Structural and mechanical properties of partially unzipped carbon nanotubes

Abstract

We report molecular dynamics simulations of structural and mechanical properties of partially unzipped carbon nanotubes. Our results show that in the absence of edge passivation, partially unzipped carbon nanotubes are unstable with rising temperature depending on the geometry of cutting. When the length-to-width ratio of the graphene segment is not sufficiently large, the dangling bonds at the cutting front tend to reconnect to each other and form back to carbon nanotube structure; otherwise the structures roll up at the graphene end due to the competition of bending stiffness between longitudinal direction and transverse direction. When the graphene edges are hydrogen saturated, the self-healing behavior is suppressed. Tensile tests show that partially unzipped carbon nanotubes exhibit brittle fracture behavior, with a Young's modulus around 700 GPa, which is comparable to that of carbon nanotubes and graphene.

Spectral phonon thermal properties in graphene nanoribbons

“…The atomic interactions in GNRs are described by the Brenner potential [30], which has been widely applied to hydrocarbon materials [31,32]. Lindsay et al [33] optimized the parameters of Brenner potential model and obtained closer thermal conductivity of graphene sheet as compared with experiments.…”

On the Unzipping Mechanisms of Carbon Nanotubes: Insights from Reactive Molecular Dynamics Simulations

“…It allows, in contrast with many other force fields, the creation and/or break of chemical bonds, which are essential in our present problem. This potential has been proved to be very effective on the study of dynamical aspects of a great number of carbon-based structures, including CNTs and graphene-related systems [11,12].…”

“…Recently, several theoretical studies have produced new and valuable information towards improving our understanding of the unzipping processes [11,12]. However, studies considering large multi-walled structures of different dimensions and chiralities and addressing how these aspects affect the general features of the unzipping processes have not been carried out yet.…”

Extremely high reinforcement of high‐density polyethylene by low loading of unzipped multi‐wall carbon nanotubes

“…This work aims to fill this gap by a study the possibility of using uMWCNTs for the reinforcement of HDPE. The uMWCNTs have been found to exhibit unique properties 54–58 . A well‐established Hummers method was applied to unzip MWCNTs 59 .…”