Molecular dynamics simulation of the effect of amine functionalization on the elastic properties of single, double and triple walled carbon nanotubes

K. Sharma, M. Shukla

Research output: Contribution to conferenceOther

Abstract

Carbon Nanotubes (CNTs) have been proposed as an ideal reinforcement for the fabrication of nanocomposites. However, because of their chemical inertness, CNTs have to be functionalized in order to acquire superior properties. In the present paper, we examine the effect of functionalization of single walled (SW),double walled (DW) and triple walled (TW) CNTs with ethylene-di-amine (E-NH2), analyzing their elastic properties. Condensed phase optimized molecular potentials for atomistic simulations studies (COMPASS) force field is used to model the inter-atomic interactions for armchair (5,5), (9,0) and (10,10) configuration CNTs. Molecular dynamics simulations for CNTs with various densities of the attached ENH2 molecules have been performed. This study quantitatively investigates the effect of amine functionalization (up-to 12 numbers of E-NH2 groups) on the Young's, bulk and shear moduli and tensile strengths of different CNT structures. ©SACAM 2012.
Original languageEnglish
Pages249-255
Publication statusPublished - 2012
Externally publishedYes

Bibliographical note

cited By 0; Conference of 8th South African Conference on Computational and Applied Mechanics, SACAM 2012 ; Conference Date: 3 September 2012 Through 5 September 2012; Conference Code:110217

Keywords

  • Carbon
  • Elasticity
  • Ethylene
  • Molecular dynamics
  • Shear flow
  • Tensile strength
  • Yarn, Amine functionalization
  • Atomistic simulations
  • Elastic properties
  • Functionalizations
  • Interatomic interactions
  • Molecular dynamics simulations
  • Molecular potential
  • Triple-walled carbon nanotube, Carbon nanotubes

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