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首页> 外文期刊>Journal of Applied Physics >The effect of molecular mobility on electronic transport in carbon nanotube-polymer composites and networks
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The effect of molecular mobility on electronic transport in carbon nanotube-polymer composites and networks

机译：分子迁移率对碳纳米管-聚合物复合材料和网络中电子输运的影响

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摘要

A multiscale modeling approach to the prediction of electrical conductivity in carbon nanotube (CNT)-polymer composite materials is developed, which takes into account thermally activated molecular mobility of the matrix and the CNTs. On molecular level, a tight-binding density functional theory and non-equilibrium Green's function method are used to calculate the static electron transmission function in the contact between two metallic carbon nanotubes that corresponds to electron transport at 0 K. For higher temperatures, the statistical distribution of effective contact resistances is considered that originates from thermal fluctuations of intermolecular distances caused by molecular mobility of carbon nanotube and the polymer matrix. Based on this distribution and using effective medium theory, the temperature dependence of macroscopic electrical resistivity for CNT-polymer composites and CNT mats is calculated. The predicted data indicate that the electrical conductivity of the CNT-polymer composites increases linearly with temperature above 50 K, which is in a quantitative agreement with the experiments. Our model predicts a slight nonlinearity in temperature dependence of electric conductivity at low temperatures for percolated composites with small CNT loading. The model also explains the effect of glass transition and other molecular relaxation processes in the polymer matrix on the composite electrical conductivity. The developed multiscale approach integrates the atomistic charge transport mechanisms in percolated CNT-polymer composites with the macroscopic response and thus enables direct comparison of the prediction with the measurements of macroscopic material properties.
机译：开发了一种多尺度建模方法来预测碳纳米管（CNT）-聚合物复合材料中的电导率，该方法考虑了基质和CNT的热活化分子迁移率。在分子水平上，使用紧密结合密度泛函理论和非平衡格林函数方法来计算两个金属碳纳米管之间的接触中的静态电子传递函数，其对应于0 K下的电子传输。对于更高的温度，应进行统计有效接触电阻的分布被认为是由碳纳米管和聚合物基质的分子迁移率引起的分子间距离的热波动引起的。基于此分布并使用有效介质理论，计算了CNT-聚合物复合材料和CNT垫的宏观电阻率与温度的关系。预测数据表明，CNT-聚合物复合材料的电导率随温度高于50 K线性增加，这与实验定量一致。我们的模型预测，对于具有较小CNT负载的渗透复合材料，低温下电导率的温度依赖性会略有非线性。该模型还解释了聚合物基质中玻璃化转变和其他分子弛豫过程对复合材料电导率的影响。所开发的多尺度方法将渗透的CNT-聚合物复合材料中的原子电荷传输机制与宏观响应相结合，从而能够将预测与宏观材料性能的测量结果直接进行比较。

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  • 来源
    《Journal of Applied Physics》 |2014年第23期|233704.1-233704.10|共10页
  • 作者

    Sergei Shenogin; Jonghoon Lee; Andrey A. Voevodin; Ajit K. Roy;

  • 作者单位

    Air Force Research Laboratory, Materials and Manufacturing Directorate, 2941 Hobson Way, Wright-Patterson Air Force Base, Ohio 45433, USA, University of Dayton Research Institute, 300 College Park, Dayton, Ohio 45469, USA;

    Air Force Research Laboratory, Materials and Manufacturing Directorate, 2941 Hobson Way, Wright-Patterson Air Force Base, Ohio 45433, USA, UTC, Inc., 1270 N Fairfield Rd, Dayton, Ohio 45432, USA;

    Air Force Research Laboratory, Materials and Manufacturing Directorate, 2941 Hobson Way, Wright-Patterson Air Force Base, Ohio 45433, USA;

    Air Force Research Laboratory, Materials and Manufacturing Directorate, 2941 Hobson Way, Wright-Patterson Air Force Base, Ohio 45433, USA;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
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