Molecular dynamics study of structure-property relations of single-wall carbon nanotubes (SWCNT), partially unzipped carbon nanotubes (PUCNT), and damage evolution in nanocomposites of SWCNT with polyethylene (SWCNT-PE)

Abstract

This study employs the Modified Embedded Atom Method with Bond Order (MEAM-BO) atomic potential as first used to capture single-wall carbon nanotube (SWCNT) properties accurately. We updated the MEAM-BO potential parameters to produce a MEAM-BO* potential for the SWCNT system. Calculating the wavenumber of the radial breathing mode (RBM), elastic properties, and folding energy (ΔE) of SWCNT which are all associated with bond curvature was considered. Interestingly, MEAM-BO* including the SWCNT data base, improved the previous fit of the C-H system. Further discussed is how we constructed five different partially unzipped carbon nanotubes (PUCNT) and investigate the mechanical properties and self-healing of the simplest PUCNT by using molecular dynamics simulations. In addition, we studied the exploration of damage evolution and the mechanical response of a polyethylene/single wall carbon nanotube composite (SWCNT-PE) at different stress states, temperatures, and strain rates which are studied through utilizing atomistic simulations. The SWCNT-PE composite was expanded perpendicular to the nanotube direction and damage was computed in terms of the void number density (void nucleation) and void volume.