Dynamic simulation for pyrolysis micro-mechanism of polyimide

作者：Luo Yang^*; Wu Guangning; Cao Kaijiang; Xin Zhengliang; Zhang Yiqiang; Xu Huihui

来源：High Voltage Engineering, 2012, 38(10): 2707-2713.

DOI：10.3969/j.issn.1003-6520.2012.10.031

• Atomic levels
• Bond energies
• Degradation mechanism
• Degree of polymerization
• Ether bond
• Heating process
• Main chains
• Micro mechanisms
• Microscopic mechanisms
• Molecular chains
• Molecular dynamics simulations
• PI film
• Pyrolysis process
• Structure and performance
• Structure and properties

Molecular dynamics simulation method is an important and effective method to investigate the structure and performance of molecule. Based on the quantum mechanics of density functional theory, the molecular dynamics software was used to study the microcosmic degradation mechanism of polyimide with 5 monomers. Through the calculation of Mulliken';s overlap population and simulation of pyrolysis process of PI, it is shown that the bond energy of ether bond (C-O-C) on the main chain of PI and the C-N bond on the imide ring is weak, which is easy to break during the heating process. There are two probable pyrolysis paths of PI molecule because of the rupture of ether bond (C-O-C) and C-N bond. The final products mainly include H2O, NO, CO, CO2, NO2, and so on. It is helpful to exploring the structure and property of PI film based on the atomic level, so that the mechanism of thermal degradation can be understood more profoundly.

• 出版日期2012
• 单位西南交通大学