Interfacial and mechanical properties of epoxy nanocomposites using different multiscale modeling schemes

In this study, we investigate the interfacial and mechanical properties of carbon nanotube (CNT) reinforced epoxy composite. The work carried out in two stages. In the first, we conducted molecular dynamics (MD) simulations to determine the atomic-level interfacial and mechanical properties of the transversely isotropic representative volume element (RVE) comprised of CNT-epoxy composite. In the second, the Mori-Tanaka micromechanics scheme was used to scale up the mechanical properties of the atomic structure to the microscale level. The work was further extended and used atomistic-based continuum (ABC) multiscale modeling technique, which makes use of constitutive relations derived solely from interatomic potentials to model the same system. Interestingly, the results of our comparative investigation reveals that (i) the ABC technique and MD simulation provide almost identical predictions for the atomic-level interfacial and mechanical properties of the nanocomposite, (ii) both models predict comparable bulk mechanical properties of the nanocomposite containing randomly dispersed CNTs, and (iii) they also reveal that a higher degree of orthotropy of the nanoscale representative fiber significantly influences the bulk mechanical properties of the nanocomposite.