Combination High Energy with Stability: Polynitrogen Explosives N14 and N18

Abstract

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). Calculations reveals that they have a good balance between high energy and stability. Their energy gaps between LUMO and HOMO are all lower than that of TATB, while their impact sensitivity h50% is estimated close to that of RDX. Concerning energy, detonation performance of the N14 (P = 43.6 GPa, D = 10040 m/s, Q = 2214 cal/g) and the N18 (P = 37.4 GPa, D = 9400 m/s, Q = 2114 cal/g) are comparable to CL-20.

Pentaeritritol Tetranitratın Patlama Parametreleri ve Farklı Çözücülerdeki Bazı Yapı Tanımlayıcıları - Hesaplamalı Çalışma

“…In theoretical studies, Monte Carlo is the most commonly used method for calculating the density, which is one of the properties affecting the explosive properties of energetic compounds [41][42][43][44]. First, the possible geometric shape of the explosive molecule is defined and the estimated volume has been calculated 100 times to determine the average volume.…”

“…In the case of 2 atoms that have a covalent bond, the electronegative one will attract strongly the shared electrons. The chemical hardness value of a compound is known to be related to its kinetic stability [83,84] and it is recognized that the harder compounds have higher kinetic stability [44,85,86].…”