Molecular dynamics simulations based on density functional theory were employed to
investigate the fate of a hydrogen molecule shot with different kinetic energy toward a …

PHOTH-graphene is a newly predicted 2D carbon material with a low-energy structure.
However, its mechanical stability and fracture properties are still elusive. The mechanical …

Molecular dynamics simulations have been performed to characterise the stability behaviour
of graphene nanoribbons having different hydrogen coverage, subject to a uniaxial …

The influence of the orientations and concentrations of the Stone–Wales (SW) defects on the
thermal conductivity of zigzag and armchair graphene nanoribbons (GNRs) is explored …

Molecular dynamics simulation is used to investigate the properties of the curved and planar
monolayer graphene nanoribbons (GNRs) under boundary confinement. The wrinkles are …

By employing a series of MD simulations, buckling behaviour of penta-graphene and
functionalised penta-graphene having different hydrogen (H) coverage is presented in this …

Molecular dynamics simulation is employed to explore the influence of hydrogen adsorption
on the stability behavior of graphyne (GY) as a new allotrope of carbon. The strain for the …

In this study, the adsorption of Paclitaxel (PTX) drug molecule onto graphene doped with
nitrogen atoms (N-doped graphene) in vacuum and aqueous environments has been …

Carbon nanoscrolls (CNS) have great potential in engineering applications. Understanding
the geometries of CNS and their properties can provide insight into the design of nanoscale …

Materials And Methods: Using molecular dynamics (MD) simulations the influence of the
functional groups on adsorption of PTX anticancer drug molecules, adsorption energy, and …