研究论文
Thermal runaway mechanism of LiFePO 4 battery electrolytes: a molecular dynamics and density functional theory simulation study
Jun Xie, Ping Huang, Guowei Xia, Yixiao Zhang, Yutong Zhang, Kun Tian, Qing Lian Xie
North China Electric Power University
来源Physical Chemistry Chemical Physics
年份2025
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摘要与影响
摘要 · 完整
Temperature increase has a dual effect on the migration behavior of ions. Solvent degradation, influenced by the molecular structure, PF 5 catalysis, and bond dissociation, exhibits a “rise-fall-rise” characteristic in its rate.
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学术脉络
学科主题
工程Advanced Battery Materials and Technologies
Advanced Battery Technologies Research · Advancements in Battery Materials
参考文献 46
ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials
被引 168Md Mahbubul Islam, Alireza Ostadhossein, Oleg A. Borodin · Physical Chemistry Chemical Physics · 2014
Quantitative Molecular Representation of Asphaltenes and Molecular Dynamics Simulation of Their Aggregation
被引 218Edo Sicco Boek, Dmitriy S. Yakovlev, Thomas Fraser Headen · Energy & Fuels · 2009
Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF
被引 183Dmitry Bedrov, Grant D. Smith, Adri C. T. van Duin · The Journal of Physical Chemistry A · 2012
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Coupling Se-Vacancy-Rich FeSe 2 /Bi 2 Se 3 Heterojunction and Microhydration-Guided Water-in-Oil Electrolyte for Ultrahigh-Performance Hybrid-Ion Batteries
被引 1Ting Zhou, Guangwu Zhang, Kaifeng Huang · Nano Letters · 2026
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