Molecular dynamics and atomistic based continuum studies of the interfacial behavior of nanoreinforced epoxy

• Using MD simulations, we studied the interfacial characteristics of nanocomposite.
• We compare our MD results with those obtained by ABC multiscale modeling technique.
• Comparative investigations are almost identical for smaller diameter of CNTs.
• The ABC model slightly over predicts the results for larger diameter of CNTs.

In this study, we investigate the interfacial mechanical characteristics of carbon nanotube (CNT) reinforced epoxy composite using molecular dynamics (MD) simulations. The second-generation polymer consistent force field (PCFF) is used in the MD simulations. In particular, we compare MD results with those obtained by atomistic-based continuum (ABC) multiscale modeling technique, which makes use of the appropriate constitutive relations derived solely from interatomic potentials. The results of our comparative investigation suggest that (i) the ABC multiscale model and MD simulation provides almost identical predictions for the interfacial properties of the nanocomposite for smaller diameter of CNTs, (ii) the ABC model slightly over predict the interfacial properties of the nanocomposite for larger diameter of CNTs, and (iii) the MD simulations represents the real nanocomposite structure with the minimum assumptions compared to that of the ABC multiscale model but with much greater computer requirements and limited length scale.