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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 6
BKCSDE 33(6)
June 20, 2012 

Theoretical Studies on Nitramine Explosives with -NH2 and -F Groups
Guo Zheng Zhao, Ming Lu*
RDX, HMX, Density functional theory (DFT), Thermodynamic properties, Detonation performances
The nitramine explosives with -NH2 and -F groups were optimized to obtain their molecular geometries and electronic structures at DFT–B3LYP/6-31+G(d) level. The theoretical molecular density (ρ), heat of formation (HOF), detonation velocity (D) and detonation pressure (P), estimated using Kamlet-Jacobs equations, showed that the detonation properties of these compounds were excellent. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties were evaluated, which were respectively related with the temperature. The simulation results reveal that 1,3,5,7-tetranitro-1,3,5,7-tetrazocan-2- amine (molecule B1) performs similarly to the famous explosive HMX, and 2-fluoro-1,3,5-trinitro-1,3,5- triazinane (molecule C1) and 2-fluoro-1,3,5,7-tetranitro-1,3,5,7-tetrazocane (molecule D1) outperform HMX. According to the quantitative standard of energetics and stability as an HEDC (high energy density compound), molecules C1 and D1 essentially satisfy this requirement. These results provide basic information for molecular design of novel high energetic density compounds.
1913 - 1918
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