用于化学和材料科学等领域的科学研究，但目前的本科教学对于这方面的训练较少。为了培养学生的化学计算与设计思维，并增强其对锂离子电池这一重要电化学储能器件的理解，我们设计了一个融合分子动力学模拟与电化学测试的综合实验。本课程实验以一种尚未报道的快充锂离子电池电解液为研究对象，涵盖了从分子和溶液结构建模、结构优化，到等温等压(NPT)和等温等容(NVT)系综分子动力学模拟及电解液性质计算等关键步骤。此外，实验还包括基于该电解液的纽扣电池组装与快充性能测试。通过先利用模拟仿真方法分析电解液的微观性质，再结合实验验证其快充性能，学生将在理论分析、软件应用和实验操作等方面得到全面训练，有助于提升学生将理论与实践相结合、解决复杂科学问题的能力。
- Computational chemistry,
- Lithium-ion battereis,
- Molecular simulation,
- Electrolyte,
- Fast charging
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沈阳化工大学材料科学与工程学院沈阳 110142