Molecular dynamics simulation of fracture strength and morphology of defective graphene

Different types of defects can be introduced into graphene during material synthesis, and significantly influence the properties of graphene. In this work, we investigated the effects of structural defects, edge functionalisation and reconstruction on the fracture strength and morphology of graphene by molecular dynamics simulations. The minimum energy path analysis was conducted to investigate the formation of Stone-Wales defects. We also employed out-of-plane perturbation and energy minimization principle to study the possi-ble morphology of graphene nanoribbons with edge-termination. Our numerical results show that the fracture strength of graphene is dependent on defects and environmental temperature. However, pre-existing defects may be healed, resulting in strength recovery. Edge functionalization can induce compressive stress and ripples in the edge areas of gra-phene nanoribbons. On the other hand, edge reconstruction contributed to the tensile stress and curved shape in the graphene nanoribbons.

Graphene-oxide-modified β-tricalcium phosphate bioceramics stimulate in vitro and in vivo osteogenesis

Graphene oxide (GO) has attracted much interest for applications in bone tissue engineering; however, until now the interaction between GO and stem cells, and the in vivo bone-forming ability of GO has not been explored. The aim of this study was to produce a GO-modified β-tricalcium phosphate (β-TCP-GRA) biceramics and then explore the material’s osteogenic capacity in vitro and in vivo, as well as unravel some of the molecular mechanisms behind this. β-TCP-GRA disks and scaffolds were successfully prepared by a simple GO/water suspension soaking method in combination with heat treatment. These scaffolds were found to significantly enhance the proliferation, alkaline phosphatase activity and osteogenic gene expression of human bone marrow stromal cells (hBMSCs), when compared to β-TCP without GO modification (controls). Activation of the Wnt/β-catenin signaling pathway in hBMSCs appears to be the mechanism behind this osteogenic induction by β-TCP-GRA. β-TCP-GRA scaffolds led to an increased rate of in vivo new bone formation compared to β-TCP controls, indicative of the stimulatory effect of GO on in vivo osteogenesis, making GO modification of β-TCP a very promising method for applications in bone tissue engineering, in particular for the regeneration of large bone defects.