High energy density materials based on fluorinated bridged trinitromethyl azo triazole derivatives: a quantum chemical study of thermodynamic and energetic properties

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dc.contributor.authorAnsbert, Clemence
dc.contributor.authorPogrebnoi, Alexander M.
dc.contributor.authorPogrebnaya, Tatiana P.
dc.date.accessioned2020-12-10T07:43:46Z
dc.date.available2020-12-10T07:43:46Z
dc.date.issued2020-10-19
dc.descriptionSDG 9: Industry, Innovation and Infrastructure, SDG 12: Responsible Consumption and Production, SDG 13: Climate Action.en_US
dc.description.abstractHigh energy density materials (HEDM) have gained extensive attention due to their energetic properties and safety issues. Nitro and fluoro groups, among others, have become viable substituents on the triazole framework because of their particular contribution to detonation properties and moderate sensitivity. In this study, Density Function Theory (DFT) approach was employed to design fluorinated bis(trinitromethyl) azo triazoles. The molecular structures, thermodynamic properties of gaseous species (e.g., enthalpies of detonation and enthalpies of formation) and energetic properties of solid materials (detonation heat Q, pressure PD and velocity VD) have been investigated. The best characteristics attained for the designed azo fluorinated solid compounds are as follows: Q 1650ā€“1690 cal gāˆ’1, PD 44ā€“46 GPa and VD 9.8 km sāˆ’1. These characteristics are superior to those of conventional explosives, indicating that fluorinated bis(trinitromethyl) azo triazoles are promising HEDM.en_US
dc.identifier.urihttps://doi.org/10.1007/s42452-020-03670-6
dc.identifier.urihttps://dspace.nm-aist.ac.tz/handle/20.500.12479/1047
dc.language.isoenen_US
dc.publisherSpringer Nature Switzerland AG.en_US
dc.subjectHigh energy density materialsen_US
dc.subjectFluorinated bis(trinitromethyl) azo triazolesen_US
dc.subjectThermodynamic and energetic propertiesen_US
dc.titleHigh energy density materials based on fluorinated bridged trinitromethyl azo triazole derivatives: a quantum chemical study of thermodynamic and energetic propertiesen_US
dc.typeArticleen_US

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