A new sequential multiscale model for interface failure of graphene reinforced epoxy nanocomposites based on MD and SBFEM

M Pang and YY Wang and TX Shi and YL Jing and X Zhang and YQ Zhang, COMPOSITE STRUCTURES, 325, 117588 (2023).

DOI: 10.1016/j.compstruct.2023.117588

This study develops a sequential multiscale model to investigate the interface failure of graphene-reinforced epoxy nanocomposites. The molecular dynamics simulations are carried out to track the graphene- epoxy interface behavior through normal opening and tangential sliding modes modeling at nanoscale. Four kinds of functional groups on the graphene including -OH, -NH2, -CH3 and -COOH are considered. The traction-separation law in the normal direction and the shear-lag model in the tangential direction are used to mimic the interface behavior. Furthermore, the scaled boundary finite element method in collaboration with a new hybrid quadtree algorithm is used to discretize the nanocomposite representative volume element at microscale. In addition to the functional group types, the volume fraction and aspect ratio of the graphene nanoplatelets are taken into account in the microscale simulation. The results show that the addition of functional groups to graphene can greatly improve the load-bearing capacity of the interface between nanoplatelets and epoxy resin. Meanwhile, the reinforcement effect of nanoplatelets is related to their aspect ratio and volume fraction. The efficiency and accuracy of the proposed model are validated by comparing the results with traditional finite element method. This study provides a theoretical support and guidance for the design and fabrication of graphene reinforced nanocomposites.

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