Research On Hydrogenated Graphene Origami Technology Based On Molecular Dynamics

Graphene is a kind of two-dimensional nanomaterial with the thickness of the monoatomic layer.It has a large surface volume ratio,which makes it have highly flexible morphology,and also has excellent physical and chemical properties.It has important applications in many fields.With the discovery of graphene’s self-folding ability,the way to control the structure of graphene by functionalizing graphene with atomic precision has been opened.The components produced by unconventional nanofabrication technology usually have unique mechanical properties and excellent stability.In this paper,the folding properties and applications of graphene hydrogenated origami were studied by using hydrogen atom functionalized graphene and molecular dynamics simulation using Large-scale Atomic/Molecular Massively Parallel Simulator（LAMMPS）.1)Molecular dynamics simulation was used to study the formation of creases in graphene.The modification of the hydrogen atom makes the sp² hybrid locus in graphene transform into an sp³ hybrid locus to create creases.Through the systematic simulation,the effect of the crease on the folding characteristics of single-layer graphene was analyzed.2)Based on the folding properties of graphene,a double-cross origami model of graphene was proposed.Combining the energy minimization calculation in molecular mechanics with the molecular dynamics simulation in the NVE ensemble,the most energy-stable graphene nano box structure is obtained.In addition,the effects of hydrogenated integrity on structure folding and energy change were studied.3)The charge distribution of the graphene box was calculated by molecular dynamics simulation.Based on the charge change of the hydrogenated graphene box,the interaction between van der Waals force and dipoles in the structure was studied by adding a controlled external electric field,and the controllability of the electric field on the structural folding of double cross hydrogenated graphene was verified.4)By changing the intensity of the external electric field,the folding angle curves of the graphene box were obtained.Besides,the characteristics of the defective graphene box under electric field are also studied.By controlling the electric field intensity,we successfully simulated the absorption and hierarchical release process of C₆₀ and C₁₈₀ molecules in the double-cross graphene box,which provides a feasible scheme for the controllable absorption and gradual release of molecules and atoms at the nanoscale.