Multiscale Simulation for Electrolyte Design: From Microstructure-Property Decoding to Macroscopic Performance Prediction

doi:10.1016/j.ensm.2026.104927

2026-01-25

PRE

DOI：10.1016/j.ensm.2026.104927

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• 多尺度模拟将电解质微观结构与宏观性能连接起来。• 结合DFT和MD模拟解码溶剂化和界面动力学。• 机器学习加速了电池电解质的高通量筛选。• 将原子尺度机制与电池性能连接起来增强了电解质的发展。

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Energy Storage Materials

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ansto

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Nanjing University of Science and Technology

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Chinese Academy of Sciences

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