论文标题
石墨烯和氮化碳纳米硅脂对聚合物纳米复合材料的热传输特性的影响：一种组合分子动力学和有限元研究
Effect of graphene and carbon-nitride nanofillers on the thermal transport properties of polymer nanocomposites: A combined molecular dynamics and finite element study
论文作者
论文摘要
聚合物的低导热率是常用复合结构的大量缺点之一，一直是许多研究人员的重点，旨在通过在聚合物矩阵内包含高度传导的高性传导性填充剂，以实现高性能聚合物的纳米复合材料。因此，在本研究中，开发了使用非平衡分子动力学（NEMD）和有限元（FE）方法的多尺度方案，以探讨不同纳米尺寸填充剂（碳氮和石墨烯）对聚乙烯纳米复合材料的有效导热率的影响。我们表明，使用反应性键阶（REBO）间原子电位在室温下无定形聚乙烯的热导率接近0.36 0.05W/mk。同样，原子化的结果预测，与C3N和石墨烯纳米片相比，C2N纳米膜与聚乙烯具有更强的界面热电导（ITC）。此外，结果表明，C2N-多甲基，C3N多甲基烯和石墨烯 - 多甲基纳米复合材料的有效热电导率值分别为1％，分别为0.47、0.56和0.74 W/MK。换句话说，我们的模型结果表明，填充剂的热导率是定义纳米复合材料的有效导热率的主要因素。
Low thermal conductivity of polymers, which is one of the considerable drawbacks of commonly used composite structures, has been the focus of many researchers aiming to achieve high-performance polymer-based nanocomposites through the inclusion of highly thermally conductive fillers inside the polymer matrices. Thus, in the present study, a multiscale scheme using non-equilibrium molecular dynamics (NEMD) and finite element (FE) method is developed to explore the impact of different nano-sized fillers (carbon-nitride and graphene) on the effective thermal conductivity of polyethylene-based nanocomposites. We show that the thermal conductivity of amorphous polyethylene at room temperature using the reactive bond order (REBO) interatomic potential is nearly 0.36 0.05W/mK. Also, the atomistic results predict that, compared to the C3N and graphene nanosheets, the C2N nanofilm presents a much stronger interfacial thermal conductance (ITC) with polyethylene. Furthermore, the results indicate that the effective thermal conductivity values of C2N-polyethylene, C3N-polyethylene, and graphene-polyethylene nanocomposite, at constant volume fractions of 1%, are about 0.47, 0.56, and 0.74 W/mK, respectively. In other words, the results of our models reveal that the thermal conductivity of fillers is the dominant factor that defines the effective thermal conductivity of nanocomposites.
