▎ 摘　　要

NOVELTY - The method involves reading single-layer graphene data. The single-layer graphene data is cut into double-cross graphene according to the atom position of the graphene. The hydrogen atom is added to form hydrogenated graphene. The potential function is selected for describing the interaction force between atoms in hydrogenated graphene carbon hydrogen system. The energy minimization calculation is performed to the hydrogenated graphene sheet. USE - Method for simulating hydrogenated graphene nano-box based on molecular dynamics. ADVANTAGE - The molecular dynamics is adopted to simulate micro-structure change of hydrogenated graphene nano-box under action of electric field, and change process of visualization observation structure is performed so as to provide feasibility scheme for controllable absorption and release of micro-scale molecule. DESCRIPTION OF DRAWING(S) - The drawing shows a flow diagram illustrating the process for simulating hydrogenated graphene nano-box based on molecular dynamics. (Drawing includes non-English language text)