Optimizing the electrical conductivity of polymer nanocomposites under the shear field by hybrid fillers: Insights from molecular dynamics simulation

XH Duan and H Zhang and J Liu and YY Gao and XY Zhao and LQ Zhang, POLYMER, 168, 138-145 (2019).

DOI: 10.1016/j.polymer.2019.02.028

It is very important to simultaneously improve the electrical conductivities of polymer nanocomposites (PNCs) under the quiescent state and under the shear field, which can widen their application. For this purpose, in this work, by adopting a coarse-grained molecular dynamics simulation, the effect of the hybrid nanofillers (rod filler and X filler) on the conducive probability of PNCs under the quiescent state and under the shear field has been investigated in details, which aims to reach their optimization. By analyzing the conducive network, it is found that the conducive probability gradually decreases with the increase of the volume fraction ratio of X filler to all the filler (alpha) under the quiescent state, which is strongly related to the mean square radius of gyration of nanofiller. Under the shear field, the conducive probability first increases and then saturates with the increase of alpha. It is interesting to observe the optimization of the conducive probabilities under the quiescent state and under the shear field at alpha equal to 0.50. As a result, compared with in the quiescent state, the decrease or the increase of the conducive probability depends on alpha. Last, the conducive network of hybrid fillers is found to be kept very well even at high shear rate. In summary, this work presents that hybrid nanofillers (rod filler and X filler) are actually the suitable candidate to optimize the electrical conductivities of PNCs under the quiescent state and under the shear field.

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