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Molecular mechanics modeling for properties of carbon nanotubes

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2 Author(s)
Wang, Q. ; Department of Mechanical and Manufacturing Engineering, University of Manitoba, Winnipeg, Manitoba R3T 5V6, Canada ; Liew, K.M.

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Molecular mechanics calculations for in-plane stiffness, shear modulus, and the bending rigidity of single-walled carbon nanotubes are reported in this work through the calculations of the strain energy for carbon nanotubes and graphite sheets subjected to various types of loading. Elastic rod and plate theories are employed to link the material properties of carbon nanotubes directly to the molecular mechanics calculations. The in-plane stiffness of carbon nanotubes is about 372–376 J/m2. The bending rigidity is found to be around 1.78 eV for relatively large tubes and graphite sheets.

Published in:

Journal of Applied Physics  (Volume:103 ,  Issue: 4 )

Date of Publication:

Feb 2008

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