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Mechanical and Self-Healing Behavior of Matrix-Free Polymer Nanocomposites Constructed via Grafted Graphene Nanosheets.
Langmuir ( IF 3.7 ) Pub Date : 2020-06-08 , DOI: 10.1021/acs.langmuir.0c00971 Minghui Liu 1 , Sai Li 2 , Yue Fang 2 , Zhudan Chen 3 , Maha Alyas 4 , Jun Liu 1, 2, 5 , Xiaofei Zeng 1 , Liqun Zhang 1, 2, 5
Langmuir ( IF 3.7 ) Pub Date : 2020-06-08 , DOI: 10.1021/acs.langmuir.0c00971 Minghui Liu 1 , Sai Li 2 , Yue Fang 2 , Zhudan Chen 3 , Maha Alyas 4 , Jun Liu 1, 2, 5 , Xiaofei Zeng 1 , Liqun Zhang 1, 2, 5
Affiliation
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Through molecular dynamics (MD) simulation, the structure and mechanical properties of matrix-free polymer nanocomposites (PNCs) constructed via polymer-grafted graphene nanosheets are studied. The dispersion of graphene sheets is characterized by the radial distribution function (RDF) between graphene sheets. We observe that a longer polymer chain length Lg leads to a relatively better dispersion state attributed to the formation of a better brick-mud structure, effectively screening the van der Waals interactions between sheets. By tuning the interaction strength εend–end between end functional groups of grafted chains, we construct physical networks with various robustness characterized by the formation of the fractal clusters at high εend–end values. The effects of εend–end and Lg on the mechanical properties are examined, and the enhancement of the stress–strain behavior is observed with the increase of εend–end and Lg. Structural evolution during deformation is quantified by calculating the orientation of the graphene sheets and their distribution, the stress decomposition, and the size of the clusters formed between end groups and their distribution. Then, we briefly study the effects of time and temperature on the self-healing behavior of these unique PNCs in the rubbery state. Lastly, the self-healing kinetics is quantitatively analyzed. In general, this work can provide some rational guidelines to design and fabricate matrix-free PNCs with both excellent mechanical and self-healing properties.
中文翻译：
通过接枝石墨烯纳米片构建的无基质聚合物纳米复合材料的机械和自修复行为。
通过分子动力学（MD）模拟，研究了通过聚合物接枝石墨烯纳米片构建的无基质聚合物纳米复合材料（PNC）的结构和力学性能。石墨烯片的分散性以石墨烯片之间的径向分布函数（RDF）为特征。我们观察到更长的聚合物链长L g导致相对更好的分散状态，这归因于更好的砖泥结构的形成，有效地筛选了片材之间的范德华相互作用。通过调节接枝链末端官能团之间的相互作用强度ε末端，我们构建了具有各种鲁棒性的物理网络，其特征是在ε末端高的分形簇的形成价值观。研究了ε末端和L g对力学性能的影响，并观察到随着ε末端和L g的增加应力-应变行为的增强。。通过计算石墨烯片的取向及其分布，应力分解以及端基之间形成的簇的大小及其分布，可以量化变形过程中的结构演变。然后，我们简要研究了时间和温度对这些独特的PNC在橡胶态下的自愈行为的影响。最后，对自愈动力学进行了定量分析。通常，这项工作可以为设计和制造具有出色机械性能和自修复性能的无矩阵PNC提供一些合理的指导。
更新日期：2020-07-07
中文翻译：
通过接枝石墨烯纳米片构建的无基质聚合物纳米复合材料的机械和自修复行为。
通过分子动力学（MD）模拟，研究了通过聚合物接枝石墨烯纳米片构建的无基质聚合物纳米复合材料（PNC）的结构和力学性能。石墨烯片的分散性以石墨烯片之间的径向分布函数（RDF）为特征。我们观察到更长的聚合物链长L g导致相对更好的分散状态，这归因于更好的砖泥结构的形成，有效地筛选了片材之间的范德华相互作用。通过调节接枝链末端官能团之间的相互作用强度ε末端，我们构建了具有各种鲁棒性的物理网络，其特征是在ε末端高的分形簇的形成价值观。研究了ε末端和L g对力学性能的影响，并观察到随着ε末端和L g的增加应力-应变行为的增强。。通过计算石墨烯片的取向及其分布，应力分解以及端基之间形成的簇的大小及其分布，可以量化变形过程中的结构演变。然后，我们简要研究了时间和温度对这些独特的PNC在橡胶态下的自愈行为的影响。最后，对自愈动力学进行了定量分析。通常，这项工作可以为设计和制造具有出色机械性能和自修复性能的无矩阵PNC提供一些合理的指导。
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