The effects of grafted amine groups on the elastic properties of single-walled carbon nanotubes

Abstract

A B S T R A C TThe molecular dynamics method is used to investigate the effect of amine grafts on the elastic properties of armchair (5,5) (10,10) and zigzag (9,0) (18,0) single-walled carbon nanotubes (SWCNTs). The results show that Young's moduli of armchair (5,5) (10,10) and zigzag (9,0) (18,0) SWCNTs with no grafts are 948 GPa, 901 GPa and 804 GPa, 860 GPa, respectively.When the SWCNTs are grafted with 2-8-amine functional groups, Young's moduli of the zigzag SWCNTs decrease slightly. An increase in the graft number does not cause any further reduction in the moduli, which remain at about 95% of those without grafts. The armchair SWCNTs behave somewhat differently. When they are initially grafted with amine functional groups, their Young's moduli drop quickly; but decrease slowly as the number of grafts increases. When the number of grafts exceeds 6, the moduli remain at about 72% of those without grafts. The results indicate that the effects of grafted amine on the elastic properties of SWCNTs are related to their chiral angle. This phenomenon is analyzed according to the law of the isoline structure of deformation electron density, C-C bond-length, and the system deformation potential energy of carbon nanotubes with different graft numbers.

High-Temperature Thermal Stability and In-Plane Compressive Properties of a Graphene and a Boron-Nitride Nanosheet

“…To be in line with similar previous studies, [36][37][38][39][40][41] in simulations, the two ends of the nanosheets were clamped (in X direction), meaning the effective tube length was 3.967 nm for zigzag and 3.936 nm for armchair. To eliminate the size effects about the two materials, the periodic boundary conditions are applied in the X and Y direction for the nanosheets.…”

Grafting of Amine-Functionalized Multiwall Carbon Nanotubes with Free Acid Anhydride in Carboxylic Acid Modified Epoxy

“…4d that MWCNT-NH 2 is well dispersed in the epoxy matrix, even for 3 wt.% concentration of MWCNT-NH 2 . To understand the dispersion behavior of MWCNT-NH 2 in a different epoxy matrix, it is essential to understand the reaction scheme in both epoxy systems [9][10][11][13][14][15][16][17]20] . The mechanism involved in dispersion of MWCNT-NH 2 in CAME matrix is as shown in Scheme 2.…”

“…Lots of work has been carried out, based on the chemical functionalzation of amine functioned Multiwall carbon nanotubes (MWCNT-NH 2 ) in which activated organic groups were grafted onto the surface of MWCNT-NH 2 [16,17] . These groups not only promote the dispersion of MWCNT-NH 2 in polar solvents and in polymer matrix, but also improve the compatibility between MWCNT-NH 2 and the polymer matrix [15,16] .…”

Mechanical properties and characteristics of microtubules: A review

“…Hu et al [95] and He et al [38] proposed the nonlocal shell model to link the atomic structure with continuum body and further studied the wave propagation and buckling phenomenon in CNTs. Liew et al successfully carried out systematic and comprehensive researches, from atomic level to continuum approach, for studying CNTs [44,49,[66][67][68][69][113][114][115][116][117][118][119]. A multiscale method based on MD and tight-binding with a handshaking interface was developed to study the mechanical properties of CNTs [42].…”