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Paper   IPM / Nano-Sciences / 7958
School of Nano Science
  Title:   Computational Modelling of Thermo-Mechanical and Transport Properties of Carbon Nanotubes
  Author(s):  Hashem Rafii Tabar
  Status:   Published
  Journal: Phys. Rep.
  No.:  4-5
  Vol.:  390
  Year:  2004
  Pages:   8
  Publisher(s):   Elsevier B.V.
  Supported by:  IPM
Over the recent years, numerical modelling and computer-based simulation of the properties of carbon nanotubes have become the focal points of research in computational nano-science and its associated fields of computational condensed matter physics and materials modelling. Modelling of the mechanical, thermal and transport properties of nanotubes via numerical simulations forms the central part of this research, concerned with the nano-scale mechanics and nano-scale thermodynamics of nanotubes, and nano-scale adsorption, storage and flow properties in nanotubes. A review of these properties, obtained via computational modelling studies, is presented here. We first introduce the physics of carbon nanotubes, and then present the computational simulation tools that are appropriate for conducting a modelling study at the nano-scales. These include the molecular dynamics (MD), the Monte Carlo (MC), and the ab initio MD simulation methods. A complete range of inter-atomic potentials, of two-body and many-body varieties, that underlie all the modelling studies considered in this review is also given. Mechanical models from continuum-based elasticity theory that have been extensively employed in computing the energetics of nanotubes, or interpret the results from atomistic modelling, are presented and discussed. These include models based on the continuum theory of curved plates, shells, vibrating rods and bending beams. The validity of these continuum-based models has also been examined and the conditions under which they are applicable to nanotube modelling have been listed. Pertinent concepts from continuum theories of stress analysis are included, and the relevant methods for conducting the computation of the stress tensor, elastic constants and elastic modulii at the atomic level are also given. We then survey a comprehensive range of modelling studies concerned with the adsorption and storage of gases, and flow of fluids, in carbon nanotubes of various types. This is then followed by an extensive survey of the numerical modelling investigations that have addressed the mechanical and thermal properties of these structures. The survey of modelling studies is supplemented by reviews of experimental investigations, where appropriate, to help clarify their results.

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