Theoretical study on new high energetic density compounds with high power and specific impulse
In order to screen novel high energetic density compounds with high power and specific impulse, eight compounds containing an aza-cage or fused ring structure were designed. The B3PW91/6–31G(d,p) theoretical method was used to optimize their structures. Their power, specific impulse, impact sensitiv...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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KeAi Communications Co. Ltd.
2021-06-01
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| Series: | FirePhysChem |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667134421000201 |
| _version_ | 1828086072127520768 |
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| author | Peng Lian Chao Kang Yao-Xuan Zhang Song Chen Wei-Peng Lai |
| author_facet | Peng Lian Chao Kang Yao-Xuan Zhang Song Chen Wei-Peng Lai |
| author_sort | Peng Lian |
| collection | DOAJ |
| description | In order to screen novel high energetic density compounds with high power and specific impulse, eight compounds containing an aza-cage or fused ring structure were designed. The B3PW91/6–31G(d,p) theoretical method was used to optimize their structures. Their power, specific impulse, impact sensitivity and the other detonation performance were predicted, and compared with that of HMX and CL-20. The results showed that the explosive powers and the specific impulses of all eight compounds were over 150 and 2.60 N s g−1, respectively, and higher than that of HMX and CL-20. Especially, the compd-1 and compd-4 compounds have excellent comprehensive performance. |
| first_indexed | 2024-04-11T04:50:05Z |
| format | Article |
| id | doaj.art-882687526cac4c1a8d797d4fe6c9805c |
| institution | Directory Open Access Journal |
| issn | 2667-1344 |
| language | English |
| last_indexed | 2024-04-11T04:50:05Z |
| publishDate | 2021-06-01 |
| publisher | KeAi Communications Co. Ltd. |
| record_format | Article |
| series | FirePhysChem |
| spelling | doaj.art-882687526cac4c1a8d797d4fe6c9805c2022-12-27T04:40:35ZengKeAi Communications Co. Ltd.FirePhysChem2667-13442021-06-0112103108Theoretical study on new high energetic density compounds with high power and specific impulsePeng Lian0Chao Kang1Yao-Xuan Zhang2Song Chen3Wei-Peng Lai4Xi'an Modern Chemistry Research Institute, Xi'an 710065, ChinaXi'an Modern Chemistry Research Institute, Xi'an 710065, ChinaXi'an Modern Chemistry Research Institute, Xi'an 710065, ChinaXi'an Modern Chemistry Research Institute, Xi'an 710065, ChinaCorresponding author.; Xi'an Modern Chemistry Research Institute, Xi'an 710065, ChinaIn order to screen novel high energetic density compounds with high power and specific impulse, eight compounds containing an aza-cage or fused ring structure were designed. The B3PW91/6–31G(d,p) theoretical method was used to optimize their structures. Their power, specific impulse, impact sensitivity and the other detonation performance were predicted, and compared with that of HMX and CL-20. The results showed that the explosive powers and the specific impulses of all eight compounds were over 150 and 2.60 N s g−1, respectively, and higher than that of HMX and CL-20. Especially, the compd-1 and compd-4 compounds have excellent comprehensive performance.http://www.sciencedirect.com/science/article/pii/S2667134421000201High energetic density compoundsDesignExplosive powerSpecific impulseTheoretical study |
| spellingShingle | Peng Lian Chao Kang Yao-Xuan Zhang Song Chen Wei-Peng Lai Theoretical study on new high energetic density compounds with high power and specific impulse FirePhysChem High energetic density compounds Design Explosive power Specific impulse Theoretical study |
| title | Theoretical study on new high energetic density compounds with high power and specific impulse |
| title_full | Theoretical study on new high energetic density compounds with high power and specific impulse |
| title_fullStr | Theoretical study on new high energetic density compounds with high power and specific impulse |
| title_full_unstemmed | Theoretical study on new high energetic density compounds with high power and specific impulse |
| title_short | Theoretical study on new high energetic density compounds with high power and specific impulse |
| title_sort | theoretical study on new high energetic density compounds with high power and specific impulse |
| topic | High energetic density compounds Design Explosive power Specific impulse Theoretical study |
| url | http://www.sciencedirect.com/science/article/pii/S2667134421000201 |
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