  This paper focuses on molecular dynamics (MD) modeling of graphene reinforced
cross-linked epoxy (Gr-Ep) nanocomposite. The goal is to study the influence of
geometry, and concentration of reinforcing nanographene sheet (NGS) on
interfacial properties and elastic constants such as bulk Young's modulus, and
shear modulus of Gr-Ep nanocomposites. The most typical cross-linked
configuration was obtained in order to use in further simulations. The
mechanical properties of this cross-linked structure were determined using MD
simulations and the results were verified with those available in literatures.
Graphene with different aspect ratios and concentrations (1%, 3% and 5%) were
considered in order to construct amorphous unit cells of Gr-Ep nanocomposites.
The Gr-Ep nanocomposites system undergoes NVT (constant number of atoms, volume
and temperature) and NPT (constant number of atoms, pressure and temperature)
ensemble with applied uniform strain field during MD simulation to obtain bulk
Young's modulus and shear modulus. The stress-strain response was also
evaluated for both amorphous and crystalline unit cells of Gr-Ep system under
uni-axial deformation. The cohesive and pullout force vs. displacement response
were determined for graphenes with different size. Hence as primary goal of
this work, a parametric study using MD simulation was conducted for
characterizing interfacial properties and elastic constants with different NGS
aspect rations and volume fractions. The MD simulation results show reasonable
agreement with available published data in the literature.
