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

Simple item page
dc.creatorAnsbert, Clemence
dc.creatorPogrebnoi, Alexander M.
dc.creatorPogrebnaya, Tatiana P.
dc.date2020-12-10T07:43:46Z
dc.date2020-12-10T07:43:46Z
dc.date2020-10-19
dc.date.accessioned2022-10-25T09:24:48Z
dc.date.available2022-10-25T09:24:48Z
dc.descriptionThis research article published by Springer Nature Switzerland AG., 2020
dc.descriptionHigh 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.
dc.formatapplication/pdf
dc.identifierhttps://doi.org/10.1007/s42452-020-03670-6
dc.identifierhttps://dspace.nm-aist.ac.tz/handle/20.500.12479/1047
dc.identifier.urihttp://hdl.handle.net/123456789/95778
dc.languageen
dc.publisherSpringer Nature Switzerland AG.
dc.subjectHigh energy density materials
dc.subjectFluorinated bis(trinitromethyl) azo triazoles
dc.subjectThermodynamic and energetic properties
dc.titleHigh energy density materials based on fluorinated bridged trinitromethyl azo triazole derivatives: a quantum chemical study of thermodynamic and energetic properties
dc.typeArticle

Files

Collections

Research Articles [MEWES]