The mechanical behavior of graphene/polymer interfaces in the graphene-reinforced epoxy nanocomposite is one of the factors that dictates the deformation and damage response of the nanocomposites. In this study, hybrid molecular dynamic (MD) and finite element (FE) simulations of a graphene/polymer nanocomposite are developed to characterize the elastic-damage behavior of graphene/polymer interfaces under a tensile separation condition. The MD results show that the graphene/epoxy interface behaves in the form of elastic-softening exponential regressive law. The FE results verify the adequacy of the cohesive zone model in accurate prediction of the interface damage behavior. The graphene/epoxy cohesive interface is characterized by normal stiffness, tensile strength, and fracture energy of 5 × 10-8 (aPa·nm-1), 9.75 × 10-10 (nm), 2.1 × 10-10 (N·nm-1) respectively, that is followed by an exponential regressive law with the exponent, α = 7.74. It is shown that the commonly assumed bilinear softening law of the cohesive interface could lead up to 55% error in the predicted separation of the interface.

Centre of Advanced Manufacturing and Material Processing Department of Mechanical Engineering Faculty of Engineering University of Malaya Kuala Lumpur 50603 Malaysia

Chancellory Office National University of Malaysia Bangi 43600 Selangor Malaysia

Institute for Nanomaterials Advanced Technologies and Innovation Technical University of Liberec Studentska 2 461 17 Liberec Czech Republic

Molecular Simulation Research Laboratory Department of Chemistry Iran University of Science and Technology Tehran 16846 Iran

School of Mechanical Engineering Universiti Teknologi Malaysia Johor Bahru 81310 Malaysia

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