Molecular Dynamics Simulation of Coiled Carbon Nanotube Pull-Out from Matrix
F Huang and S Zhou, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 9254 (2022).
The interaction between coiled carbon nanotubes (CCNT) and the polymer matrix is important in the mechanical, thermal, and electrical properties of the CCNT reinforced nanocomposite. In this study, molecular dynamics (MD) simulations were performed to study the interfacial characteristics of polymer nanocomposites (PNCs). Furthermore, the influence of the geometries of the CCNTs on the load transfer mechanism is evaluated. Pullout simulations considering different geometries of CCNTs are carried out to examine the tensile force and the interfacial shear stress (ISS). The results reveal that the maximal tensile force is reduced by increasing CCNT inner diameters, increasing the helix angles, and decreasing nanotube diameters. The distance between CCNTs and the polymer matrix is varied, and the interfacial distance favors greater ISS. Decreasing the inner diameter of the CCNT, the helix angle, and the tube diameter increases the ISS. The enhancement mechanism of CCNT/polymer composites has also been illustrated. Due to a lack of experimental results, only numerical results are given. The present study helps to understand the interfacial adhesion behavior between the polymer matrix and CCNTs and is expected to contribute to the development of CCNT reinforced polymer composites.
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