Sun Shuangqing, Chen Shenghui, Weng Xuanzhou, Shan Fei, Hu Songqing
School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, China.
Institute of Advanced Materials, China University of Petroleum (East China), Qingdao 266580, China.
Polymers (Basel). 2019 Jan 11;11(1):121. doi: 10.3390/polym11010121.
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.
通过分子动力学模拟，对从填充有碳纳米管（CNT）的环氧/石墨烯复合材料中拉出石墨烯的过程进行了模拟。计算了相互作用能和界面粘附能，以分析添加CNT对石墨烯与环氧基质之间界面粘附的影响，其中CNT半径、CNT与石墨烯片之间的距离、CNT轴向以及CNT壁数各不相同。一般来说，添加CNT会增强石墨烯与聚合物基质之间的界面粘附。首先，较大的CNT半径会导致石墨烯与基质之间的界面粘附更强。其次，当CNT离石墨烯片更远时，石墨烯与基质之间的界面粘附会变弱。第三，CNT轴向对平衡结构中石墨烯的界面粘附影响很小。然而，它在石墨烯拉出过程中起着重要作用。最后，与单壁CNT相比，当向基质中添加双壁CNT时，石墨烯与基质之间的界面粘附更强。
