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

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 λ(A), which improves their dispersion state. Moreover, a local bridging structure of NRs sandwiched via one polymer layer is formed at high λ(A). Corresponding to it, the percolation threshold of PNCs first quickly decreases, then increases and last slightly decreases again with the increase of λ(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 λ(A) under the shear field. Compared with in the quiescent state, the decrease or the increase of the percolation threshold can be tuned by λ(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 λ(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.