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

机译：聚酰亚胺/二氧化硅杂交材料结构与性能的分子动力学模拟研究

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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 (T-g) 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 T-g 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. (c) 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019, 136, 47335.
机译：通过脱水的四乙基外硅酸硅酸盐分子（TEOS）和键合到硅烷偶联剂的脱水，建立一种聚酰亚胺/二氧化硅（PI / SiO 2）共聚物模型。通过调节与TEOS结合的分子数来控制SiO 2的含量。最后，将二氧化硅与嵌入PI中的小分子形成杂种模型（杂交PI / SiO 2）中。通过几何和分子动力学优化模型，分析了模型结构，杨氏模量，剪切模量和玻璃转变温度（T-G）的变化。结果表明，通过在PI中掺杂SiO 2可以改善复合材料的密度和粘性能量密度。 PI / SiO2杂交材料的杨氏模量和剪切模量高于未掺杂的PI。当掺杂含量为9％时，拉伸强度达到568.15MPa。因此，SiO2的结构设计和含量控制是改善PI / SiO2复合材料性能的有效方法。 PI / SiO 2杂交复合材料的T-G和拉伸强度的变化与实际实验中合成的PI / SiO 2复合材料的变化一致，这将是新材料设计和性能预测的方便方法。 （c）2018 Wiley期刊，Inc.J.Phill。聚合物。 SCI。 2019,136,47335。

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