Multiscale Modeling and Characterization of Graphene Epoxy Nanocomposite.

This study aims to characterize graphene epoxy nanocomposite properties using multiscale modeling. Molecular dynamics was used to study the nanocomposite at the nanoscale and finite element analysis at the macroscale to complete the multiscale modeling. The coupling of these two scales was carried out using the Irving-Kirkwood averaging method. First, the functionalization of graphene was carried and 6% grafted graphene was selected based on Young's modulus and the tensile strength of the grafted graphene sheet. Functionalized graphene with weight fractions of 1.8, 3.7, and 5.6 wt.% were reinforced with epoxy polymer to form a graphene epoxy nanocomposite. The results showed that the graphene with 3.7 wt.% achieved the highest modulus. Subsequently, a functionalized graphene sheet with an epoxy matrix was developed to obtain the interphase properties using the MD modeling technique. The normal and shear forces at the interphase region of the graphene epoxy nanocomposite were investigated using a traction-separation test to analyze the mechanical properties including Young's modulus and traction forces. The mean stiffness of numerically tested samples with 1.8, 3.7, and 5.6 wt.% graphene and the stiffness obtained from experimental results from the literature were compared. The experimental results are lower than the multiscale model results because the experiments cannot replicate the molecular-scale behavior. However, a similar trend could be observed for the addition of up to 3.7 wt.% graphene. This demonstrated that the graphene with 3.7 wt.% shows improved interphase properties. The macroscale properties of the graphene epoxy nanocomposite models with 1.8 and 3.7 wt.% were comparatively higher.