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Advances in Condensed Matter Physics
Volume 2014, Article ID 482056, 8 pages
Research Article

Modeling the Mechanical Properties of Functionalized Carbon Nanotubes and Their Composites: Design at the Atomic Level

1Department of Engineering Mechanics, Beijing University of Technology, Beijing 100124, China
2China Institute of Water Resources and Hydropower Research, Beijing 100038, China
3Department of Building and Construction, City University of Hong Kong, Tat Chee Avenue, Kowloon, Hong Kong
4Centre for Advanced Materials Technology (CAMT), School of Aerospace, Mechanical and Mechatronic Engineering, University of Sydney, Sydney, NSW 2006, Australia

Received 31 October 2013; Accepted 13 January 2014; Published 26 February 2014

Academic Editor: Hanxing Zhu

Copyright © 2014 Qing-Sheng Yang et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


This investigation focuses on the design of functionalization configuration at the atomic level to determine the influence of atomic structure on the mechanical properties of functionalized carbon nanotubes (F-CNTs) and their composites. Tension and compressive buckling behaviors of different configurations of CNTs functionalized by H atoms are studied by a molecular dynamics (MD) method. It is shown that H-atom functionalization reduces Young’s modulus of CNTs, but Young’s modulus is not sensitive to the functionalization configuration. The configuration does, however, affect the tensile strength and critical buckling stress of CNTs. Further, the stress-strain relations of composites reinforced by nonfunctionalized and various functionalized CNTs are analyzed.