- Tytuł:
- Quantum Chemical Study of Aminonitrocyclopentanes as Possible High Energy Density Materials (HEDMs)
- Autorzy:
-
Bai, J.
Chi, W. J.
Li, L. L.
Yan, T.
Wen, X. E.
Li, B. T.
Wu, H. S.
Ma, F. L. - Powiązania:
- https://bibliotekanauki.pl/articles/358101.pdf
- Data publikacji:
- 2013
- Wydawca:
- Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
- Tematy:
-
cyclopentane derivatives
high energy density materials
impact sensitivity
quantum chemistry
DFT
available free space - Opis:
- Nitro and amine groups were introduced into the cyclopentane skeleton, and the heats of formation, detonation performance, bond dissociation energies, and impact sensitivity for these aminonitrocyclopentanes were calculated in detail at the B3LYP/6-311G** level. The results show that all of the derivatives have negative heats of formation, which are influenced by the position of the substituent groups. Their stabilities were estimated and analyzed according to their bond dissociation energies and calculated characteristic H50 values. Most of the compounds were found to have a lower impact sensitivity than HMX. Furthermore, the detonation velocities and detonation pressures were predicted via the Kamlet-Jacobs equation. Of all these aminonitrocyclopentanes, E has the best detonation properties (ρ = 2.05 g/cm3, D = 9.11 m/s, P = 39.62 GPa) and can be considered as a candidate high energy density material.
- Źródło:
-
Central European Journal of Energetic Materials; 2013, 10, 4; 467-480
1733-7178 - Pojawia się w:
- Central European Journal of Energetic Materials
- Dostawca treści:
- Biblioteka Nauki
Artykuł