▎ 摘　　要

NOVELTY - The method involves constructing a structure of graphene oxide molecules and polycarbodiimide molecule in a MS software by using a visualizer module. Energy minimization calculation process is performed. An energy optimal structure is formed. A cross-linking structure is formed. Molecular dynamics relaxation operation is performed. Reaction degree of a cross-linked structure is calculated. Bond length of the cross-linked structure is calculated when the reaction degree of the cross-linked structure reaches a preset target reaction degree. An unreasonable structure is formed through rings when construction process is completed. USE - Computer simulation based graphene oxide and polycarbodiimide cross-linking structure model establishing method. ADVANTAGE - The method enables providing feature of short simulation time, and performing parallel computation operation according to different parallel cores and system. The method enables performing reliable structure modeling operation for computation simulation of a complex cross-linking system. DESCRIPTION OF DRAWING(S) - The drawing shows a flowchart illustrating a computer simulation based graphene oxide and polycarbodiimide cross-linking structure model establishing method. '(Drawing includes non-English language text)'