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基于分子动力学的氧化石墨烯拉伸断裂行为与力学性能研究

李东波 刘秦龙 张鸿驰 雷蓬勃 赵冬

李东波, 刘秦龙, 张鸿驰, 雷蓬勃, 赵冬. 基于分子动力学的氧化石墨烯拉伸断裂行为与力学性能研究[J]. 力学学报, 2019, 51(5): 1393-1402. doi: 10.6052/0459-1879-19-175
引用本文: 李东波, 刘秦龙, 张鸿驰, 雷蓬勃, 赵冬. 基于分子动力学的氧化石墨烯拉伸断裂行为与力学性能研究[J]. 力学学报, 2019, 51(5): 1393-1402. doi: 10.6052/0459-1879-19-175
Li Dongbo, Liu Qinlong, Zhang Hongchi, Lei Pengbo, Zhao Dong. STUDY ON TENSILE FRACTURE BEHAVIOR AND MECHANICAL PROPERTIES OF GO BASED ON MOLECULAR DYNAMICS METHOD[J]. Chinese Journal of Theoretical and Applied Mechanics, 2019, 51(5): 1393-1402. doi: 10.6052/0459-1879-19-175
Citation: Li Dongbo, Liu Qinlong, Zhang Hongchi, Lei Pengbo, Zhao Dong. STUDY ON TENSILE FRACTURE BEHAVIOR AND MECHANICAL PROPERTIES OF GO BASED ON MOLECULAR DYNAMICS METHOD[J]. Chinese Journal of Theoretical and Applied Mechanics, 2019, 51(5): 1393-1402. doi: 10.6052/0459-1879-19-175

基于分子动力学的氧化石墨烯拉伸断裂行为与力学性能研究

doi: 10.6052/0459-1879-19-175
基金项目: 1)国家自然科学基金(51878547);国家自然科学基金(51641809);中国博士后基金(2018M633478);陕西省博士后基金资助项目
详细信息
    通讯作者:

    李东波

  • 中图分类号: O341

STUDY ON TENSILE FRACTURE BEHAVIOR AND MECHANICAL PROPERTIES OF GO BASED ON MOLECULAR DYNAMICS METHOD

  • 摘要: 与石墨烯相比,氧化石墨烯(graphene oxide, GO)的亲水性、分散性和反应活性更好,更易于作为增强材料而研发生成性能超常的复合材料,但另一方面,由于其电子结构较为复杂,致使目前有关力学方面的研究存在一定差异.本文利用分子动力学方法,建立了羟基、羧基和环氧基等官能团随机分布的GO原子模型;通过单向拉伸模拟,分析了其断裂行为,结果表明,远离羟基和羧基的环氧基对断裂具有"诱导"作用,并从化学成键、体系能量和应力分布三个角度对其机理进行了阐释;此外,进一步研究了拉伸应力$\!$-$\!$-$\!$应变曲线、极限强度、极限应变等力学性能与含氧官能团覆盖度间的关系,结果表明,极限强度、极限应变均随含氧官能团覆盖度的增大而呈减小趋势.分析认为,主要原因是官能团的出现对石墨烯面内的sp$^{2}$杂化形式造成了破坏,进而使得原子间键合能弱化,随着含氧官能团的覆盖度的增大,被弱化的键合能的数量和程度将越大,从而使得GO的极限强度、极限应变等越低. 研究结果可为GO的基础研究和工程应用提供参考.

     

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出版历程
  • 收稿日期:  2019-07-04
  • 刊出日期:  2019-09-18

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