Abstract
This article presents an atomistic study on the mechanical behaviors of polymer nanocomposite reinforced with defective graphene using molecular dynamics simulations, with a particular focus on the influences of temperature change and atom vacancy defect. Numerical results show that the tensile and compressive properties of the nanocomposite behave differently as temperature changes and are more significantly affected by defect type, size, and location at high temperatures. The Halpin–Tsai model is then modified based on the present results to enable the effects of temperature and graphene defects to be taken into account in determining the Young’s modulus of graphene-reinforced nanocomposites
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