石墨烯/丁腈橡胶复合材料性能的分子动力学模拟  

Molecular Dynamics Simulation on Properties of Graphene/NitrileButadiene Rubber Composites

作　　者：唐黎明[1] 纪平 王新楠 何恩球[2] TANG Liming;JI Ping;WANG Xinnan;HE Enqiu(College of Mechanical and Power Engineering,Shenyang University of Chemical Technology,Shenyang 110142,China;College of Mechanical Engineering,Shenyang University of Technology,Shenyang 110870,China)

机构地区：[1]沈阳化工大学机械与动力工程学院,辽宁沈阳110142 [2]沈阳工业大学机械工程学院,辽宁沈阳110870

出　　处：《材料科学与工程学报》2023年第3期509-513,526,共6页Journal of Materials Science and Engineering

基　　金：辽宁省自然科学基金指导计划资助项目(20180550640);辽宁省教育厅资助项目(LJ2020018)。

摘　　要：运用分子动力学模拟(MDS)对石墨烯(GR)增强丁腈橡胶(NBR)复合材料的力学性能和摩擦学性能进行研究。采用恒应变法计算结构的力学性能,并运用自由体积理论对材料力学性能增加的机制进行解释。建立纯丁腈橡胶和石墨烯/丁腈橡胶复合材料两种分子模型,分别对顶部和底部的铁摩擦配副施加剪切载荷,以研究石墨烯改善丁腈橡胶摩擦学性能的机制。研究结果表明,在橡胶中加入石墨烯,增加了复合材料结构的致密性,使复合材料体系的刚性得到增强,力学性能得到提升;石墨烯与聚合物分子链之间存在较强的相互作用,降低了Fe层对复合材料的磨损消耗。该研究从微观尺度分析了石墨烯增强聚合物性能的机制,丰富和发展了橡胶摩擦学理论。Mechanical and tribological properties of graphene(GR)reinforced nitrile butadiene rubber(NBR)composites were investigated by molecular dynamics simulation(MDS).The mechanical properties of the material are calculated by the constant strain method and the mechanism of the increase of mechanical properties is explained by the free volume theory.Two molecular models of pure NBR and graphene/NBR composites were established.Sheard loads were applied to the iron friction pairs at the top and bottom,respectively.The mechanism of graphene improving the tribological properties of NBR was studied.These results show that the addition of graphene to rubber increases the compactness of the composite structure,enhances the rigidity of the composite system,and improves the mechanical properties.There is a strong interaction between graphene and polymer molecular chains,which reduces the wear consumption of Fe layers on the composites.The mechanism of graphene enhancing polymer properties was analyzed at the micro scale,enriching and developing the theory of rubber tribology.

关 键 词：石墨烯 丁腈橡胶 分子动力学 力学性能 摩擦性能 

分 类 号：TB322[一般工业技术—材料科学与工程]