A study of N-trinitroethyl-substituted aminofurazans: high detonation performance energetic compounds with good oxygen balance

2015 ◽  
Vol 3 (15) ◽  
pp. 8156-8164 ◽  
Author(s):  
Qiong Yu ◽  
Zhixin Wang ◽  
Bo Wu ◽  
Hongwei Yang ◽  
Xuehai Ju ◽  
...  
Keyword(s):  
Detonation Performance ◽  
Detonation Properties ◽  
Oxygen Balance ◽  
Energetic Compounds

An N-nitrated trinitroethylamino azofurazan derivative possesses an oxygen balance of zero and exhibits outstanding detonation properties (D, 9486 m s−1; P, 40.8 GPa).

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.

scholarly journals Theoretical studies of novel high energy density materials based on oxadiazoles

2021 ◽  
Author(s):  
Wenxin Xia ◽  
Renfa Zhang ◽  
Xiaosong Xu ◽  
Congming Ma ◽  
Peng Ma ◽  
...  
Keyword(s):  
Density Functional ◽  
High Energy ◽  
Heat Of Formation ◽  
High Energy Density ◽  
Detonation Properties ◽  
Detonation Pressure ◽  
Energetic Compounds ◽  
Functional Theory ◽  
High Energy Density Materials ◽  
Thermal Stability Of

Abstract In this study, 32 energetic compounds were designed using oxadiazoles (1,2,5-oxadiazole, 1,3,4-oxadiazole) as the parent by inserting different groups as well as changing the bridge between the parent. These compounds had high-density and excellent detonation properties. The electrostatic potentials of the designed compounds were analyzed using density functional theory (DFT). The structure, heat of formation (HOF), density, detonation performances (detonation pressure P , detonation velocity D , detonation heat Q ), and thermal stability of each compound were systematically studied based on molecular dynamics. The results showed that the -N 3 group has the greatest improvement in HOF. For the detonation performances, the directly linked, -N=N-, -NH-NH- were beneficial when used as a bridge between 1,2,5-oxadiazole and 1,3,4-oxadiazole, and it can also be found that bridge changing had little effect on the trend of detonation performance, while energetic groups changing influenced differently. The designed compounds (except for A2 , B2 , B4 ) all had higher detonation properties than TNT, A6 ( D = 9.41 km s -1 , P = 41.86 GPa, Q = 1572.251 cal g -1 ) was the highest, followed D6 had poorer performance ( D = 8.96 km s -1 , P = 37.46 GPa, Q = 1354.51 cal g -1 ).

Versatile functionalization of 3,5-diamino-4-nitropyrazole for promising insensitive energetic compounds

2019 ◽  
Vol 48 (38) ◽  
pp. 14490-14496 ◽  
Author(s):  
Yongxing Tang ◽  
Jinchao Ma ◽  
Gregory H. Imler ◽  
Damon A. Parrish ◽  
Jean'ne M. Shreeve
Keyword(s):  
Thermal Stability ◽  
High Thermal Stability ◽  
Detonation Performance ◽  
Energetic Compounds

Energetic derivatives based on 3,5-diamino-4-nitropyrazole via diversified functionalization strategies show high thermal stability and good detonation performance.

Copper-based energetic MOFs with 3-nitro-1H-1,2,4-triazole: solvent-dependent syntheses, structures and energetic performances

2016 ◽  
Vol 45 (43) ◽  
pp. 17304-17311 ◽  
Author(s):  
Xiaoni Qu ◽  
Lianjie Zhai ◽  
Bozhou Wang ◽  
Qing Wei ◽  
Gang Xie ◽  
...  
Keyword(s):  
Detonation Properties ◽  
Energetic Compounds ◽  
Vital Effect ◽  
Solvent Molecules

Three energetic compounds assembled with 3-nitro-1H-1,2,4-triazole have exemplified that coordinated solvent molecules may have a vital effect on the detonation properties.

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.

A new family of energetic salts based on oxy-bridged bis(dinitromethyl)furazan: syntheses, characterization and properties

RSC Advances ◽  
2015 ◽  
Vol 5 (27) ◽  
pp. 21422-21429 ◽  
Author(s):  
Hui Li ◽  
Feng-qi Zhao ◽  
Bo-zhou Wang ◽  
Lian-jie Zhai ◽  
Wei-peng Lai ◽  
...  
Keyword(s):  
Detonation Properties ◽  
Oxygen Balance ◽  
New Family ◽  
Energetic Salts

Dinitromethyl-functionalized energetic salts with acceptable oxygen balance and high detonation properties were reported.

C–N bonded energetic biheterocyclic compounds with good detonation performance and high thermal stability

2016 ◽  
Vol 4 (10) ◽  
pp. 3879-3885 ◽  
Author(s):  
Yongxing Tang ◽  
Chunlin He ◽  
Lauren A. Mitchell ◽  
Damon A. Parrish ◽  
Jean'ne M. Shreeve
Keyword(s):  
Thermal Stability ◽  
High Thermal Stability ◽  
Nucleophilic Aromatic Substitution ◽  
Detonation Performance ◽  
Aromatic Substitution ◽  
Energetic Compounds ◽  
Substitution Reactions

Nucleophilic aromatic substitution reactions of N-nitro-substituted azoles lead to the formation of C–N bonded biheterocyclic energetic compounds.

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.

scholarly journals A Review on the Reactivity of 1-Amino-2-Nitroguanidine (ANQ)

Molecules ◽  
2019 ◽  
Vol 24 (19) ◽  
pp. 3616
Author(s):  
Jinghua Wang ◽  
Meng Cai ◽  
Fengqi Zhao ◽  
Kangzhen Xu
Keyword(s):  
Small Groups ◽  
Energetic Materials ◽  
Condensation Reaction ◽  
High Energy ◽  
Reduction Reaction ◽  
Detonation Properties ◽  
Energetic Compounds ◽  
Acylation Reaction ◽  
Central Carbon ◽  
Coordination Reaction

1-Amino-2-nitroguanidine (ANQ) is a high-energy nitrogen-rich compound with good detonation properties and low sensitivities. ANQ has only a central carbon atom with three small groups around it, including an amino, a hydrazine and a nitroxyl group. Though the molecular structure of ANQ is very simple, its reactivity is surprisingly abundant. ANQ can undergo various reactions, including reduction reaction, acylation reaction, salification reaction, coordination reaction, aldimine condensation reaction, cyclization reaction and azide reaction. Many new energetic compounds were purposely obtained through these reactions. These reactions were systematically summarized in this review, and detonation properties of some energetic compounds were compared. In the field of energetic materials, ANQ and some derivatives exhibit good application prospects.

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