Temperature effects on the interfacial behavior of functionalized carbon nanotube–polyethylene nanocomposite using molecular dynamics simulation

The present study investigates the interfacial behavior of functionalized carbon nanotube–polyethylene nanocomposite at different temperatures using molecular dynamics simulations, utilizing the second-generation polymer consistent force field. The carboxylic acid group is used to functionalize the carbon nanotube. In order to calculate interfacial interaction energy and interfacial shear strength of the nanocomposite, various pull-out tests are performed at different temperatures in the range of 1–400？K. The effect of functionalization on the interfacial interaction energy, interfacial shear strength, and glass transition temperature of the nanocomposite are studied in comparison to pristine carbon nanotube–reinforced nanocomposite. Results reveal that for all temperatures and degrees of functionalization, the chirality (i.e. armchair and zigzag) of carbon nanotube has a significant effect on interfacial interaction energy and interfacial shear strength of the nanocomposite. It is also found that functionalizing the carbon nanotube in carbon nanotube–polyethylene nanocomposite enhances its interfacial shear strength at different temperatures. Furthermore, a sudden drop in the value of interfacial interaction energy and interfacial shear strength of the pristine as well as functionalized carbon nanotube–reinforced nanocomposite is observed at a temperature near to its glass transition temperature