Continuum models of multi-walled carbon nanotubes

Molecular mechanics (MM) simulations have been carried out to determine energetically favorable double-walled carbon nanotube (DWNT) structures, and analyze their infinitesimal extensional, torsional, radial expansion/contraction, and bending deformations. Loads are applied either to one wall or simultaneously to both walls of an open-ended DWNT. These results are compared against single-walled carbon nanotube (SWNT) results to determine differences and similarities between responses of SWNTs and DWNTs, and the validity of using SWNT results to predict the response of a DWNT. It is found that for small deformations such as simple tension and torsion, results for a DWNT can be derived from those for its constituent SWNTs within 3% error. Results of radial expansion/contraction of a SWNT are used to deduce an expression for the van der Waals force. Based on these results, a continuum model is proposed for a MWNT whose response to mechanical deformations computed using engineering theories is the same as that of the MWNT obtained via MM simulations. The continuum structure is comprised of concentric cylindrical tubes interconnected by truss elements. Young's modulus, Poisson's ratio, the thickness of each concentric tube, and the stiffness of the truss elements are given. The proposed continuum model is validated by studying bending and the onset of global buckling deformations of a DWNT and its proposed equivalent continuum structure. Carbon nanotubes can be replaced by their equivalent continuum structures when deriving mechanical propel-ties of nanotube reinforced polymeric composites. (c) 2007 Elsevier Ltd. All rights reserved.