Microscopic Pyrolytic and Electric Decomposition Mechanism of Insulating Polyimide/Boron Nitride Nanosheet Composites based on ReaxFF

Abstract

High thermal conductivity insulating materials with excellent comprehensive properties can be obtained by doping boron nitride nanosheets (BNNSs) into polyimide (PI). To study the microscopic mechanism of composite material decomposition in an actual working environment and the inhibitory effect of BNNS doping on the decomposition process, molecular dynamics simulations were carried out at high temperatures, in intense electric fields, and with various reactive species in plasma based on the reactive force field (ReaxFF). The results showed that the decomposition was mainly caused by hydrogen capture and adsorption, which broke the benzene ring and C-N bond on the PI chains and led to serious damage to the PI structure. The BNNS filling was shown to inhibit the decomposition of the PI matrix at high temperatures and in intense electric fields. Moreover, the BNNS filling also inhibited the material decomposition caused by ·OH and ·NO. The erosive effect of the positive corona on the PI composites was more obvious than that of the negative corona. In this paper, the microscopic dynamic reaction paths of material pyrolysis in various environments were revealed at the atomic level, and it was concluded that BNNS doping could effectively inhibit the decomposition of PI in various environments.