Interfacial effects of nitrogen-doped carbon nanotubes on mechanical and thermal properties of nanocomposites: A molecular dynamics study

Abstract In this study, the effects of nitrogen-doped carbon nanotubes (CNTs) on the interphase characteristics of epoxy matrix nanocomposites were investigated using molecular dynamics (MD) simulations. CNTs including the three different nitrogen doping groups (quaternary, pyridinic, and pyrrolic) were modeled to verify their effect on the nanocomposites. Pull-out and heat-flow simulations were performed to analyze the interphase characteristics of the nanocomposites. The influence of each doping group on the elastic moduli and thermal conductivities of the nanocomposites was analyzed by performing additional MD simulations. The trend of interphase characteristics obtained from the MD simulations was compared to that of the tensile strengths and thermal conductivities of the nanocomposites obtained from experimental studies. The results reveal that their interphase characteristics changed by the nitrogen-doped CNTs can significantly affect both mechanical and thermal properties of its nanocomposites.