Computational analysis of effect of single-walled carbon nanotube rope on molecular interaction and load transfer of nanocomposites

In single-walled carbon nanotube/polymer composites, carbon nanotubes usually exist as ropes or bundles of closest-packed nanotubes instead of individual and separated nanotubes. However, both the mechanisms and magnitudes of load transfer between the nanotubes within a rope and the polymer matrix have not been explored. We used molecular mechanics and molecular dynamics simulations to study the molecular interaction and load transfer in the presence of single-walled carbon nanotube rope. The incorporation of a nanotube rope into the composite system substantially increased the simulation difficulties due to the large number of atoms involved in the model. Our simulations revealed that the molecular interaction and load transfer were dependent on not only the physical interactions between the nanotubes and epoxy resins but also the internal interactions within the nanotube rope system. The simulations results showed that individual nanotubes had stronger interactions with the epoxy resins and, therefore, provided better load transfer than the nanotube rope.