Pull-out simulations on interfacial properties of carbon nanotube-reinforced polymer nanocomposites

Yuan Li, Yaolu Liu, Xianghe Peng, Cheng Yan, Sen Liu, Ning Hu

    Research output: Contribution to journalArticle

    97 Citations (Scopus)

    Abstract

    A series of pull-out simulations of carbon nanotube (CNT) has been carried out to investigate the interfacial properties between CNT and polymer matrix for two-phase CNT/polymer nanocomposites with only consideration of van der Waals (vdW) interaction. The effects of nanotube length, diameter, and wall number on the pull-out processes are studied for the first time, which indicates that the pull-out force related to interfacial properties is independent of nanotube length, but is proportional to nanotube diameter. Instead of the conventional constant assumption with uniform distribution, the corresponding interfacial shear stress is found to be distributed at each end of the embedded CNT within the range of 1 nm, which is very close to the cut-off distance of vdW interaction. These characteristics for the interfacial properties between CNT and polymer matrix are surprisingly coincident with those among nested wall in a multi-walled carbon nanotube (MWCNT). Moreover, the saturated surface energy density in CNT/polymer nanocomposites is very close to the previous reports, which indicates the effectiveness of the present simulation.

    Original languageEnglish
    Pages (from-to)1854-1860
    Number of pages7
    JournalComputational Materials Science
    Volume50
    Issue number6
    DOIs
    Publication statusPublished - 2011 Apr 1

    Keywords

    • Carbon nanotube
    • Interfacial properties
    • Molecular mechanics
    • Nanocomposite
    • Pull-out

    ASJC Scopus subject areas

    • Computer Science(all)
    • Chemistry(all)
    • Materials Science(all)
    • Mechanics of Materials
    • Physics and Astronomy(all)
    • Computational Mathematics

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