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Fiber Pull-Out Strength of Single-Walled Carbon Nanotube Reinforced Polypropylene (PP) Composite Using Molecular Dynamics Simulation

[+] Author Affiliations
A. Mandal, S. P. Singh, R. Prasad

Indian Institute of Technology Delhi, New Delhi, Delhi, India

Paper No. IMECE2011-63810, pp. 737-744; 8 pages
  • ASME 2011 International Mechanical Engineering Congress and Exposition
  • Volume 3: Design and Manufacturing
  • Denver, Colorado, USA, November 11–17, 2011
  • Conference Sponsors: ASME
  • ISBN: 978-0-7918-5489-1
  • Copyright © 2011 by ASME


Polymer crystallization has been studied to explore the bulk behavior of polymers and polymeric materials. Computer simulation has been widely used as a powerful tool for investigating the microscopic behavior of materials. Here a similar attempt has been made to investigate, how the polymer chains interact with single walled carbon nanotube (SWCNT). The physical interaction of polymer and CNT has been established. With computer simulation, the physical interactions have been examined in terms of pull-out strengths of reinforcement. All the simulations are performed in full atom configuration with DREIDING potential for both the polymer and the nanotube. Isothermal crystallization process is modeled with NVT ensemble at room temperature and atmospheric pressure. During initial relaxation process, the adsorption and orientation of polymer chain is observed and the total interaction energy of composite is minimized. Non-bond van der Waals interactions between the polymer and CNT are the main contributor for the adsorption and orientation of polymer. This aspect is explored in the paper, for its subsequent use in nano-composites with a large number of polymer chains. Finally the pull-out effect of the nanotube is simulated and the fiber pull-out phenomenon is examined in detail.

Copyright © 2011 by ASME



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