Sustainable mechanical properties evaluation for graphene reinforced Epoxy/Kevlar fiber using MD simulations

Abstract

Uniform filler dispersion and fillers, such as nanomaterials, with distinct but superior qualities compared to the typical matrix component can be used to create high performance composites. The current study used molecular dynamics simulations to investigate the effect of graphene reinforcement on the mechanical properties of Kevlar/Diglycidyl Ether of Bisphenol-A (DGEBA). Diethyl toluene diamine (DETDA) serves as the curing agent for DGEBA, and graphene is randomly reinforced at 1, 1.5, and 2 weight percent in the DGEBA/DETDA epoxy matrix. A layered (epoxy-Kevlar-epoxy, EKE) is constructed by maintaining Kevlar fibre in horizontal position in between the graphene-reinforced DGEBA/DETDA as illustrated in the figure. Energy minimization, geometry optimization, and dynamics are used to further stabilise the constructed structure. The method of constant strain is used to determine mechanical parameters. The MD simulation revealed that mechanical properties increased with increasing graphene content, with 21.42%, 36.47%, and 42.49% for 1, 1.5, and 2 weight percentages of graphene, respectively, when compared to pure EKE. The increasing trends in elastic moduli corroborate the experimental findings. The ultimate strength increases as graphene content increases.