Fully Atomistic Molecular Dynamics Investigation of the Simplest Model of Dry-Draw Fabrication of Carbon Nanotube Fibers

Macroscopic assemblies of carbon nanotubes (CNTs) are desirable materials because of the excellent CNT properties. Amongst the methods of production of these CNT materials, the dry-draw fabrication where CNT fibers (CNTFs) are directly pulled out from a CNT forest is known to provide good physical properties. Although it is known that vertical alignment of CNT bundles within the CNT forest is important, the mechanisms behind the dry-draw fabrication of CNTFs are still not completely understood. The simplest known dry-draw model consists of CNT bundles laterally interacting by only van der Waals forces (vdWf). Here, by fully atomistic classical molecular dynamics simulations, we show that the simplest dry-draw model does not produce CNTFs. We also show one important condition for a pair of adjacent CNT bundles to connect themselves under vdWf only and discuss why it leads to the failure of the simplest model.