Multiscale modelling of carbon nanotube– Reinforced polymer composites

Abstract eng:
In this article, a multiscale modelling that combines molecular dynamics (MD) with Inicromechanics and homogenisation techniques was developed to determine the effect of carbon nanotube’s (CNT) waviness and agglomeration on the bulk properties of CNT-reinforced thermoset composites. MD simulations were first conducted to determine the effective elastic modulus at the nanoscopic level using a constant- strain energy minimization technique. To account for the marked discrepancy in the literature between existing modelling predictions and experimental findings, CNTs of different curvatures and bundle sizes were appropriately considered in our simulations. To scale up the elastic properties to the microscopic level, Inicromechanics approach of the Mori-Tanaka type was then used. The predictions of the current multiscale model are in good agreement with existing experimental findings indicating that waviness and agglomeration of CNTs limit their reinforcement effect and thus explain the reasons for the marked discrepancy between existing grossly idealised models and the experimental findings.

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