Structural and Dynamical Properties of Polyethylene/Graphene Nanocomposites through Molecular Dynamics Simulations
Structural and Dynamical Properties of Polyethylene/Graphene Nanocomposites through Molecular Dynamics Simulations
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DOI：
10.3390/polym7030390
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发表时间：
2015-02
期刊：
影响因子：
5
通讯作者：
A. Rissanou;A. J. Power;V. Harmandaris
中科院分区：
文献类型：
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作者：
A. Rissanou;A. J. Power;V. Harmandaris
详细的原子（联合原子）分子动力学模拟的几个石墨烯基聚合物（聚乙烯，PE）纳米复合材料系统已经进行。具有不同尺寸的石墨烯片的系统已经在相同的石墨烯浓度（~3%）下进行了模拟。此外，还研究了周期性石墨烯层（“无限片”）。PE链的结构和动力学性质的结果，提出了各种系统，并从相应的散装系统的数据进行比较。材料的最终性质是石墨烯片尺寸、流动性和波动的复杂影响的结果。对混杂系统的密度、结构和动力学特性进行了详细的研究。特别强调的是由于PE/石墨烯界面的空间不均匀性，这是通过基于径向距离的石墨烯的质心的详细分析研究的。链段动力学被发现是较慢的，相比，散装的，在PE/石墨烯界面的5至10倍。此外，还从构象性质（即，）和流动性。
Detailed atomistic (united atoms) molecular dynamics simulations of several graphene based polymer (polyethylene, PE) nanocomposite systems have been performed. Systems with graphene sheets of different sizes have been simulated at the same graphene concentration (~3%). In addition, a periodic graphene layer (“infinite sheet”) has been studied. Results concerning structural and dynamical properties of PE chains are presented for the various systems and compared to data from a corresponding bulk system. The final properties of the material are the result of a complex effect of the graphene’s sheet size, mobility and fluctuations. A detailed investigation of density, structure and dynamics of the hybrid systems has been conducted. Particular emphasis has been given in spatial heterogeneities due to the PE/graphene interfaces, which were studied through a detailed analysis based on radial distances form the graphene’s center-of-mass. Chain segmental dynamics is found to be slower, compared to the bulk one, at the PE/graphene interface by a factor of 5 to 10. Furthermore, an analysis on the graphene sheets characteristics is presented in terms of conformational properties (i.e., wrinkling) and mobility.