石墨烯/聚甲基丙烯酸甲酯纳米复合材料的拉伸性能:粗粒化分子动力学模拟

Mechanical performance of graphene/polymethyl-methacrylate nano-composites under tension loads: A coarse-grained molecular dynamic simulation

  • 摘要: 高强度是复合材料设计追求的重要目标,自然界中的珍珠层具有优异的力学性能,受其复杂的层次结构的启发,设计了一种石墨烯交错排布增强聚甲基丙烯酸甲酯的纳米复合材料。利用粗粒化分子动力学模拟,系统地研究了拉伸载荷作用下石墨烯的二维几何形状、层数、空间排布对纳米复合材料整体力学性能的影响。结果表明,不同几何形状的石墨烯对复合材料的增强效果有很大的差异,其中,矩形与锯齿形接近,都强于梯形石墨烯;存在最佳的石墨烯层数使复合材料的整体拉伸力学性能最强;减少石墨烯层间距离或增加重叠距离,都可提升其力学性能。总之,现有的研究结果揭示了各个因素的影响规律及微观机制,为设计具有目标性能的纳米复合材料提供了理论指导。

     

    Abstract: Strength is a important factor to consider when designing high-performance composite materials. Inspired by the excellent mechanical properties and complex hierarchical structure of nacre, a nanocomposite was designed, in which the graphene layers were interlaced in the polymethyl methacrylate matrix. Coarse-grained molecular dynamics simulations were used to investigate the effect of various geometrical variations on the mechanical properties under tension loads, including the two-dimensional geometric shapes of graphene, the number of graphene layers, the interlayer distance of the graphene sheets and the overlap length of the graphene sheets. The simulation results show that the strengthening effects of different geometries of graphenes on composites are very different, among which, the rectangle and sawtooth shapes are close to each other and are stronger than the trapezoidal graphene. There is an optimal number of graphene layers to make the composite have the strongest overall mechanical properties. The mechanical properties of graphene can be improved by reducing the interlayer distance of the graphene sheets or increasing the overlap length of the graphene sheets. Overall, this paper systematically studies the influencing factors of graphene-reinforced polymer composites and reveals the influence rules and microscopic mechanisms of each factor. This study provides a useful guidance for the design of nanocompo-sites with targeted properties.

     

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