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Nanomechanics of Carbon Nanotubes

Molecular dynamics simulations can be used to examine the mechanical properties of carbon nanotubes when both axial and lateral forces are applied to the CNT. However, this project shows that an elastic tube model of a (5,5) carbon nanotube predicts stretching and bending moduli that differ by 19%. This is due to (1) differing energy storage mechanisms in each mode and (2) the inability of the tube model to capture these effects. Conventional tube models assume a common energy storage mechanism in stretching and bending. They show that energy is stored primarily through bond stretching/rotation and bond torsion/van der Waals interactions in stretching and bending, respectively. This knowledge underscores the need to use different moduli to predict stretching, bending, and combined bending and stretching when using the tube model.