page_title: Carbon nanotube
section_title: Modeling
hierarchical_section_title: Carbon nanotube / Modeling
caption_attribution_description: English: A computer simulated nanocomposite with carbon nanotube
context_page_description: Carbon nanotubes are tubes made of carbon with diameters typically measured in nanometers.
  Carbon nanotubes often refer to single-wall carbon nanotubes with diameters in the range of a nanometer. They were discovered independently in 1993 by Iijima and Ichihashi and Bethune et al. in carbon arc chambers similar to those used to produce fullerenes. Single-wall carbon nanotubes are one of the allotropes of carbon, intermediate between fullerene cages and flat graphene.
  Although not made this way, single-wall carbon nanotubes can be idealized as cutouts from a two-dimensional hexagonal lattice of carbon atoms rolled up along one of the Bravais lattice vectors of the hexagonal lattice to form a hollow cylinder. In this construction, periodic boundary conditions are imposed over the length of this roll up vector to yield a helical lattice of seamlessly bonded carbon atoms on the cylinder surface.
  Carbon nanotubes also often refer to multi-wall carbon nanotubes consisting of nested single-wall carbon nanotubes weakly bound together by van der Waals interactions in a tree ring-like structure.
context_section_description: Carbon nanotubes are modelled in a similar manner as traditional composites in which a reinforcement phase is surrounded by a matrix phase. Ideal models such as cylindrical, hexagonal and square models are common. The size of the micromechanics model is highly function of the studied mechanical properties. The concept of representative volume element (RVE) is used to determine the appropriate size and configuration of computer model to replicate the actual behavior of CNT reinforced nanocomposite. Depending on the material property of interest (thermal, electrical, modulus, creep), one RVE might predict the property better than the alternatives. While the implementation of ideal model is computationally efficient, they do not represent microstructural features observed in scanning electron microscopy of actual nanocomposites. To incorporate realistic modeling, computer models are also generated to incorporate variability such as waviness, orientation and agglomeration of multiwall or single wall carbon nanotubes.
caption: Computer simulated microstructures with agglomeration regions
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