▎ 摘　　要

NOVELTY - The method involves reading the multi-layer fullerene data, and calculating each atom position in the multilayer fullerene. The lattice commands are used to fill carbon atoms in the designated area to form graphene. The parameters of system relaxation and molecular dynamics simulation are set. The constraints are mounted on graphene so that graphene becomes an un-deformable rigid structure as a splint. A cycle is established, a graphene splint is enabled to specify a distance in each cycle, a multilayer fullerene is extruded through a graphene splint, and a stress output result is calculated until a set cycle is reached. The model coordinate file is introduced into the visualization software OVITO for visualization, and the internal microstructure changes of the structure in the extrusion process are analyzed through the section analysis, and the stress information is imported into the Origin for data visualization. USE - Simulation method for unidirectional compression of multilayer fullerenes based on molecular dynamics. ADVANTAGE - The method can adopt molecular dynamics to simulate the micro structure change and stress result in the extrusion process of the multi-layer fullerene, and visualize the process of damage of the structure, and reduce unnecessary calculating force waste. DESCRIPTION OF DRAWING(S) - The drawing shows a flowchart illustrating the simulation method for unidirectional compression of multilayer fullerenes based on molecular dynamics. (Drawing includes non-English language text)