Theoretical Studies on the New High-Nitrogen Explosives N14 and N18

Abstract

The power of a compound is enhanced by the direct connection of nitrogen atoms, and its stability can be improved through conjugated structure. So novel high energy density materials N14 (1,6-dihydro-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecazapyrene) and N18 (1,2,2a,3,4,4a,5,6,6a,7,8,8a,9,10,10a,11,12a-octadecazacoronene) were designed, and their structures, detonation performance, and stabilities were calculated employing density functional theory (DFT). The detonation performance includes detonation pressure (P), detonation velocity (D), and heat of detonation (Q). Furthermore, the stability involves frontier molecular orbitals and impact sensitivity. Calculations reveal that they have an excellent power, detonation performance of N14 (P = 43.6 GPa, D = 10040 m s -1 , Q = 2214 cal g -1 ) and N18 (P = 37.4 GPa, D = 9400 m s -1 , Q = 2114 cal g -1 ) are comparable to CL-20. Besides, their impact sensitivities are slightly better than CL-20, therefore they are promising candidates in energetic materials.

Density functional study on highly energetic organic azides with empirical formula Cn(N3)m

“…In recent decades, nitrogen-rich molecules have drawn considerable attention due to their fundamental understanding and possible application as high energy density material (HEDM) [4,5]. Polynitrogen molecules are formed by a combination of lower-order bonds and while decaying release an enormous amount of energy in an environmentally safe way by releasing N 2 .…”

“…4 ). The structure shows D 2h symmetry in which nitrogen (N) atoms are bonded to carbon (C) atoms symmetrically with a bond distance of 1.39 Å and bond angle NCC of 116.7 .…”

Proton Transfer in Nitromethane–Ammonia Clusters under VUV Single-Photon Ionization Explored by Infrared Spectroscopy and Theoretical Calculations

“…Because CH 3 NO 2 is prototypical for nitrohydrocarbon-based (RNO 2 ) energetic materials covering propellants, a fundamentally and microscopically understanding of its ion–molecular reaction is crucial for investigating chemical properties, which can help researchers achieve detailed chemical insights into the elementary chemical reactions of the simplest reactants. Nitrogen-rich energetic compounds have been crucial for the explosives for decades. − In general, the cations, radicals, and molecules were combined in explosive reactions . Thus, we want to fundamentally investigate the ion–molecular reaction of CH 3 NO 2 and NH 3 .…”