Molecular modeling of the mechanical behavior of carbon fiber-amine functionalized multiwall carbon nanotube/epoxy composites

This paper presents a molecular dynamics (MD) analysis to parametrically describe the mechanical behavior of carbon fiber-amine functionalized multiwall carbon nanotube (A-MWCNT)/epoxy composites. The functionalized CNTs are first embedded in epoxy and cured to increase the micromechanical interlocking between CNTs and matrix. Carbon fibers were later used as fillers to increase the overall mechanical properties of the three-component composites. Within the model, the carbon fiber volume fraction was fixed at 60% and the CNT volume fraction was changed from 0.25 to 5%. Results show that the Young's modulus and tensile strength along the carbon fiber direction increased from 92 to 224.4 GPa and from 1.35 to 2.85 GPa, respectively, with increasing the CNT volume fraction from 0.25 to 5%.