- Tytuł:
- Detonation Performance of Oxygen-rich Trinitromethylsubstituted Pyrazoles: an in-silico Investigation
- Autorzy:
-
Naithani, N.
George, B. K. - Powiązania:
- https://bibliotekanauki.pl/articles/358132.pdf
- Data publikacji:
- 2018
- Wydawca:
- Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
- Tematy:
-
nitropyrazole
aminonitropyrazoles
detonation velocity
detonation pressure
density functional theory
high energy molecules - Opis:
- A new class of high energy molecules was designed and their detonation properties were evaluated using thermo-chemical parameters obtained from quantum chemical calculations at B3LYP/6-31G(d,p) level. The designed molecules exhibited high density, positive oxygen balance and excellent detonation properties. The impact sensitivity of these molecules, in terms of H50 values, was also evaluated from structural correlations. Among these, 3,4,5-tris(trinitromethyl)1H-pyrazol-1-amine (N13) showed the highest detonation pressure (40.67 GPa) and highest detonation velocity (9.17 km/s), though it exhibited high impact sensitive (H50 = 15 cm). Interestingly, 4,5-dinitro-3-(trinitromethyl)-1H-pyrazol-1-amine (N01) (detonation pressure 39.69 GPa; detonation velocity 9.23 km/s) was found to be an ideal high energy molecule with a near zero oxygen balance. The H50 value of N01 was predicted to be 64 cm, which is higher in magnitude, indicating a lower sensitivity than that of the conventionally used RDX (H50 = 26 cm).
- Źródło:
-
Central European Journal of Energetic Materials; 2018, 15, 4; 537-533
1733-7178 - Pojawia się w:
- Central European Journal of Energetic Materials
- Dostawca treści:
- Biblioteka Nauki
Artykuł