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Licensed Unlicensed Requires Authentication Published by De Gruyter March 3, 2022

A molecular dynamics study on the mechanical properties of defective CNT/epoxy nanocomposites using static and dynamic deformation approaches

Sina Afsharhashemkhani, Majid Jamal-Omidi and Majid Tavakolian


In this paper, the mechanical behavior of epoxy polymer nanocomposite with continuous single-walled carbon nanotubes (SWCNT) with and without vacancy defects has been investigated based on two approaches of deformation, molecular mechanics (static) and molecular dynamics. In this regard, molecular simulation has been performed on the basis of the compass force field. In order to validate the research steps, the results obtained for pure epoxy polymer were compared with similar molecular dynamic simulations, which confirmed the simulation process. The research process proposed a method for controlling the symmetry of the system during equilibration with an asymmetric barostat. The Souza-Martins barostat was also used to apply loading and deformation control over a constant strain rate range. The results showed that in both deformation approaches (with and without calculating the contribution of kinetic energy), the presence of defects improved the transverse tensile and shear moduli, while the longitudinal tensile modulus decreased. Also, the improvement and decrease of the longitudinal tensile modulus and longitudinal shear modulus of the nanocomposite in comparison with the net polymer have been observed in both approaches, respectively. As a general result, it was observed that the contribution of kinetic energy has a major effect on the mechanical properties of pristine and defective nanocomposites.

Corresponding author: Majid Jamal-Omidi, Faculty of Aerospace Engineering, Malek-Ashtar University of Technology, Tehran, Iran, E-mail:

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: The authors did not receive support from any organization for the submitted work.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

  4. Code availability: The calculations have been carried out using BIOVIA Materials Studio 2017 ( Software application.


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Received: 2021-09-08
Accepted: 2021-12-20
Published Online: 2022-03-03
Published in Print: 2022-05-25

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