Correlating atomistic characteristics of zeolites to their 3D-Printed Macro structural properties for prediction of mechanical response

Abstract

A wide range of mechanical properties are vital in structures, from macro (e.g., load-bearing) down to atomistic (nanomaterial) level. To design structures with the target mechanical properties, it is crucial to understand the correlation between the mechanical characteristics and structural information. To this end, we explored the similarity in the mechanical behavior between atomistic structures and actual 3D-printed zeolite structures. The zeolite structure was chosen because of its various structural parameters such as pore size, distribution, and geometry. Molecular dynamics (MD) simulations confirmed that similar behavior was observed in the me-chanical responses at an atomic scale and with a 3D-printed macro-scale structure. 3D printing with ductile thermoplastic polyurethane (TPU) filaments showed a high degree of agreement with microstructure-level simulations. The mechanical response of zeolite structures is classified depending on their linearity and the characteristics with respect to the applied strain, to anticipate the potential applications of mechanical meta -materials. Further comparative analysis was conducted between the structural characteristics and mechanical properties, linking the changes in the stress to factors, such as density, porosity, angle, and bond length. This study demonstrates that metamaterial design with a mechanical response can be achieved using atomic-level structural design degrees of freedom.