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- E-ISSN 2288-8985
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Predictive analysis on explosive performance of methylnitroimidzole derivatives
Analytical Science and Technology / Analytical Science and Technology, (P)1225-0163; (E)2288-8985
2015, v.28 no.5, pp.347-352
https://doi.org/10.5806/AST.2015.28.5.347
(2015). Predictive analysis on explosive performance of methylnitroimidzole derivatives. Analytical Science and Technology, 28(5), 347-352, https://doi.org/10.5806/AST.2015.28.5.347
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Abstract
Chemical properties such as heat of formation and density of methylnitroimidazole derivatives were predicted and analyzed by using density functional theory (DFT). Successive addition of energetic nitro groups into an imidazole ring increases both the heat of formation and the density. Using the chemical property values computed by DFT, explosive performance was analyzed with the Cheetah program, and compared with those of TNT, RDX, and HMX, which are currently used widely in military systems. When both C-J pressure and detonation velocity were used as explosive performance, methyldinitroimidazole derivatives show better performance than TNT, while methyltrinitroimidzole is almost close to RDX. Since methylnitroimidazole derivatives have a good merit, i.e. low melting point for melt loading, they are forecasted to be used widely in various military and civilian application.
- keywords
- Explosive performance, methylnitroimidazole, Heat of formation, Density
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