Enhanced thermal transport across the interface between charged graphene and poly(ethylene oxide) by non-covalent functionalization
Enhanced thermal transport across the interface between charged graphene and poly(ethylene oxide) by non-covalent functionalization
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DOI：
10.1016/j.ijheatmasstransfer.2021.122188
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发表时间：
2021-11
影响因子：
5.2
通讯作者：
Siyu Tian;Dezhao Huang;Zhihao Xu;Shiwen Wu;T. Luo;Guoping Xiong
中科院分区：
文献类型：
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作者：
Siyu Tian;Dezhao Huang;Zhihao Xu;Shiwen Wu;T. Luo;Guoping Xiong
电极和聚合物电解质之间的界面热传递在固态锂离子电池（SLIB）的热管理中起着至关重要的作用。用功能分子修饰电极表面可以有效地增加电极和聚合物（例如，电解质、隔膜）;然而，它们如何影响充电/放电期间SLIB中的界面热传递仍然未知。在这项工作中，我们进行分子动力学（MD）模拟研究的ITC之间的充电石墨烯电极和固态聚合物电解质（SPE）与离子液体（IL）的混合。我们发现，离子液体可以自组装在石墨烯电极表面，并作为非共价功能分子，可以显着提高充电/放电过程中的界面热传输，因为在界面处形成一个密集的阳离子或阴离子层。虽然带电石墨烯电极和IL离子之间的静电相互作用是形成这些致密界面层的原因，但ITC的增强主要是由带电石墨烯电极和IL之间增加的Lennard-Jones（LJ）相互作用贡献的。这项工作可能会提供有价值的见解，了解在充电/放电过程中的SLIBs的电极和电解质之间的界面热传输。
Interfacial thermal transport between electrodes and polymer electrolytes can play a crucial role in the thermal management of solid-state lithium-ion batteries (SLIBs). Modifying the electrode surface with functional molecules can effectively increase the interfacial thermal conductance (ITC) between electrodes and polymers (e.g., electrolytes, separators); however, how they influence the interfacial thermal transport in SLIBs during charge/discharge remains unknown. In this work, we conduct molecular dynamics (MD) simulations to investigate the ITC between charged graphene electrodes and solid-state polymer electrolytes (SPEs) mixed with ionic liquids (ILs). We find that ILs could self assemble at the graphene electrode surface and act as non-covalent functional molecules that could significantly enhance the interfacial thermal transport during charge/discharge because of the formation of a densely packed cationic or anionic layer at the interface. While the electrostatic interactions between the charged graphene electrode and the IL ions are responsible for forming these dense interfacial layers, the enhancement of ITC is mainly contributed by the increased Lennard-Jones (LJ) interactions between the charged graphene electrodes and ILs. This work may provide valuable insights into the understanding of interfacial thermal transport between electrodes and electrolytes of SLIBs during charge/discharge.