Monitoring the Micro-Structural Evolution Mechanism of Next-Generation Ultra-High-Energy All-Nitrogen Materials : A Molecular Dynamic Study
Micro-structural evolution mechanisms of next-generation ultra-high-energy all-nitrogen materials under the extreme conditions of high temperature coupled with high pressure were revealed by state-of-the-art ab initio molecular dynamics studies based on highest-nitrogen-content energetic material 2,...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 39(2023), 20 vom: 23. Mai, Seite 7221-7230 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2023
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Micro-structural evolution mechanisms of next-generation ultra-high-energy all-nitrogen materials under the extreme conditions of high temperature coupled with high pressure were revealed by state-of-the-art ab initio molecular dynamics studies based on highest-nitrogen-content energetic material 2,2'-azobis(5-azidotetrazole). The results indicate that there are three primary initial uni-molecular decomposition pathways, namely, tetrazole ring opening, azido group elimination, and the breaking of the N-N bond between the azo group and azidotetrazole. In complicated global decomposition reactions, there exists the formation of nitrogen-rich clusters and all-nitrogen species. Lowering the temperature or increasing the pressure is conducive to increasing the N content in the nitrogen-rich cluster and widening the time distribution for the cluster. Abundant all-nitrogen species N4, N5, N6, N7, N8, N9, N10, and N13 were formed, and their detailed evolutionary process and construction mechanisms were enunciated. We innovatively constructed a series of next-generation ultra-high-energy all-nitrogen materials, which are expected to realize the controllable construction of next-generation ultra-high-energy all-nitrogen materials under extreme conditions |
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| Beschreibung: | Date Completed 23.05.2023 Date Revised 23.05.2023 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1520-5827 |
| DOI: | 10.1021/acs.langmuir.3c00928 |