Pull-out simulations of a capped carbon nanotube in carbon nanotube-reinforced nanocomposites

Y. Li, S. Liu, N. Hu, X. Han, Li Min Zhou, H. Ning, L. Wu, Alamusi, G. Yamamoto, C. Chang, T. Hashida, S. Atobe, H. Fukunaga

Research output: Journal article publicationJournal articleAcademic researchpeer-review

12 Citations (Scopus)


Systematic atomic simulations based on molecular mechanics were conducted to investigate the pull-out behavior of a capped carbon nanotube (CNT) in CNT-reinforced nanocomposites. Two common cases were studied: the pull-out of a complete CNT from a polymer matrix in a CNT/polymer nanocomposite and the pull-out of the broken outer walls of a CNT from the intact inner walls (i.e., the sword-in-sheath mode) in a CNT/alumina nanocomposite. By analyzing the obtained relationship between the energy increment (i.e., the difference in the potential energy between two consecutive pull-out steps) and the pull-out displacement, a set of simple empirical formulas based on the nanotube diameter was developed to predict the corresponding pull-out force. The predictions from these formulas are quite consistent with the experimental results. Moreover, the much higher pull-out force for a capped CNT than that of the corresponding open-ended CNT implies a significant contribution from the CNT cap to the interfacial properties of the CNT-reinforced nanocomposites. This finding provides a valuable insight for designing nanocomposites with desirable mechanical properties.
Original languageEnglish
Article number144304
JournalJournal of Applied Physics
Issue number14
Publication statusPublished - 14 Apr 2013

ASJC Scopus subject areas

  • General Physics and Astronomy


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