基于分子动力学模拟的环氧/多层石墨烯界面拉伸性能

Interfacial Tensile Properties of Epoxy/Multilayer Graphene Based on Molecular Dynamics Simulation

采用分子动力学模拟方法研究了环氧/多层石墨烯(MLG)复合材料的拉伸性能。通过计算拉伸过程中体系的平均势能(PMF),最大力(Fmax)以及最大PMF所对应的拉伸位移来分析环氧/MLG复合材料界面的粘附性能。通过研究体系在拉伸过程中的微观结构和质量密度等的变化,揭示了环氧/MLG复合材料在拉伸作用下的界面失效机理。环氧/MLG复合材料在拉伸外力作用下,随着拉伸距离增大,拉伸力先线性增大,达到最大值99.68(kcal/mole?)之后,开始下降;当拉伸距离为25?时,拉伸力降为0,此时环氧从MLG上完全脱离。进一步通过计算拉伸过程中环氧基体中4个不同区域分子的均方位移和均方回转半径,分析了拉伸过程中环氧基体中分子的运动特性和规律。

A study based on molecular dynamics simulation was conducted to investigate the effect of epoxy/multilayer graphene （MLG） composite interface layer on tensile properties of composites. Potential of mean force,pulling force and pulling distance was calculated which analysis the adhesion behavior at the multilayer graphene epoxy/（MLG） composite interface. The mechanism of interface failure of epoxy/MLG composites under tension was revealed by studying the microstructure and mass density of the system during the tension process. Under the action of external forces, the tensile force of epoxy/MLG composites increased linearly with the tension displacement increasing. After reaching a maximum of 99.68 （kcal/mole ？）, it began to decrease. When the stretching distance is 25？, the tensile force droped to 0 and epoxy detached from the MLG at this time. Furthermore,the movement characteristics and regularities of epoxy molecules in the tension process were analyzed by calculating the mean square displacement and the mean square rotation radius of the four different areas of epoxy matrix during the tension process.