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A Comparative Study of Structure, Stability and Energetic Performance of 5,5′-Bitetrazole-1,1′-Diolate Based Energetic Ionic Salts: A Future High Energy Density Materials

Abstract

Developing novel energetic materials of high detonation performance and low sensitivity is one of the primary objectives related to explosive research. By employing ab-initio calculations, a series of energetic ionic salts based on 5,5′-bitetrazole-1,1′-diolate (BTO) were thoroughly investigated to understand the structure-property-performance interrelationship. The physicochemical and detonation characteristics of these energetic ionic salts including structural, electronic, vibrational and performance parameters (heat of formation, detonation pressures, and detonation velocities) were discussed in detail. The strong intermolecular hydrogen bonding environment between the BTO2− anion and various cations are mainly responsible for prominent detonation performance and enhanced molecular stability. Such strong intermolecular hydrogen bonds are observed in hydrazine and hydroxylammonium cation compared to other cations. To predict the accurate band gap, electronic band structures of the studied EIS were calculated using HSE06 hybrid functional and are found to be wide band gap insulator with a bandwidth ranging from 4.33-5.05 eV. Careful inspection of various EIS revealed that the hydroxylammonium and hydrazine cations produce the highest density relative to other cations when combined with BTO anion. The detonation characteristics of BTO2− are computed using EXPLO5 code. In particular, HA-BTO and TKX-50 exhibit high detonation pressure (38.85 and 40.23 GPa) and detonation velocities (9.94 and 9.91 km/s), superior to those of traditional nitrogen-rich energetic materials with moderate sensitivities. These results highlight the importance of hydrogen bonding interactions in designing energetic salts for the next-generation explosives, propellants, and pyrotechnics.

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Publication details

The article was accepted on 09 Nov 2018 and first published on 09 Nov 2018


Article type: Paper
DOI: 10.1039/C8CP06635C
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    A Comparative Study of Structure, Stability and Energetic Performance of 5,5′-Bitetrazole-1,1′-Diolate Based Energetic Ionic Salts: A Future High Energy Density Materials

    M. A. B, G. V. Dasharath and V. G, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP06635C

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