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Polynitro-acetone, dimethyl ether, and dimethylamine: a series of potential green and powerful oxidants for propellants.
- Source :
-
Journal of Molecular Modeling . Dec2020, Vol. 26 Issue 12, p1-10. 10p. - Publication Year :
- 2020
-
Abstract
- With the purpose of searching novel, green and energetic oxidants, polynitro-acetone, polynitro-dimethyl ether, and polynitro-dimethylamine are designed as potential powerful oxidants and energetic materials in this work. Their optimized molecular geometries and electronic structures are calculated using density functional theory at m062x/6-311G++(d,p) level. Based on these results, heat of formation (HOF), detonation energy (Q), detonation velocity (D), and detonation pressure (P) are further evaluated. It is found that the oxygen-rich and chlorine-free compounds with 5 to 6 NO2 groups in molecule can be used as the potential energetic oxidants with high oxygen balance, while those with 3 to 4 NO2 groups are suitable for high-density energetic materials. Furthermore, stability correlations of all the compounds are established according to calculated bond order, natural bond orbital (NBO), bond dissociation enthalpies (BDE), and energy gaps (ΔELUMO–HOMO). Finally, burning rate is also calculated to show their potential application as oxidants in propellants. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 16102940
- Volume :
- 26
- Issue :
- 12
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Modeling
- Publication Type :
- Academic Journal
- Accession number :
- 147718623
- Full Text :
- https://doi.org/10.1007/s00894-020-04613-z