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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
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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

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References

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