Tensile behavior of polymer nanocomposite reinforced with graphene containing defects

Abstract

This paper investigates the tensile behavior in both armchair and zigzag directions of polymer nanocomposites reinforced with defective single layer graphene containing single or double vacancies by using molecular dynamics simulations. The results show that the overall material properties including Young's modulus, ultimate strength and strain in both directions decrease with an increasing number of missing atoms but are insensitive to defect distribution. Compared with double-vacancy, single-vacancy defects have a more significant influence on the material properties due to more dangling bonds in its structure. In addition, it is found that the defect type, size and location also play an important role in the mechanical properties of the nanocomposite. The mechanism of these defect parameters underlying the tensile behavior of graphene reinforced epoxy nanocomposite is explored at the nanoscale.

Effect of hydrogen functionalization on interfacial behavior of defective‐graphene/polymer nanocomposites

“…Double‐vacancy defects, defect sizes, and locations on graphene sheet are investigated, respectively. The atomic models of graphene with different defect configurations can be found in our previous paper …”

“…The epoxy used here was proposed by Yu et al, which contains EPON 862 resin and TETA curing agent. A tensile test model has been generated and validated in our previous research . Based on the tensile model, half graphene is made to protrude from the polymer matrix by removing the half matrix along the x ‐direction.…”

“…Ramanathan et al fabricated functionalized graphene reinforced poly (methyl methacrylate) (PMMA) nanocomposites and found that an addition of only 1% wt of functionalized graphene sheet into the PMMA matrix leads to an increase of elastic modulus by 80% and an increase of the ultimate strength by 20% over that of the pure PMMA. In addition to experimental studies, the remarkable reinforcing effect of graphene and its derivatives were also evidenced by extensive theoretical work, including molecular dynamics (MD) simulations, finite element method (FEM), and micromechanics modelling …”

Electromechanical Behaviors of Graphene Reinforced Polymer Composites: A Review

“…Zhao et al's [23] experiments found that the modulus of graphene nanosheet (GN) reinforced polyvinyl alcohol (PVA) can reach up to 10-folds of pristine PVA. The molecular dynamics (MDs) simulation developed by Sun et al [24][25][26] and Rahman et al [27][28][29][30] exhibited significant increases in the mechanical properties of GRPCs. The micromechanics modeling work [31][32][33][34] also indicated graphene fillers' prominent enhancement on the mechanical properties of GRPCs.…”

Tensile and Interfacial Loading Characteristics of Boron Nitride-Carbon Nanosheet Reinforced Polymer Nanocomposites

“…The mechanical properties of a nanocomposite can be significantly affected by variations in the material type, the defects, and the geometry of the reinforcing nanostructure. A limited number of studies examine the effect of a defective nanostructure on the mechanical properties of nanocomposites [28,29]. A comprehensive study that thoroughly investigates the effect of various factors on the mechanical properties of nanocomposites is clearly lacking in the literature.…”