Microscopic Pyrolytic and Electric Decomposition Mechanism of Insulating Polyimide/Boron Nitride Nanosheet Composites based on ReaxFF
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...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-03-01
|
| Series: | Polymers |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4360/14/6/1169 |
| _version_ | 1797443232135643136 |
|---|---|
| author | Xiaosong Wang Tong Zhao Yihan Wang Li Zhang Liang Zou |
| author_facet | Xiaosong Wang Tong Zhao Yihan Wang Li Zhang Liang Zou |
| author_sort | Xiaosong Wang |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-09T12:53:01Z |
| format | Article |
| id | doaj.art-8954e8a493054c54a7df036672af1a07 |
| institution | Directory Open Access Journal |
| issn | 2073-4360 |
| language | English |
| last_indexed | 2024-03-09T12:53:01Z |
| publishDate | 2022-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Polymers |
| spelling | doaj.art-8954e8a493054c54a7df036672af1a072023-11-30T22:03:30ZengMDPI AGPolymers2073-43602022-03-01146116910.3390/polym14061169Microscopic Pyrolytic and Electric Decomposition Mechanism of Insulating Polyimide/Boron Nitride Nanosheet Composites based on ReaxFFXiaosong Wang0Tong Zhao1Yihan Wang2Li Zhang3Liang Zou4School of Electrical Engineering, Shandong University, Jinan 250061, ChinaSchool of Electrical Engineering, Shandong University, Jinan 250061, ChinaState Grid Jinan Power Supply Company, Jinan 250010, ChinaSchool of Electrical Engineering, Shandong University, Jinan 250061, ChinaSchool of Electrical Engineering, Shandong University, Jinan 250061, ChinaHigh 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.https://www.mdpi.com/2073-4360/14/6/1169polyimideboron nitride nanosheetsmolecular dynamicspyrolyticelectric decompositionreactive species in plasma |
| spellingShingle | Xiaosong Wang Tong Zhao Yihan Wang Li Zhang Liang Zou Microscopic Pyrolytic and Electric Decomposition Mechanism of Insulating Polyimide/Boron Nitride Nanosheet Composites based on ReaxFF Polymers polyimide boron nitride nanosheets molecular dynamics pyrolytic electric decomposition reactive species in plasma |
| title | Microscopic Pyrolytic and Electric Decomposition Mechanism of Insulating Polyimide/Boron Nitride Nanosheet Composites based on ReaxFF |
| title_full | Microscopic Pyrolytic and Electric Decomposition Mechanism of Insulating Polyimide/Boron Nitride Nanosheet Composites based on ReaxFF |
| title_fullStr | Microscopic Pyrolytic and Electric Decomposition Mechanism of Insulating Polyimide/Boron Nitride Nanosheet Composites based on ReaxFF |
| title_full_unstemmed | Microscopic Pyrolytic and Electric Decomposition Mechanism of Insulating Polyimide/Boron Nitride Nanosheet Composites based on ReaxFF |
| title_short | Microscopic Pyrolytic and Electric Decomposition Mechanism of Insulating Polyimide/Boron Nitride Nanosheet Composites based on ReaxFF |
| title_sort | microscopic pyrolytic and electric decomposition mechanism of insulating polyimide boron nitride nanosheet composites based on reaxff |
| topic | polyimide boron nitride nanosheets molecular dynamics pyrolytic electric decomposition reactive species in plasma |
| url | https://www.mdpi.com/2073-4360/14/6/1169 |
| work_keys_str_mv | AT xiaosongwang microscopicpyrolyticandelectricdecompositionmechanismofinsulatingpolyimideboronnitridenanosheetcompositesbasedonreaxff AT tongzhao microscopicpyrolyticandelectricdecompositionmechanismofinsulatingpolyimideboronnitridenanosheetcompositesbasedonreaxff AT yihanwang microscopicpyrolyticandelectricdecompositionmechanismofinsulatingpolyimideboronnitridenanosheetcompositesbasedonreaxff AT lizhang microscopicpyrolyticandelectricdecompositionmechanismofinsulatingpolyimideboronnitridenanosheetcompositesbasedonreaxff AT liangzou microscopicpyrolyticandelectricdecompositionmechanismofinsulatingpolyimideboronnitridenanosheetcompositesbasedonreaxff |