Effects of functionalization on the mechanical properties of multiwalled carbon nanotubes: A molecular dynamics approach. (March 2017)

• Record Type: Journal Article
• Authors: Singh, Pradeep Kumar; Sharma, Kamal; Kumar, Amit; Shukla, Mukul
• Is Part Of: Journal of composite materials. Volume 51:Number 5(2017)
• Page Start: 671
• Page End: 680
• Publication Date: 2017-03
• Subjects: Nanostructures -- molecular dynamics -- mechanical properties -- computational modeling -- functionalization -- elastic properties; Composite materials -- Periodicals; Composites -- Périodiques; 620.118
• DOI: 10.1177/0021998316649781
• Languages: English
• ISSNs: 0021-9983

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.