Research Progress on Computational Simulation in Design and Optimization of Electrolytes
投稿时间：2026-06-14  修订日期：2026-08-01
DOI：
Key Words:electrolytes  molecular dynamics simulation  density functional theory
Fund Project:山东省自然科学基金面上项目(No. ZR2023MC130)；全国重点实验室建设重大科研专项(No. 2025ZDGZ02)。
作者单位邮编
陈庆涵 齐鲁工业大学山东省科学院绿色造纸与资源循环全国重点实验室 250353
吴朝军* 齐鲁工业大学山东省科学院绿色造纸与资源循环全国重点实验室 250353
陈业红 齐鲁工业大学山东省科学院绿色造纸与资源循环全国重点实验室 
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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.
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