非共价功能化增强带电石墨烯电极与聚环氧乙烷电解质界面的热传递
Enhanced Thermal Transport across the Interface between Charged Graphene Electrodes and Poly(ethylene oxide) Electrolytes by Non-covalent Functionalization
摘要：
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）模拟研究之间的ITC充电电极和固态聚合物电解质（SPE）与离子液体（IL）混合。我们发现，离子液体可以自组装在电极表面，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。虽然带电电极和离子液体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电极和离子液体之间增加的Lennard-Jones（LJ）相互作用贡献的。这项工作可能会提供有益的见解，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。
英文摘要：
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 electrodes and solid-state polymer electrolytes (SPEs) mixed with ionic liquids (ILs). We find that ILs could self assemble at the 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 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 electrodes and ILs. This work may provide useful insights into the understanding of interfacial thermal transport between electrodes and electrolytes of SLIBs during charge/discharge.
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