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Percolation analysis of the electrical conductive network in a polymer nanocomposite by nanorod functionalization

机译：Nanorod官能化聚合物纳米复合材料中电导电网络的渗透分析

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Chemical functionalization of nanofillers is an effective strategy to benefit the formation of the conductive network in the matrix which can enhance the electrical conductivity of polymer nanocomposites (PNCs). In this work, we adopted a coarse-grained molecular dynamics simulation to investigate the effect of the nanorod (NR) functionalization on the conductive probability of PNCs under the quiescent state or under a shear field. It is found that the direct aggregation structure of NRs is gradually broken down with increasing the NR functionalization degree lambda(A), which improves their dispersion state. Moreover, a local bridging structure of NRs sandwiched via one polymer layer is formed at high lambda(A). Corresponding to it, the percolation threshold of PNCs first quickly decreases, then increases and last slightly decreases again with the increase of lambda(A), which exhibits an anti N-type under the quiescent state. Meanwhile, it shows a non-monotonic dependence on the interaction between polymer and the functionalized beads which reaches the lowest value at the moderate interaction. However, the percolation threshold is nearly independent of lambda(A) under the shear field. Compared with in the quiescent state, the decrease or the increase of the percolation threshold can be tuned by lambda(A) under the shear field. The significant change in the percolation threshold is attributed to the orientation and the dispersion state of NRs under the shear field, which affects the conductive network. Especially, we found that the dispersion state of NRs is different for different lambda(A) under the shear field. However, the percolation threshold is similar which indicates that the dispersion state of NRs is not completely correlated to the conductive network. In summary, this work presents some further understanding of how the NR functionalization affects the electrical conductivity of PNCs.
机译：纳米填料的化学官能化是有效的策略，使导电网络在基质中的形成，这可以提高聚合物纳米复合材料（PNC）的导电性。在这项工作中，我们采用了粗粒化的分子动力学模拟，以研究纳米棒（NR）官能化对静态状态下的PNC的导电概率的影响或剪切场。发现NRS的直接聚集结构随着增加的NR官能化度λ（A）而逐渐分解，这提高了它们的分散状态。此外，在高λ（a）中形成夹在通过一个聚合物层夹在一起的NR的局部桥接结构。对应于它，PNC的渗透阈值首先快速降低，然后随着Lambda（a）的增加，再次增加并稍微减少，其在静态状态下表现出抗n型。同时，它显示了对聚合物与官能化珠子之间的相互作用的非单调依赖性，该官能化珠子达到中等相互作用的最低值。然而，渗透阈值几乎与剪切场下的λ（a）无关。与静止状态相比，可以通过剪切场下的λ（a）调谐渗透阈值的降低或增加。渗透阈值的显着变化归因于剪切场下的NRS的取向和色散状态，其影响导电网络。特别是，我们发现NRS的色散状态对于剪切场下的不同λ（a）不同。然而，渗透阈值类似，这表明NRS的色散状态与导电网络没有完全相关。总之，这项工作提出了一些进一步了解NR官能化如何影响PNC的电导率。

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    《RSC Advances》 |2019年第62期|共10页
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