Synthesis, characterization and properties of nitrogen-rich compounds based on cyanuric acid: a promising design in the development of new energetic materials

2016 ◽  
Vol 4 (13) ◽  
pp. 4971-4981 ◽  
Author(s):  
Qiangqiang Liu ◽  
Bo Jin ◽  
Rufang Peng ◽  
Zhicheng Guo ◽  
Jun Zhao ◽  
...  
Keyword(s):  
Energetic Materials ◽  
Cyanuric Acid ◽  
Detonation Properties

A family of nitrogen-rich compounds based on CA anion were synthesized and investigated. Most salts exhibit good detonation properties and BAM fall hammer tests show that these compounds are very insensitive to impact.

Density functional study of guanidine-azole salts as energetic materials

2018 ◽  
Vol 96 (10) ◽  
pp. 949-956 ◽  
Author(s):  
Si-Yu Xu ◽  
Zhou-Yu Meng ◽  
Feng-Qi Zhao ◽  
Xue-Hai Ju
Keyword(s):  
Energetic Materials ◽  
Density Functional ◽  
Dft Method ◽  
Impact Sensitivity ◽  
Detonation Performance ◽  
Functional Study ◽  
Detonation Properties ◽  
Geometrical Structures ◽  
Counter Ions ◽  
The Density Functional Theory

A series of guanidine cations and azole anions were designed for use as energetic salts. Their geometrical structures were optimized by the density functional theory (DFT) method. The counter ions were matched by the similar magnitude of the electron affinity (EA) of the cation and the ionization potential (IP) of the anion. The densities, heats of formation, detonation parameters, and impact sensitivity were predicted. The incorporation of guanidine cations and diazole anions are favorable to form thermal stable salts except cation A1. The diaminoguanidine cation has greater impact on the density and detonation properties of the salts than the triaminoguanidine cation. 2-Amino-3-nitroamino-4,5-nitro-dinitropyrazole is the best anion for advancing the detonation performance among all the anions. Incorporating the C=O bond into the guanidine cations enhances the density and detonation performance of the guanidine-azole salts. The salts containing III1–III4 anion have better detonation properties than HMX, indicating that these salts are potential energetic compounds. Compared with RDX or HMX, some salts with diaminoguanidine cation display lower impact sensitivity.

Synthesis and Characteristics of Energetic Materials Based on 1,2-Dinitroguanidine

2014 ◽  
Vol 67 (7) ◽  
pp. 1037 ◽  
Author(s):  
Bingcheng Hu ◽  
Xinghui Jin ◽  
Huanqing Jia ◽  
Zuliang Liu ◽  
Chunxu Lv
Keyword(s):  
Mass Spectrometry ◽  
Energetic Materials ◽  
Chemical Properties ◽  
Detonation Properties ◽  
Physical And Chemical Properties ◽  
Scanning Calorimetry ◽  
Energetic Salts ◽  
Thermal Kinetic Parameters ◽  
Physical And Chemical ◽  
And Chemical Properties

A series of energetic salts based on 1,2-dinitroguanidine were successfully synthesised and fully characterised using 1H NMR, 13C NMR, and IR spectroscopy, mass spectrometry, elemental analysis, and differential scanning calorimetry. The results show that all the salts possess higher detonation properties (detonation pressures and velocities ranging from 24.8 to 30.3 GPa and 7665 to 8422 m s–1, respectively) than those of trinitrotolouene (TNT, 2,4,6-trinitromethylbenzene). The thermal stability and thermal kinetic parameters were also investigated to give a better understanding of the physical and chemical properties of these energetic salts.

Facile and selective polynitrations at the 4-pyrazolyl dual backbone: straightforward access to a series of high-density energetic materials

2019 ◽  
Vol 43 (3) ◽  
pp. 1305-1312 ◽  
Author(s):  
Kostiantyn V. Domasevitch ◽  
Ivan Gospodinov ◽  
Harald Krautscheid ◽  
Thomas M. Klapötke ◽  
Jörg Stierstorfer
Keyword(s):  
Energetic Materials ◽  
High Density ◽  
Detonation Properties ◽  
High Explosives

Progressive nitro functionalization of 4,4′-bipyrazole yields insensitive and stable high explosives with excellent densities and detonation properties.

Synthesis and properties of salts derived from C4N182−, C4N18H3− and C4N18H3− anions

2020 ◽  
Vol 8 (47) ◽  
pp. 25035-25039
Author(s):  
Zhen Dong ◽  
Zhiwen Ye
Keyword(s):  
Nitrogen Content ◽  
Energetic Materials ◽  
Decomposition Temperature ◽  
Detonation Properties ◽  
High Nitrogen Content ◽  
High Nitrogen

Three types of energetic materials with high nitrogen content, high decomposition temperature and good detonation properties were obtained.

Molecular design of N–NO2substituted cycloalkanes derivatives Cm(N–NO2)mfor energetic materials with high detonation performance and low impact sensitivity

RSC Advances ◽  
2015 ◽  
Vol 5 (48) ◽  
pp. 38048-38055 ◽  
Author(s):  
Yan-Yan Guo ◽  
Wei-Jie Chi ◽  
Ze-Sheng Li ◽  
Quan-Song Li
Keyword(s):  
Energetic Materials ◽  
Molecular Design ◽  
Impact Sensitivity ◽  
Detonation Performance ◽  
Detonation Properties

Cycloalkane derivatives Cm(N–NO2)mexhibit notable detonation properties and remarkable stability for potential energetic materials.

scholarly journals Theoretical Research on Cage-like Oxadiazole-based Energetic Compounds and Its Derivatives

2021 ◽  
Author(s):  
Yan Huang ◽  
Le-Wu Zhan ◽  
Qian Zhang ◽  
Jing Hou ◽  
Bindong Li
Keyword(s):  
Energetic Materials ◽  
Function Theory ◽  
Density Function Theory ◽  
Fukui Function ◽  
Theoretical Research ◽  
Lower Sensitivity ◽  
Detonation Properties ◽  
Energetic Compounds ◽  
Molecular Stability ◽  
Hess’S Law

Abstract In this manuscript, we reported the design and prediction of two oxadiazole-based cage-like molecules and their derivatives using density function theory (DFT). The heats formation and detonation properties were calculated using Hess’s law and Kamlet-Jacobs equations with B3PW91 method. The molecular stability and geometry were analyzed using M06-2X method and molecular crystal structures were predicted based on Monte Carlo simulation, while chemical reactive sites were judged using PBE0 method based on Fukui function. The theoretical calculation result proved that the designed molecules exhibit ideal symmetric cage-like geometry and show superior physicochemical and detonation properties. Compared with traditional energetic materials, the designed molecules display more positive solid heats formation and lower sensitivity. The designed molecules could be considered as promising HEDM candidates with potential synthesis and application value.

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.

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