Abstract: As one of the most significant scientific achievements of the 21st century, the concept of metamaterials has revolutionized multiple disciplines including physics, materials science, optics, and acoustics. This study presents a novel approach to preparing 3D-printed metamaterials through molecular design, employing a micro-to-macro fabrication strategy. By constructing carbon cage molecular models at varying scales and utilizing computational simulation techniques, we successfully simulated and predicted both the fabrication process and performance characteristics of 3D-printed metamaterials. This computational approach guides practical design and manufacturing, enabling the translation from microscopic molecular models to macroscopic porous materials while investigating the structure-property relationship between carbon cage architectures and macroscopic metamaterial performance. Through precise digital design of molecular structures, we optimized the physical, chemical, and mechanical properties of metamaterials. By combining molecular structure optimization with 3D printing parameter adjustment, we fabricated structural components with enhanced strength and toughness suitable for demanding applications in aerospace, automotive, and high-end equipment industries. The digital design approach further enables customized metamaterial fabrication. This innovative methodology, integrating molecular-level microstructure design with macroscopic component fabrication via 3D printing, provides new perspectives for metamaterial development while advancing digital design capabilities in chemical experimentation.

Key words: Digital design, Metamaterial, 3D printing, Energy-absorbing and shock-absorbing properties