Computational molecular dynamic analysis of the interfacial characteristics of carbon nanotube/epoxy nanocomposites

The mechanical properties of nanocomposites depend on the interfacial characteristics between the reinforcements and the matrix, but these interfacial behaviours and the associated molecular structures need more understanding. This study investigates the impact of diameter and chirality of carbon nanotube (CNT) and temperature on the interfacial interaction, bonding, and pullout energy, as well as the shear strength between CNT and epoxy, using molecular dynamics (MD) and molecular mechanics (MM). The modelling technique utilised a reactive force field (ReaxFF) and a new high-throughput approach to pullout energy calculations that provide an understanding of the interfacial behaviours of CNT/epoxy composites. The analyses showed that these interfacial energies and the shear strength increase with temperature. In addition, the smaller the diameter of CNT, which is a function of chirality, the greater is the interfacial bonding and shear strength. While interfacial interaction and pullout energy increase with CNT diameter.