聚丙烯腈
石墨烯
微观结构
材料科学
碳纤维
雷亚克夫
模数
多孔性
复合材料
纳米技术
聚合物
分子动力学
复合数
化学
计算化学
原子间势
作者
Zan Gao,Jiadeng Zhu,Siavash Rajabpour,Kaushik Joshi,Małgorzata Kowalik,Brendan P. Croom,Yosyp Schwab,Liwen Zhang,Clifton H. Bumgardner,Kenneth R. Brown,Diana Elizabeth Burden,James W. Klett,Adri C. T. van Duin,Leonid V. Zhigilei,Xiaodong Li
出处
期刊:Science Advances
[American Association for the Advancement of Science]
日期:2020-04-24
卷期号:6 (17)
被引量:136
标识
DOI:10.1126/sciadv.aaz4191
摘要
The superlative strength-to-weight ratio of carbon fibers (CFs) can substantially reduce vehicle weight and improve energy efficiency. However, most CFs are derived from costly polyacrylonitrile (PAN), which limits their widespread adoption in the automotive industry. Extensive efforts to produce CFs from low cost, alternative precursor materials have failed to yield a commercially viable product. Here, we revisit PAN to study its conversion chemistry and microstructure evolution, which might provide clues for the design of low-cost CFs. We demonstrate that a small amount of graphene can minimize porosity/defects and reinforce PAN-based CFs. Our experimental results show that 0.075 weight % graphene-reinforced PAN/graphene composite CFs exhibits 225% increase in strength and 184% enhancement in Young's modulus compared to PAN CFs. Atomistic ReaxFF and large-scale molecular dynamics simulations jointly elucidate the ability of graphene to modify the microstructure by promoting favorable edge chemistry and polymer chain alignment.
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