Investigating mechanical properties of cross-linked SiO2 and polyimide through molecular dynamics simulation

The cross-linked model of SiO2 and polyimide (SiO2–PI) was constructed through molecular dynamics simulation, and the mixture model of SiO2 and PI (SiO2/PI) was also constructed for comparative analysis. The SiO2–PI model was constructed at the atomistic level to simulate the real polymerization procedure. By comparing the radial distribution function and interaction energy of the two models, covalent bonds have been formed and the reliability of the cross-linked model was confirmed. The mechanical properties of the two materials are calculated by the molecular dynamics and the improvement in mechanical properties has shown after the cross-linking. This improvement in the mechanical properties of the materials is analyzed theoretically with the conclusions of morphology and interaction energy. By comparing with similar materials, the results obtained in this paper are convincing. Thus, the cross-linked model can provide theoretical guidance for the improvement in the material properties.