Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites
Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites
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DOI：
10.1039/c7cp01552f
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发表时间：
2017-05-28
影响因子：
3.3
通讯作者：
Wilson, M. R.
中科院分区：
文献类型：
--
作者：
Guryel, S.;Walker, M.;Wilson, M. R.
使用经典分子动力学（MD）模拟研究了三种聚合物/石墨烯纳米复合材料的结构和形态。该模拟使用三种聚合物的 10 单体低聚链：聚乙烯 (PE)、聚苯乙烯 (PS) 和聚偏二氟乙烯 (PVDF)。石墨烯表面聚合物链的结构已通过配对相关函数 (PCF)、g(r)、g(theta) 和 g(r, theta) 进行了研究和表征。此外，还分析了三种聚合物/石墨烯纳米复合材料体系中温度对石墨烯/聚合物相互作用的影响。结果表明，石墨烯通过提供结晶成核位点，根据石墨烯片的方向引导低聚物晶体的生长，从而在 PE 和 PVDF 系统中诱导有序，而 PS 系统在石墨烯存在的情况下保持无序。总体结果与一些作者最近的量子化学研究结果一致。
The structure and morphology of three polymer/graphene nanocomposites have been studied using classical molecular dynamics (MD) simulations. The simulations use 10-monomer oligomeric chains of three polymers: polyethylene (PE), polystyrene (PS) and polyvinylidene fluoride (PVDF). The structure of the polymer chains at the graphene surface has been investigated and characterized by pair correlation functions (PCF), g(r), g(theta) and g(r, theta). In addition, the influence of the temperature on the graphene/polymer interactions has been analysed for each of the three polymer/graphene nanocomposite systems. The results indicate that graphene induces order in both the PE and PVDF systems by providing a nucleation site for crystallisation, steering the growth of oligomer crystals according to the orientation of the graphene sheet, whereas the PS system remains disordered in the presence of graphene. The overall results are in line with the findings in a recent quantumchemical study by some of the present authors.