PTFE/石墨烯复合材料拉伸性能的分子动力学模拟  

Molecular Dynamics Simulation of Tensile Properties of PTFE/Graphene Composites

作　　者：焦杰彪 韩登佳 杨潞霞 付一政[1,2,3,4] Jiao Jiebiao;Han Dengjia;Yang Luxia;Fu Yizheng(School of Materials Science and Engineering,North University of China,Taiyuan 030051,China;Shanxi Province Key Laboratory of Functional Nanocomposites,School of Materials Science and Engineering,North University of China,Taiyuan 030051,China;Research Center for Engineering Technology of Polymeric Composites of Shanxi Province,School of Materials Science and Engineering,North University of China,Taiyuan 030051,China;School of Chemical Science and Engineering,Tongji University,Shanghai 200092,China;Computer Department,Taiyuan Normal University,Taiyuan 030006,China)

机构地区：[1]中北大学材料科学与工程学院,太原030051 [2]中北大学材料科学与工程学院纳米复合材料山西省重点实验室,太原030051 [3]中北大学材料科学与工程学院山西省高分子复合材料工程技术研究中心,太原030051 [4]同济大学化学科学与工程学院,上海200092 [5]太原师范学院计算机系,太原030006

出　　处：《工程塑料应用》2021年第9期73-76,86,共5页Engineering Plastics Application

基　　金：山西省新材料产业创新学科群项目;西安204所开放合作创新基金项目(204-J-2020-1437)。

摘　　要：采用分子动力学模拟方法研究了纯聚四氟乙烯(PTFE)和PTFE/石墨烯复合材料的拉伸性能。构建了纯PTFE和PTFE/石墨烯复合材料的模型,优化后再使用单轴拉伸模拟方法计算两种材料的拉伸性能,应变率设定为5×10^(8)s^(-1)。结果表明,加入石墨烯后,复合材料的拉伸强度下降了约16%。通过分析拉伸过程中的两种模型结构变化、质量密度的变化以及界面能量,揭示了石墨烯降低PTFE拉伸性能的微观机理,为研究纳米填料对聚合物复合材料拉伸性能的影响提供理论指导。The tensile properties of pure polytetrafluoroethylene(PTFE)and PTFE/graphene composite were studied by molecular dynamics simulation method.The models of pure PTFE and PTFE/graphene composite were constructed.After optimization,the uniaxial tensile simulation method was used to calculate the tensile properties of the two materials,and the strain rate was set to 5×10^(8)s^(-1).The results show that after adding graphene,the tensile strength of the composite material decreased by about 16%.By analyzing the structure changes,mass density changes and interface energy of the two models during the stretching process reveals that the microscopic mechanism of graphene reducing the tensile properties of PTFE,and provides theoretical guidance for studying the influence of nanofillers on the tensile properties of polymer composites.

关 键 词：石墨烯 聚四氟乙烯 拉伸性能 分子动力学模拟 

分 类 号：TQ325.4[化学工程—合成树脂塑料工业]