A computational study on new oxidizers as replacements for ammonium perchlorate: tetranitroacetimidic acid and tetranitroacetamide

2017 ◽  
Vol 95 (2) ◽  
pp. 199-206 ◽  
Author(s):  
Xueli Zhang ◽  
Xuedong Gong
Keyword(s):  
Ammonium Perchlorate ◽  
Energetic Materials ◽  
Computational Study ◽  
Detonation Properties ◽  
Oxygen Balance ◽  
Bond Dissociation Energies ◽  
Decomposition Products ◽  
Dissociation Energies ◽  
Impact Sensitivities ◽  
Composite Explosives

High energetic materials tetranitroacetimidic acid (TNAA) and tetranitroacetamide (NTNAA) with positive oxygen balance (OB = 30%) are highly potential replacements for ammonium perchlorate (AP). Tautomerization from TNAA to NTNAA is feasible, reflected by the activation energy of 160.2∼170.0 kJ/mol. No transition state appears on the C–NO2 bond breaking, which triggers pyrolysis of two compounds. The C–NO2 bond dissociation energies are 116.1∼167.2 kJ/mol and 120.4∼174.6 kJ/mol for TNAA and NTNAA, respectively. The chemical stabilities of TNAA and NTNAA are higher than that of the insensitive explosive 1,1-diamino-2,2-dinitroethylene. TNAA and NTNAA possess lower impact sensitivities (h50 ≥ 77.51 cm) than AP does. Detonation properties of the composite explosives containing TNAA or NTNAA are comparable with that of the composite explosives containing AP. The acceptable stabilities, highly positive OB, environmentally friendly decomposition products, and the comparable ability to improve detonation performance of composite explosives show that TNAA and NTNAA are potential replacements for AP as an oxidizer used in composite explosives.

scholarly journals Computational Study on Substituteds-Triazine Derivatives as Energetic Materials

2012 ◽  
Vol 9 (2) ◽  
pp. 583-592 ◽  
Author(s):  
Vikas D. Ghule ◽  
S. Radhakrishnan ◽  
Pandurang M. Jadhav ◽  
Surya P. Tewari
Keyword(s):  
Thermal Stability ◽  
Energetic Materials ◽  
Density Functional ◽  
Crystal Packing ◽  
Computational Study ◽  
Heats Of Formation ◽  
Dissociation Energies ◽  
The Density Functional Theory ◽  
Triazine Derivatives ◽  
Derivatives Of

s-Triazine is the essential candidate of many energetic compounds due to its high nitrogen content, enthalpy of formation and thermal stability. The present study explores s-triazine derivatives in which different -NO2, -NH2and -N3substituted azoles are attached to the triazine ring via C-N linkage. The density functional theory is used to predict geometries, heats of formation and other energetic properties. Among the designed compounds, -N3derivatives show very high heats of formation. The densities for designed compounds were predicted by using the crystal packing calculations. Introduction of -NO2group improves density as compared to -NH2and -N3, their order of increasing density can be given as NO2>N3>NH2. Analysis of the bond dissociation energies for C-NO2, C-NH2and C-N3bonds indicates that substitutions of the -N3and -NH2group are favorable for enhancing the thermal stability ofs-triazine derivatives. The nitro and azido derivatives of triazine are found to be promising candidates for the synthetic studies.

scholarly journals 1,2,5-Oxadiazole-1,2,3,4-Tetrazole Based High Energy Materials: Molecule Design and Screen

2020 ◽  
Author(s):  
Xinghui Jin ◽  
Menghui Xiao ◽  
Jianhua Zhou ◽  
Bingcheng Hu
Keyword(s):  
High Energy ◽  
High Energy Density ◽  
Heats Of Formation ◽  
Detonation Properties ◽  
Bond Dissociation Energies ◽  
Energy Materials ◽  
Thermal Stabilities ◽  
High Energy Materials ◽  
Bond Dissociation ◽  
Dissociation Energies

A series of 1,2,5-oxadiazole-1,2,3,4-tetrazole based high energy materials were theoretically designed and investigated. Their heats of formation, detonation properties and thermal stabilities were calculated by isodesmic reactions, Kamlet-Jacobs equations and bond dissociation energies, respectively. The results show that all the designed compounds possess high positive heats of formation and the –N=N–/–N3 substituents were found to be more helpful in improving the heats of formation than other substituents. The change tendency of densities, detonation pressures and detonation velocities were approximately the same to each other which suggests that values of densities were the key parameter to detonation properties rather than other parameters. In view of bond dissociation energies, the –CN/–NH2 substituents will be helpful to improve the thermal stabilities of the designed compounds while the other substituents/bridges will decrease their thermal stabilities to some extent. Take detonation properties and thermal stabilities into consideration, six compounds (C7, D3, D7, F7, G7 and H7) were selected as potential high energy density compounds since they had higher detonation properties and thermal stabilities than those of RDX. Finally, electronic structures (such as distribution of frontier molecular orbitals and electrostatic potentials) of the selected compounds were simulated to give a better understanding of these compounds.

Sign in / Sign up

Export Citation Format

Share Document