▎ 摘　　要

In the present study, unzipping of carbon nanotube (CNT) to derive the graphene nano ribbon (GNR) has been explained using molecular dynamics (MD) simulation. A methodology has been elucidated to derive GNR by unzipping of CNT i.e., from partially unzipped CNT (PUCNT). Elastic properties of CNT and GNR including their nano composites have been studied. Interfacial properties such as interaction energy, interfacial bonding energy and interfacial shear strength of CNT and GNR reinforced with polymers have been calculated using MD simulations. Current study also focuses on the methodology to eschew the self-healing effects that could arise during the unzipping process. In order to investigate the effect of the temperature on the diffusion properties of the composite systems, MD simulation was conducted at different temperatures. Investigation shows that at higher temperature mobility of the atoms increases significantly thus provides a guidance during the composite fabrication process.