CarNit4 – A new polymeric energetic material based on poly(1,5-tetrazolediyl)

Bondarchuk, S. V. (2020) CarNit4 – A new polymeric energetic material based on poly(1,5-tetrazolediyl). Polymer, 186. pp. 1-8.

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Abstract

In this paper, a theoretical design and characterization of a novel nitrogen-rich polymeric material (CarNit4) based on 1,5-tetrazolediyl unit was performed using density functional theory. The theoretical analysis includes crystal structure prediction, estimation of dynamical and mechanical stability of the monoclinic (space group P21) crystal, topological analysis of electron density, band structure and spectral (IR, Raman, UV, NMR) characterization as well as detonation and propulsive properties calculation. The modeling of both the crystalline and amorphous phases reveals high enthalpies of formation and densities. Detonation and propulsive properties of CarNit4 as a single explosive are close to that of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). However, mixing of CarNit4 with oxidants (gaseous O2) improves sharply the propulsive properties which become much higher than that of RDX. The same effect on detonation velocity and pressure is expected for formulations of CarNit4 with various positive oxygen balance explosives. Decomposition of CarNit4 in the presence of O2 demonstrates the highest propulsive parameters under oxidation to carbon monoxide rather than carbon dioxide.

Item Type: Article
Uncontrolled Keywords: nitrogen-rich heterocycles ; energetic polymers ; dft calculations
Subjects: Хімічні науки
Divisions: Навчально-науковий інститут природничих та аграрних наук
Depositing User: Наукова Бібліотека
Date Deposited: 04 Mar 2021 08:39
Last Modified: 04 Mar 2021 08:39
URI: http://eprints.cdu.edu.ua/id/eprint/4323

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