材料科学
电化学
锂(药物)
离子
分子动力学
解码方法
化学物理
动力学(音乐)
纳米技术
计算化学
物理化学
电极
计算机科学
物理
电信
量子力学
化学
医学
声学
内分泌学
作者
Xi Tan,Ming Chen,Jinkai Zhang,Shiqi Li,Huajie Zhang,Long Yang,Tian Sun,Xin Qian,Guang Feng
标识
DOI:10.1002/aenm.202400564
摘要
Abstract Lithium‐ion batteries (LIBs) have played an essential role in the energy storage industry and dominated the power sources for consumer electronics and electric vehicles. Understanding the electrochemistry of LIBs at the molecular scale is significant for improving their performance, stability, lifetime, and safety. Classical molecular dynamics (MD) simulations could directly capture the atomic and molecular motions and thus provide dynamic insights into the electrochemical processes and ion transport in LIBs during charging and discharging that are usually challenging to observe experimentally, which is momentous in developing LIBs with superb performance. This review discusses developments in MD approaches using non‐reactive force fields, reactive force fields, and machine learning potential for modeling chemical reactions and transport of reactants in the electrodes, electrolytes, and electrode‐electrolyte interfaces. It also comprehensively discusses how molecular interactions, structures, transport, and reaction processes affect electrode stability, energy capacity, and interfacial properties. Finally, the remaining challenges and envisioned future routes are commented on for high‐fidelity, effective simulation methods to decode the invisible interactions and chemical reactions in LIBs.
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