Hostname: page-component-586b7cd67f-dlnhk Total loading time: 0 Render date: 2024-11-25T18:05:47.057Z Has data issue: false hasContentIssue false
  • English
  • Français

Multiscale modelling of Carbon nanotubes

Published online by Cambridge University Press:  01 February 2011

Marc Hamm ,
James A. Elliott ,
Huw J. Smithson  and
Alan H. Windle
Marc Hamm
Affiliation:
Macromolecular Materials Laboratory, Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge, CB2 3QE
James A. Elliott
Affiliation:
Macromolecular Materials Laboratory, Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge, CB2 3QE
Huw J. Smithson
Affiliation:
Macromolecular Materials Laboratory, Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge, CB2 3QE
Alan H. Windle
Affiliation:
Macromolecular Materials Laboratory, Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge, CB2 3QE
Get access

Abstract

A comprehensive understanding of nanotube materials requires the ability to link different carbon nanotube models, which were developed to work at different length scales. Here we describe the mapping of a molecular dynamics (MD) model for single-wall carbon nanotubes onto a wormlike chain. This mapping employs a mode analysis of the bending fluctuations of the nanotube, similar to those used in experiments [1]. The essence of this mapping is to find an appropriate bending stiffness for the wormlike cha in in order to represent the nanotube on a coarsened scale. We find that this mapping will only work well, if the wavelength probing the nanotube stiffness is sufficiently large. For single-wall (9,9) armchair nanotubes vibration modes with node distances of 3 nm underestimate the long wavelength limit of the bending constant by about 50%. This mismatch tends to increase for tubes with larger radii.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 788: Symposium L – Continuous Nanophase and Nanostructured Materials , 2003 , L10.11
Copyright
Copyright © Materials Research Society 2004

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Poncheral, P., Wang, Z.L., Ugarte, D., de Heer, W.A., Science, 283(5407), 1513–1516 Google Scholar
2. “Carbon Nanaptubes and Related Structues”, P.J.F. Harris, Cambridge University Press (1999)Google Scholar
3. Song, W., Kinloch, I.A., and Windle, A.H., Science, 302, 1363 Google Scholar
4. Treacy, M.M., Ebbesen, T.W., and Gibson, J.M., Nature, 381, 678 (1996)Google Scholar
5. Smith, W., and Forester, T., J. Molec. Graphics, 14, 136 (1996)Google Scholar
6. Elliott, J.A., Sandler, J.K.W., Shaffer, M.S.P., Young, R.J., and Windle, A.H., Phys. Rev. Lett. (in press) 2004.Google Scholar
7. Krishnan, A., Dujardin, E., Ebbesen, T.W., Yianilos, P.N. and Treacy, M.M., Phys. Rev. B 58, 14013–14019, (1998).Google Scholar
8. “Wave motion in elastic solids”, K.F. Graff, Clarendon Press (1975)Google Scholar
9. “Theory of elasticity “, L.D. Landau and E.M. Lifshitz, Pergamon (1959)Google Scholar