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, orientation and concentration of reinforcing nanographene sheet (NGS) on interfacial properties and elastic constants such as Young's modulus, and shear modulus of Gr-Ep nanocomposites. The molecular structures of epoxy monomer and curing agent were constructed, stabilized and eventually subjected to cross-linking network. The cross-linking network was established using a dynamic cross-linking approach in which all potential reactive pairs were reacted simultaneously within the cutoff in compliance with equal reactivity assumptions. The mechanical properties of cross-linked epoxy resin were determined using MD simulations and the results were compared with those available in literatures. An atomistic structure of NGS was also developed and stabilized. Finally, molecular structures of cross-linked Gr-Ep nanocomposite were developed with single graphene layer. The cross-linked 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. Both non-bonded and bonded atomic interactions between NGS and cross-linked epoxy resin were considered in the model. A parametric study using MD simulation was conducted for characterizing interfacial properties and elastic constants with different NGS geometries, concentrations, orientations and temperatures. The MD simulation results show reasonable agreement with those predicted using existing micromechanics model and available published data in the literatures.
展开▼
