• Analytical Science and Technology
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• v.28 no.6
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• pp.430-435
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• 2015

Two-dimensional analysis between the explosive performance and the impact sensitivity for methylnitroimidazole derivatives was performed to understand where these new energetic molecules could be utilized. The explosive performance was analyzed with the Cheetah program, while the impact sensitivity was predicted using neural network analysis. Successive nitration of methylimidazole made the molecule more sensitive, but methyltrinitroimidzole appeared to have a relatively good safety characteristic. We recently developed a novel method to analyze the potential usage of new energetic molecules using a two-dimensional chart, where the explosive performance and the impact sensitivity were located on the X-axis and Y-axis, respectively. An analysis of a two-dimensional plot between the performance and the sensitivity indicated that methyldinitroimidazole would be useful for insensitive explosive formulations, while methyltrinitroimidazole was forecasted for use as an ingredient for high explosive formulations.

• Analytical Science and Technology
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• v.28 no.5
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• pp.347-352
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• 2015

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.