Rapid fragmentation contributing to the low heat resistance of energetic materials
Heat resistance is a basic and crucial characteristic of energetic materials (EMs), and always accounted in development and application. Compared with the clear origin of the high heat resistance of EMs, the mechanism for the low heat resistance remains still unclear. This work reveals the mechanism...
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| Format: | Article |
| Language: | English |
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KeAi Communications Co. Ltd.
2021-09-01
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| Series: | FirePhysChem |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667134421000158 |
| _version_ | 1797976399069315072 |
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| author | Fanfan Wang Xingyu Huo Liangliang Niu Rujiang Li Chaoyang Zhang |
| author_facet | Fanfan Wang Xingyu Huo Liangliang Niu Rujiang Li Chaoyang Zhang |
| author_sort | Fanfan Wang |
| collection | DOAJ |
| description | Heat resistance is a basic and crucial characteristic of energetic materials (EMs), and always accounted in development and application. Compared with the clear origin of the high heat resistance of EMs, the mechanism for the low heat resistance remains still unclear. This work reveals the mechanism by carrying reactive molecular dynamics simulations on heating six less thermally stable EMs of nitroforms and pentaerythritol tetranitrate (PETN), as well as a more thermally stable EM of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) for comparison. Unexceptionally, all the nitroforms and PETN heated feature fast NO2 partition and further decomposition throng the oxidation of NO2 to form small fragments and final small stable product molecules, with fast heat release; while, the intermolecular reactions and the further clustering govern the initial steps in decomposing TATB. Therein the reactants also exhibit a rapid consumption; however, this fast consumption with clustering does not result in the low heat resistance of TATB. That is, some general indicators representative of thermostability, such as bond dissociation energy and the reactant consumption rate, are insufficient to assess it practically. Thus, the rapid fragmentation originally contributes to the low heat resistance. These insights are expected to present an overall perspective of understanding the thermal stability mechanism of EMs, and set a theoretical base and pave a way for designing EMs with desired heat resistance. |
| first_indexed | 2024-04-11T04:50:15Z |
| format | Article |
| id | doaj.art-b08ccf8de3c54b96aa92cabdb6936950 |
| institution | Directory Open Access Journal |
| issn | 2667-1344 |
| language | English |
| last_indexed | 2024-04-11T04:50:15Z |
| publishDate | 2021-09-01 |
| publisher | KeAi Communications Co. Ltd. |
| record_format | Article |
| series | FirePhysChem |
| spelling | doaj.art-b08ccf8de3c54b96aa92cabdb69369502022-12-27T04:40:32ZengKeAi Communications Co. Ltd.FirePhysChem2667-13442021-09-0113156165Rapid fragmentation contributing to the low heat resistance of energetic materialsFanfan Wang0Xingyu Huo1Liangliang Niu2Rujiang Li3Chaoyang Zhang4College of Environment and Safety Engineering, North University of China, Taiyuan 030051, China; Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P. O. Box 919-311, Mianyang, Sichuan 621999, ChinaCollege of Environment and Safety Engineering, North University of China, Taiyuan 030051, China; Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P. O. Box 919-311, Mianyang, Sichuan 621999, ChinaInstitute of Chemical Materials, China Academy of Engineering Physics (CAEP), P. O. Box 919-311, Mianyang, Sichuan 621999, ChinaCollege of Environment and Safety Engineering, North University of China, Taiyuan 030051, ChinaCorresponding author at: Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P. O. Box 919-311, Mianyang, Sichuan 621999, China.; Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P. O. Box 919-311, Mianyang, Sichuan 621999, China; Beijing Computational Science Research Center, Beijing 100048, China; Corresponding author at: Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P. O. Box 919-311, Mianyang, Sichuan 621999, China.Heat resistance is a basic and crucial characteristic of energetic materials (EMs), and always accounted in development and application. Compared with the clear origin of the high heat resistance of EMs, the mechanism for the low heat resistance remains still unclear. This work reveals the mechanism by carrying reactive molecular dynamics simulations on heating six less thermally stable EMs of nitroforms and pentaerythritol tetranitrate (PETN), as well as a more thermally stable EM of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) for comparison. Unexceptionally, all the nitroforms and PETN heated feature fast NO2 partition and further decomposition throng the oxidation of NO2 to form small fragments and final small stable product molecules, with fast heat release; while, the intermolecular reactions and the further clustering govern the initial steps in decomposing TATB. Therein the reactants also exhibit a rapid consumption; however, this fast consumption with clustering does not result in the low heat resistance of TATB. That is, some general indicators representative of thermostability, such as bond dissociation energy and the reactant consumption rate, are insufficient to assess it practically. Thus, the rapid fragmentation originally contributes to the low heat resistance. These insights are expected to present an overall perspective of understanding the thermal stability mechanism of EMs, and set a theoretical base and pave a way for designing EMs with desired heat resistance.http://www.sciencedirect.com/science/article/pii/S2667134421000158Energetic materialsLow heat resistanceMolecular dynamics simulationsRapid fragmentation |
| spellingShingle | Fanfan Wang Xingyu Huo Liangliang Niu Rujiang Li Chaoyang Zhang Rapid fragmentation contributing to the low heat resistance of energetic materials FirePhysChem Energetic materials Low heat resistance Molecular dynamics simulations Rapid fragmentation |
| title | Rapid fragmentation contributing to the low heat resistance of energetic materials |
| title_full | Rapid fragmentation contributing to the low heat resistance of energetic materials |
| title_fullStr | Rapid fragmentation contributing to the low heat resistance of energetic materials |
| title_full_unstemmed | Rapid fragmentation contributing to the low heat resistance of energetic materials |
| title_short | Rapid fragmentation contributing to the low heat resistance of energetic materials |
| title_sort | rapid fragmentation contributing to the low heat resistance of energetic materials |
| topic | Energetic materials Low heat resistance Molecular dynamics simulations Rapid fragmentation |
| url | http://www.sciencedirect.com/science/article/pii/S2667134421000158 |
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