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About the relevance of waviness, agglomeration, and strain on the electrical behavior of polymer composites filled with carbon nanotubes evaluated by a Monte-Carlo simulation

In several technological applications, carbon nanotubes (CNT) are added to a polymer matrix in order to develop electrically conductive composite materials upon percolation of the CNT network. This percolation state depends on several parameters such as particle characteristics, degree of dispersion, and filler orientation. For instance, CNT aggregation is currently avoided because it is thought that it will have a negative effect on the electrical behavior despite some experimental evidence showing the contrary. In this study, the effect of CNT waviness, degree of agglomeration, and external strain, on the electrical percolation of polymer composites is studied by a three dimensional Monte-Carlo simulation. The simulation shows that the percolation threshold of CNT depends on the particle waviness, with rigid particles displaying the lowest values. Regarding the effect of CNT dispersion, our numerical results confirm that low levels of agglomeration reduce the percolation threshold of the composite. However, the threshold is shifted to larger values at high agglomeration states because of the appearance of isolated areas of high CNT concentrations. These results imply, therefore, an optimum of agglomeration that further depends on the waviness and concentration of CNT. Significantly, CNT agglomeration can further explain the broad percolation transition found in these systems. When an external strain is applied to the composites, the percolation concentration shifts to higher values because CNT alignment increases the inter-particle distances. The strain sensitivity of the composites is affected by the percolation state of CNT showing a maximum value at certain filler concentration. These results open up the discussion about the relevance in polymer composites of the dispersion state of CNT and filler flexibility towards electrically conductive composites.