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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
