Multi-scale simulation of the influence mechanism of mechanical properties of graphene oxide/carbon fiber reinforced PA6 composites

A multi-scale simulation method combining molecular dynamics (MD) and finite element method (FEM) was used to investigate the influence mechanism of the mechanical properties of graphene oxide (GO) and carbon fiber (CF) reinforced nylon 6 (PA6) composites. Firstly, a molecular dynamics model of GO/PA6 composites was established and subjected to tensile simulation, obtaining its key mechanical parameters and revealing the influence of GO layer orientation on the mechanical properties of the composites. Then, a finite element model of GO/CF/PA6 composites was established, and the material parameters of GO reinforced PA6 calculated by MD were used as the matrix, CF as the reinforcing phase, and the interface interaction between CF and matrix was considered. The influence mechanism of the volume fraction and spatial distribution of CF on the mechanical properties of composites was studied through finite element calculations, and the synergistic enhancement mechanism of GO and CF on the mechanical properties of GO/CF/PA6 composites was elucidated. This multi-scale analysis method can study the micro mechanism of atomic scale and the performance of macro scale composites, overcome the limitations of a single simulation method, and provide important theoretical basis and data support for accurate prediction, interpretation and optimization of the mechanical behavior of GO/CF/PA6 multi-component composites.