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Effect of Carbon Nanotube Addition on the Interfacial Adhesion between Graphene and Epoxy: A Molecular Dynamics Simulation

机译：碳纳米管添加对石墨烯与环氧树脂之间界面黏附的影响：分子动力学模拟

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The pullout process of graphene from an epoxy/graphene composite filled with a carbon nanotube (CNT) was simulated by molecular dynamics simulations. The interaction energy and the interfacial adhesion energy were calculated to analyze the effect of CNT addition on the interfacial adhesion between the graphene and the epoxy matrix, with varying CNT radii, distances between the CNT and the graphene sheet, CNT axial directions, and the number of CNT walls. Generally, the addition of a CNT strengthens the interfacial adhesion between the graphene and the polymer matrix. Firstly, a larger CNT radius induces a stronger interfacial adhesion of graphene with the matrix. Secondly, when the CNT is farther away from the graphene sheet, the interfacial adhesion of graphene with the matrix becomes weaker. Thirdly, the CNT axial direction has little effect on the interfacial adhesion of graphene in the equilibrium structure. However, it plays an important role in the graphene pullout process. Finally, compared with a single-walled CNT, the interfacial adhesion between graphene and the matrix is stronger when a double-walled CNT is added to the matrix.
机译：通过分子动力学模拟来模拟从填充有碳纳米管（CNT）的环氧/石墨烯复合物中拉出石墨烯的过程。计算了相互作用能和界面粘合能，分析了碳纳米管的加入，碳纳米管半径，碳纳米管与石墨烯片之间的距离，碳纳米管轴向和碳纳米管数量对碳纳米管与碳纳米管之间界面粘合力的影响。的CNT壁。通常，CNT的添加增强了石墨烯和聚合物基质之间的界面粘合。首先，较大的CNT半径会引起石墨烯与基体之间更强的界面粘合。其次，当CNT远离石墨烯片时，石墨烯与基体的界面粘合性变弱。第三，碳纳米管的轴向对平衡结构中石墨烯的界面粘合影响很小。但是，它在石墨烯拉出过程中起着重要作用。最后，与单壁碳纳米管相比，当将双壁碳纳米管添加到基体中时，石墨烯与基体之间的界面附着力更强。

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