High energy density materials based on fluorinated bridged trinitromethyl azo triazole derivatives: a quantum chemical s
- PDF / 2,523,689 Bytes
- 13 Pages / 595.276 x 790.866 pts Page_size
- 57 Downloads / 170 Views
High energy density materials based on fluorinated bridged trinitromethyl azo triazole derivatives: a quantum chemical study of thermodynamic and energetic properties Clemence Ansbert1,2 · Alexander Pogrebnoi1 · Tatiana Pogrebnaya1 Received: 26 June 2020 / Accepted: 12 October 2020 © Springer Nature Switzerland AG 2020
Abstract High 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 1650–1690 cal g−1, PD 44–46 GPa and VD 9.8 km s−1. These characteristics are superior to those of conventional explosives, indicating that fluorinated bis(trinitromethyl) azo triazoles are promising HEDM. Keywords High energy density materials · Fluorinated bis(trinitromethyl) azo triazoles · DFT · Thermodynamic and energetic properties
1 Introduction Modified highly nitrated organic compounds are emerging alternatives to traditional explosives [1]. A contemporary tactic to the field of energetic materials is to substitute some explosives with energetic groups containing materials [2–4]. These compounds contain a high proportion of energetic groups relative to traditional high energy density materials (HEDM) [5–12]; and burn more cleanly producing less soot, less carbon monoxide and the primary product of explosion is a gas (usually CO, CO2, HF, N2 and F2) [13]. In recent years, HEDM have attracted
widespread attention owing to relatively high efficiency, environmental friendliness and excellent performance [5, 14]. Various designs of HEDM have been based on the introduction of explosophoric groups (nitro, azido and azo) and active moieties such as C(NO2)2F and C(NO2)3 to a nitrogen-containing framework [11, 15, 16]. These are the oxygen-rich groups that provide balance for intermolecular combustion leading to facilitated detonation reaction and enhanced energetic performance [9, 17, 18]. The desired properties such as elevated heat of detonation, detonation pressure and velocity, density of the material, and moderate sensitivity can be achieved by
Electronic supplementary material The online version of this article (https://doi.org/10.1007/s42452-020-03670-6) contains supplementary material, which is available to authorized users. * Clemence Ansbert, ansbertc@nm‑aist.ac.tz; Alexander Pogrebnoi, alexander.pogrebnoi@nm‑aist.ac.tz; Tatiana Pogrebnaya, tatiana.pogrebnaya@nm‑aist.ac.tz | 1Department of Materials
Data Loading...
