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

Abstract

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 conductive 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 conductive network, it is found that the conductive probability gradually decreases with the increase of the volume fraction ratio of X filler to all the filler (α) under the quiescent state, which is strongly related to the mean square radius of gyration of nanofiller. Under the shear field, the conductive probability first increases and then saturates with the increase of α. It is interesting to observe the optimization of the conductive probabilities under the quiescent state and under the shear field at α equal to 0.50. As a result, compared with in the quiescent state, the decrease or the increase of the conductive probability depends on α. Last, the conductive 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.