Molecular dynamics simulation study on the structure and properties of polyimide/silica hybrid materials

摘要： A type of polyimide/silica (PI/SiO2) copolymer model was established through the dehydration of tetraethyl orthosilicate molecules (TEOS) and bonding to a silane coupling agent. The content of SiO2 was controlled by adjusting the number of molecules which bound to the TEOS. Finally, the silica was formed into a hybrid model (hybrid PI/SiO2) with a small molecule embedded in the PI. The model was optimized by geometric and molecular dynamics and the changes in the model structure, Young’s modulus, shear modulus, and glass-transition temperature (Tg) were analyzed. The results showed that the density and cohesive energy density of the composites could be improved by doping SiO2 in PI. Young’s modulus and shear modulus of PI/SiO2 hybrid materials were higher than undoped PI. The tensile strength reached 568.15 MPa when the doping content was 9%. Therefore, the structure design and content control of SiO2 was an effective way to improve the performance of a PI/SiO2 composite. The variation of Tg and tensile strength of PI/SiO2 hybrid composites is consistent with that of PI/SiO2 composite synthesized in real experiment, which will be a convenient method for new material design and performance prediction. ? 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018, 136, 47335.