石墨烯/聚乙烯复合材料及其拉伸性能的分子动力学模拟

陈生辉; 吕强; 郭继成; 王志坤; 孙霜青; 胡松青

doi:10.11777/j.issn1000-3304.2017.16201

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石墨烯/聚乙烯复合材料及其拉伸性能的分子动力学模拟

研究论文 | 更新时间：2021-05-18

- 石墨烯/聚乙烯复合材料及其拉伸性能的分子动力学模拟
- Molecular Dynamics Simulations of Graphene/Polyethylene and Its Tensile Properties
- 高分子学报 2017年第4期页码：716-726
- 作者机构：
  
  1.中国石油大学 (华东) 理学院青岛 266580
  2.山东省高校新能源物理与材料科学重点实验室 (中国石油大学 (华东)) 青岛 266580
- 作者简介：
  
  胡松青, E-mail: songqinghu@upc.edu.cn Song-qing Hu, E-mail: songqinghu@upc.edu.cn
- 基金信息：
  
  中国石油科技创新基金(2015D-5006-0213);中央高校基本科研业务费专项资金(14CX02221A);中央高校基本科研业务费专项资金(16CX05017A)
- DOI：10.11777/j.issn1000-3304.2017.16201
  中图分类号：
- 纸质出版日期：2017-4-20，
  
  收稿日期：2016-6-15，
  
  修回日期：2016-7-18，
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陈生辉, 吕强, 郭继成, 王志坤, 孙霜青, 胡松青. 石墨烯/聚乙烯复合材料及其拉伸性能的分子动力学模拟[J]. 高分子学报, 2017,(4):716-726.

Sheng-hui Chen, Qiang Lv, Ji-cheng Guo, Zhi-kun Wang, Shuang-qing Sun, Song-qing Hu. Molecular Dynamics Simulations of Graphene/Polyethylene and Its Tensile Properties[J]. Acta Polymerica Sinica, 2017,(4):716-726.
陈生辉, 吕强, 郭继成, 王志坤, 孙霜青, 胡松青. 石墨烯/聚乙烯复合材料及其拉伸性能的分子动力学模拟[J]. 高分子学报, 2017,(4):716-726. DOI： 10.11777/j.issn1000-3304.2017.16201.

Sheng-hui Chen, Qiang Lv, Ji-cheng Guo, Zhi-kun Wang, Shuang-qing Sun, Song-qing Hu. Molecular Dynamics Simulations of Graphene/Polyethylene and Its Tensile Properties[J]. Acta Polymerica Sinica, 2017,(4):716-726. DOI： 10.11777/j.issn1000-3304.2017.16201.

摘要

利用分子动力学方法，模拟石墨烯/聚乙烯复合材料的微观结构和性能，并采用单轴拉伸模拟方法研究石墨烯/聚乙烯复合材料的拉伸性能.结果表明，在石墨烯/聚乙烯复合材料平衡构型中，聚乙烯基体分子在石墨烯表面处形成多层吸附层，吸附层处于动态稳定状态，层内分子可以发生扩散迁移.吸附层内聚乙烯分子发生“吸附固化”现象，分子弯曲程度减弱，发生有序排列，且在垂直于石墨烯方向的运动性能受到抑制.拉伸模拟结果表明，石墨烯能够提高聚乙烯材料的拉伸性能.在弹性区和屈服区，石墨烯阻碍了复合材料在垂直于拉伸方向的压缩变形，聚乙烯分子“吸附固化”结构保持稳定，引起体系整体应力的迅速升高.在软化区，由于石墨烯发生剧烈弯曲，“吸附固化”结构发生破坏，最终引起体系应力迅速减小.在弹性区和屈服区，体系应变主要引起了非键相互作用的改变.在软化区之后，应变主要导致了体系内分子成键相互作用的改变.应变速率能够提高复合材料的屈服应力，而不改变复合材料应力应变的整体趋势.

Abstract

Molecular dynamics simulations have been used to study the micro structures and properties of graphene/polyethylene composite

and tensile properties of the composite have also been analyzed using a uniaxial tension simulation. The results show that

different from the pure polyethylene model

multi adsorption layers are formed by polyethylene molecules on the graphene surface due to equilibrium structure of the composite model. These adsorption layers are dynamic stable

through which the polyethylene molecules can migrate during the simulation progress. "Adsorption curing" occurs in the adsorption layers

where the polyethylene molecules become more extended and ordered

and their movements are inhibited in the direction perpendicular to the graphene surface. Tension simulation suggests improvement in tensile properties of the polyethylene matrix brought by graphene. In elastic region and yield region

the graphene can inhibit compression deformation in directions perpendicular to the strain

which keeps the stability of "adsorption curing" structures and causes sharp increase of stress in the composite model before yield strain. In softening region

the graphene bends greatly in one of the perpendicular directions and the "adsorption curing" structures are damaged

which results in stress decrease after the yield strain. The strain increase leads to not only change of non-bond interactions in the first two regions but change of intramolecular bonding energy in the last region for the composite system. The yield stress of composite increases with the increase of strain rate

which

however

has no effects on the general trend of the stress-strain curves for the model.

关键词

分子动力学模拟石墨烯聚乙烯单轴拉伸复合材料

Keywords

Molecular dynamics simulationGraphenePolyethyleneUniaxial tensionComposite

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