Molecular Design and Performance Study of Isofurazano Carriers for Melt-castable Explosives

doi:10.3969/j.issn.1000-1093.2018.01.005

Abstract

Abstract: Seven isofurazano energetic compounds were designed by taking new carriers for melt-castable explosives as research target and isofurazan as basic structural unit. The density functional theory is used to study the geometric configuration, density, enthalpy of formation, detonation properties, bond dissociation energy, electrostatic potential and impact sensitivity of isofurazano energetic derivatives at multiple basis set levels, respectively. Melting points of designed compounds are predicted based on group contribution theory. Results show that the density distributions of seven designed compounds are 1.807- 1.939 g/cm³, the detonation velocity is in the range of 8.4-9.7 km/s, the melting point is 61-118 ℃, and the impact sensitivity is in the range of 13-54 cm. Except for the nitrate derivative, the weakest bond dissociation energies of other compounds are 240-250 kJ/mol. According to the theoretically calculated results, two kinds of potential high-energy isofurazano carriers for melt-castable explosives are selected: 2,2'-dinitroazodiisofuzazan and 3,5-dinitrofurazanisofuroxan. Melting points and characteristic drop heights of two selected compounds are 80 ℃ and 118 ℃, 20 cm and 23 cm, respectively, and their energy levels approach to that of 3,4-dinitrofurazanfuroxan. Key

Key words: isofurazan, moleculardesign, performanceprediction, meltingpoint, carrierformelt-castableexplosive

CLC Number:

TQ560.1

DULI Xiao-song, LIU Yu-cun, CHENG Gui-min, JING Su-ming, LUO Jin, WANG Meng-xia. Molecular Design and Performance Study of Isofurazano Carriers for Melt-castable Explosives[J]. Acta Armamentarii, 2018, 39(1): 46-56.

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第1期2018 年1月兵工学报ACTA
ARMAMENTARIIVol.39No.1Jan.2018