Computational study of effect of radiation induced crosslinking on the properties of flattened carbon nanotubes

Abstract

Molecular dynamics simulation of functionalized flattened carbon nanotubes.

Modeling Carbon Nanotube Entanglement Load Transfer: Implications for Lightweight Aerospace Structures

“…A previously studied nanotube and amorphous carbon model with cross-links reduced the tensile strength of the nanotubes to ∼30 N/tex for the largest level of cross-linking of ∼20% . A more recent model of multilayer graphene that included corresponding vacancy defects near the sites of cross-links between the layers, mimicking defects produced by radiation, reported a strength decrease of ∼50% from 140 to 70 GPa at a reasonable but high cross-linking of 5% . Also worth noting is that because the strength of the junction depends on the strength of the smaller weaker nanotube, the excess mass of the larger nanotube is essentially wasted.…”

Modeling and simulations for 2D materials: a ReaxFF perspective

“…Based on this comparative study, the authors indicated that only C-2013 [125] and any other ReaxFF parameter sets published after 2013 (table 1) are suitable for studies of the elastic properties of materials with sp 2 carbon atoms. The ReaxFF method was also applied to investigate the mechanical response of a model of flattened CNT represented as layered graphene [161]. The presented results showed a significant impact of the irradiation-induced chemical crosslinking on the mechanical response despite a possible loss of the [82] with permission from the Royal Society of Chemistry (c) and (d) are pristine and bi-crystalline graphene in graphene/polyethylene system (e) and (f) are isolated flat pristine and wrinkled bi-crystalline graphene.…”

Computational Investigation of Interacting Nanohole Defects for Carbon Nanotube Cross-Linking and Functionalization with Bismaleimide: Implications for Ultrastrong, Lightweight Nanocomposites

“…Structures of point defects bridging a graphene bilayer, (a) interstitial, (b) Frenkel pair 1, (c) Frenkel pair 2, and (d) divacancy V2, and extended defects formed by interacting holes comprising (e) 16 vacancies (V16) and (f) 30 vacancies (V30) forming one cross-link. The structure in (c) was optimized with ReaxFF .…”

“…This variability is believed to be related to the specific morphological changes caused by the energetic electrons and γ-rays at various dosages. The molecular junctions and cross-links − created between CNTs can be beneficial because they can augment the weak shear interactions between adjacent CNTs . At the mesoscale, these links can dramatically enhance the mechanical load transfer within and between CNT bundles.…”

“…Telling et al proposed covalent links formed through point defects, such as an interstitial carbon atom bonded to both graphene layers, a Frenkel pair defect formed through breaking of two covalent bonds followed by binding of the undercoordinated carbon atom to two atoms of the adjacent layer, and interacting monovacancy defects located on adjacent graphitic layers. More recently, Gaikwad et al investigated another Frenkel pair defect in which the cross-linking atom remains undercoordinated, as it bonds to only one atom of the adjacent layer. The atomistic models of these cross-links are shown in Figure a–d.…”