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Journal of Molecular Modeling

, 25:318 | Cite as

Tensile characteristics of carbene-functionalized CNTs subjected to physisorption of polymer chains: a molecular dynamics study

  • S. Ajori
  • S. Haghighi
  • R. AnsariEmail author
Original Paper
  • 65 Downloads

Abstract

Tensile properties such as Young’s modulus and ultimate tensile force are important properties in understanding the characteristics of nanocomposites. Besides, the importance of functionalization methods in modification of the unique mechanical and elastic properties of carbon nanotubes (CNTs) is being widely recognized. In this paper, the tensile properties of CNTs functionalized with carbene under physisorption of polymer chains, i.e., aramid and polyketone chains, are investigated by using a series of molecular dynamics (MD) simulations. The results illustrated that Young’s modulus of carbene-functionalized CNTs (cfCNTs) decreases by rising the weight percentage of carbene. By contrast, Young’s modulus of cfCNTs under physisorption of polymer chains (cfCNTs/polymers) increases as the carbene weight rises. In a particular carbene weight, Young’s modulus of cfCNTs/polymers decreases by increasing the chains of non-covalent functional groups. Moreover, it is shown that similar to Young’s modulus, ultimate tensile force of cfCNTs reduces by increasing the weight percentage of carbene whereas the ultimate tensile force of cfCNTs/polymers has an increasing trend with raising the carbene weight.

Keywords

Carbene-functionalized carbon nanotubes Elastic properties Aramid Polyketone Molecular dynamics simulations 

Notes

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of Mechanical Engineering, Faculty of EngineeringUniversity of MaraghehMaraghehIran
  2. 2.Faculty of Mechanical Engineering, University Campus2University of GuilanRashtIran
  3. 3.Faculty of Mechanical EngineeringUniversity of GuilanRashtIran

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