Effects of functionalization on the mechanical properties of multiwalled carbon nanotubes: A molecular dynamics approach

Paradeep Kumar Singh, Kamal Sharma, Amit Kumar, M. Shukla

Research output: Contribution to journalArticlepeer-review

36 Citations (Scopus)

Abstract

Carbon nanotubes have been proposed as an ideal reinforcement for the fabrication of nanocomposites. However, because of their chemical inertness, carbon nanotubes have to be functionalized in order to acquire superior properties. In the present paper, we examine the effect of functionalization of single-, double-, and triple-walled carbon nanotubes with ethylene-di-amine, analyzing their elastic properties. Condensed-phase optimized molecular potentials for atomistic simulations studies force field is used to model the interatomic interactions for armchair (5,5), (9,0), and (10,10) configuration carbon nanotubes. Molecular dynamics simulations for carbon nanotubes with various densities of the attached ethylene-di-amine molecules have been performed. This study quantitatively investigates the effect of amine functionalization (up to 12 numbers of ethylene-di-amine groups) on the Young's, bulk, and shear moduli and tensile strengths of different carbon nanotube structures.
Original languageEnglish
Pages (from-to)671-680
Number of pages10
JournalJournal of Composite Materials
Volume51
Issue number5
Early online date19 May 2016
DOIs
Publication statusPublished - 2016
Externally publishedYes

Bibliographical note

cited By 0

Keywords

  • Carbon nanotubes
  • Computational chemistry
  • Elasticity
  • Ethylene
  • Mechanical properties
  • Molecular dynamics
  • Nanostructures
  • Nanotubes
  • Shear flow
  • Tensile strength
  • Yarn, Amine functionalization
  • Carbon nano-tube structures
  • Computational model
  • Elastic properties
  • Functionalizations
  • Interatomic interactions
  • Molecular dynamics simulations
  • Triple-walled carbon nanotube, Multiwalled carbon nanotubes (MWCN)

Fingerprint Dive into the research topics of 'Effects of functionalization on the mechanical properties of multiwalled carbon nanotubes: A molecular dynamics approach'. Together they form a unique fingerprint.

Cite this