Tunable in-plane torsional strength of surface functionalized two dimensional nanomaterials.

In this paper, the in-plane torsional properties of two dimensional nanomaterials are revealed to be tunable by surface functionalization using molecular dynamics simulations. The torsional strengths of both graphene and graphyne under circular shearing are found to first decrease and then increase anomalously with the increase of the hydrogenation ratio. The minimum strength of such U-shaped strength evolution appears at different hydrogenation ratios H for graphene (H = 50%) and graphyne (H = 70%), demonstrating a correlation between hydrogenation and the unit lattices of 2D nanomaterials.

Boundary-dependent mechanical properties of graphene annular under in-plane circular shearing via atomistic simulations.

Graphene annulus possesses special wrinkling phenomenon with wide range of potential applications. Using molecular dynamics simulation, this study concerns the effect of boundary on the mechanical properties of circular and elliptical graphene annuli under circular shearing at inner edge. Both the wrinkle characteristic and torque capacity of annular graphene can be effectively tuned by outer boundary radius and aspect ratio.