Looking for high energy density compounds applicable for propellant among the derivatives of DPO with -N3, -ONO2, and -NNO2 groups
Copyright © 2010 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 32(2011), 5 vom: 15. Apr., Seite 943-52 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2011
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article 2,5-dipicryl-1,3,4-oxadiazole Aniline Compounds Azides Nitrates Nitrobenzenes Oxadiazoles Trinitrobenzenes nitramine GJ18911991 |
| Zusammenfassung: | Copyright © 2010 Wiley Periodicals, Inc. The derivatives of DPO (2,5-dipicryl-1,3,4-oxadiazole) are optimized to obtain their molecular geometries and electronic structures at the DFT-B3LYP/6-31G* level. The bond length is focused to primarily predict thermal stability and the pyrolysis mechanism of the title compounds. Detonation properties are evaluated using the modified Kamlet-Jacobs equations based on the calculated densities and heats of formation. It is found that there are good linear relationships between density, detonation velocity, detonation pressure, and the number of azido, nitrate, and nitramine groups. According to the largest exothermic principle, the relative specific impulse is investigated by calculating the enthalpy of combustion (ΔH(comb)) and the total heat capacity (C(p,gases)). It is found that the introduction of -N(3), -ONO(2), and -NNO(2) groups could increase the specific impulses and II-4, II-5, and III-5 are potential candidates for High Energy Density Materials (HEDMs). The effect of the azido, nitrate, and nitramine groups on the structure and the properties is discussed |
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| Beschreibung: | Date Completed 15.06.2011 Date Revised 15.11.2012 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21679 |