Novel High-Nitrogen Content Energetic Compounds with High Detonation and Combustion Performance for Use in Plastic Bonded Explosives (PBXs) and Composite Solid Propellants

Abstract

Five novel high-nitrogen content (N>50%) derivatives of tetrazole are introduced in the study reported here. The assessment of various properties of these compounds were performed, which include physicothermal properties (crystal density, condensed phase heat of formation, melting point, enthalpy of fusion and entropy of fusion), detonation performance (velocity and pressure of detonation, detonation temperature and power), sensitivity with respect to external stimuli (impact, shock, friction and electric spark) and combustion performance (specific impulse). The predicted results of these compounds are compared with dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) and octanitro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) as a high performance ionic salt and a neutral explosive, respectively. The novel energetic compounds were found to have higher detonation and combustion performance than either TKX-50 or HMX. The new explosives are therefore good candidates to obtain high detonation and combustion performance in plastic bonded explosives (PBXs) and composite solid propellants, respectively.

Performance of NO2‐rich multifunctionalized C60 derivatives as new high‐energy‐density nanomaterials

“…Therefore, these compounds can be introduced as a new class of high explosives for military use. The detonation performance of NO 2 -rich multifunctionalized C 60 derivatives containing several TNP F I G U R E 6 The relationship between heat of detonation (Q det ) for Equation (22) with NO 2 -rich multifunctionalized C 60 derivatives (NO 2 content increases from MNP to 6TNP) F I G U R E 7 The relationship between detonation velocity (V D ) with NO 2 -rich multifunctionalized C 60 derivatives (NO 2 content increases from MNP to 6TNP) substituents is close to TNB and TNT, but lower than RDX and HMX. While these compounds have the high positive enthalpy of formation and high crystal density, their efficiency as explosives is reduced because the number of moles of gaseous products of detonation per gram of explosive is small (α in Equations 24 and 25).…”

“…[ 71 ] These approaches were successfully applied for the investigation of the crystal density for a variety of high‐energy materials. [ 4–6,10,12,14,19–25 ] …”

“…[71] These approaches were successfully applied for the investigation of the crystal density for a variety of high-energy materials. [4][5][6]10,12,14,[19][20][21][22][23][24][25]…”

“…To calculate the heat of detonation for NO 2 -rich multifunctionalized C 60 derivatives with C a H b N e O d composition, two decomposition pathways presented in Equations (22) and (23) were used. According to the Kamlet-Jacobs equation for molecules in which there is at least enough oxygen to convert hydrogen to H 2 O but no more than is also required to convert carbon to CO 2 , the products of detonation are N 2 (g), CO 2 ( g), C (s), and H 2 O (l), Equation 22, [79] whereas based on the decomposition pathway reported by Keshavarz and Pouretedal for molecules with d < a, N 2 ( g), CO ( g), C (s), and H 2 ( g) are the important detonation products, Equation 23.…”

“…[ 19 ] Keshavarz et al introduced novel high‐nitrogen‐content tetrazole derivatives with desirable properties and high detonation performance using DFT and empirical methods. [ 20–22 ] They reported novel nitrogen‐rich derivatives of tetrazine as high‐performance and safe energetic compounds with the aid of the DFT approach. [ 23,24 ] Also in another investigation, Keshavarz and Abadi used DFT for the study of novel organic compounds containing nitramine groups as high‐energy cyclic nitramines.…”