计算模拟在电解质设计与优化中的研究进展

Research Progress on Computational Simulation in Design and Optimization of Electrolytes

关键词:  电解质  分子动力学模拟  密度泛函理论

Key Words:electrolytes  molecular dynamics simulation  density functional theory

摘要:电解质是电池中离子传输的核心介质，其溶剂化结构和界面行为直接影响电池的能量密度和安全性。传统实验面临原子/分子尺度机理难解析、组分间相互作用规律难揭示、配方调控周期长等技术瓶颈。以分子动力学模拟（MD）、密度泛函理论（DFT）为核心的计算模拟技术，为破解上述难题提供了有效途径。本文系统综述了通过DFT计算在电子结构层面评估电解质的氧化还原稳定性及界面反应机理；同时利用MD模拟从动态结构层面揭示离子溶剂化结构和迁移路径，最后对计算模拟在未来电解质的设计与优化进行了展望。

Abstract:Electrolytes are the core medium for ionic transport in batteries. Their solvation structure and interfacial behavior directly affect the energy density and safety of batteries. Conventional experimental methods suffer from prominent technical bottlenecks, including difficulty in interpreting mechanisms at the atomic and molecular scale, clarifying interaction rules between components, and long cycles for formula regulation. Computational simulation technologies represented by Molecular Dynamics (MD) and Density Functional Theory (DFT) provide effective solutions to the above problems. This paper systematically reviews the application of DFT calculations in evaluating the redox stability and interfacial reaction mechanism of electrolytes from the electronic structure perspective, and introduces how MD simulations reveal ionic solvation structure and migration pathways at the dynamic structural level. Finally, the prospects of computational simulation for the future design and optimization of electrolytes are put forward.