Study on the synthesis of 2-fluoro-2,2-dinitroethyl esters as a potential melt cast matrix in explosive charges

2017 ◽  
Vol 41 (21) ◽  
pp. 12700-12706 ◽  
Author(s):  
Jinchao Ma ◽  
Hongwei Yang ◽  
Guangbin Cheng
Keyword(s):  
Detonation Properties ◽  
Energetic Compounds ◽  
Melting Points ◽  
Thermal Stabilities ◽  
Explosive Charges

Polynitro energetic compounds with low melting points, high thermal stabilities, good detonation properties, and considerably mechanical insensitivities are reported; some of these compounds are promising potential replacements of TNT used in melt cast explosives.

scholarly journals 5-Nitrotetrazol and 1,2,4-Oxadiazole Methylene-Bridged Energetic Compounds: Synthesis, Crystal Structures and Performances

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7072
Author(s):  
Jiarong Zhang ◽  
Fuqiang Bi ◽  
Zhi Yang ◽  
Qi Xue ◽  
Bozhou Wang
Keyword(s):  
Structural Type ◽  
Energetic Compounds ◽  
X Ray Diffraction ◽  
Melting Points ◽  
Thermal Stabilities ◽  
X Ray ◽  
Apparent Activation Energies ◽  
The Impact ◽  
First Time ◽  
Impact Sensitivities

A new structural type for melt cast materials was designed by linking nitrotetrazole ring with 1,2,4-oxadiazole through a N-CH2-C bridge for the first time. Three N-CH2-C linkage bridged energetic compounds, including 3-((5-nitro-2H-tetrazol-2-yl) methyl)-1,2,4-oxadiazole (NTOM), 3-((5-nitro-2H-tetrazol-2-yl)methyl)-5-(trifluoromethyl)-1,2,4 -oxadiazole (NTOF) and 3-((5-nitro-2H-tetrazol-2-yl)methyl)-5-amine-1,2,4-oxadiazole (NTOA), were designed and synthesized through a two-step reaction by using 2-(5-nitro-2H-tetrazole -2-yl)acetonitrile as the starting material. The synthesized compounds were fully characterized by NMR (1H, 13C), IR spectroscopy and elemental analysis. The single crystals of NTOM, NTOF and NTOA were successfully obtained and investigated by single-crystal X-ray diffraction. The thermal stabilities of these compounds were evaluated by DSC-TG measurements, and their apparent activation energies were calculated by Kissinger and Ozawa methods. The crystal densities of the three compounds were between 1.66 g/cm3 (NTOA) and 1.87 g/cm3 (NTOF). The impact and friction sensitivities were measured by standard BAM fall-hammer techniques, and their detonation performances were computed using the EXPLO 5 (v. 6.04) program. The detonation velocities of the three compounds are between 7271 m/s (NTOF) and 7909 m/s (NTOM). The impact sensitivities are >40 J, and the friction sensitivities are >360 N. NTOM, NTOF and NTOA are thermally stable, with decomposition points > 240 °C. The melting points of NTOM and NTOF are 82.6 °C and 71.7 °C, respectively. Hence, they possess potential to be used as melt cast materials with good thermal stabilities and better detonation performances than TNT.

scholarly journals Molecular design and properties of bridged energetic pyridines derivatives

RSC Advances ◽  
2019 ◽  
Vol 9 (65) ◽  
pp. 37747-37758 ◽  
Author(s):  
Diandian Zhai ◽  
Jinpeng Wang ◽  
Lina Hao ◽  
Congming Ma ◽  
Peng Ma ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Electrostatic Potential ◽  
Electronic Structures ◽  
Molecular Design ◽  
Detonation Properties ◽  
Energetic Compounds ◽  
Thermal Stabilities

A series of bridged pyridine-based energetic compounds were designed and their geometrical/electronic structures, ΔHf, detonation properties, thermal stabilities, thermodynamic properties and electrostatic potential were fully investigated using DFT.

Mono-N-oxidation of heterocycle-fused pyrimidines

2021 ◽  
Vol 50 (6) ◽  
pp. 2143-2148
Author(s):  
Yongxing Tang ◽  
Kejia Li ◽  
Ajay Kumar Chinnam ◽  
Richard J. Staples ◽  
Jean'ne M. Shreeve
Keyword(s):  
Mild Oxidation ◽  
Oxidation Reactions ◽  
Energetic Compounds ◽  
Thermal Stabilities

Mild oxidation reactions of nitrogen-rich heterocyclic rings lead to the formation of energetic compounds with the mono-N-oxide moiety which show good thermal stabilities and detonation performances.

scholarly journals Influence of Carboxylate Anions on Phase Behavior of Choline Ionic Liquid Mixtures

Molecules ◽  
2020 ◽  
Vol 25 (7) ◽  
pp. 1691 ◽  
Author(s):  
Fred Elhi ◽  
Mikhail Gantman ◽  
Gunnar Nurk ◽  
Peter S. Schulz ◽  
Peter Wasserscheid ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Liquid Mixtures ◽  
Melting Point Depression ◽  
Melting Points ◽  
Thermal Stabilities ◽  
Application Range ◽  
Practical Applications ◽  
Eutectic Mixtures ◽  
Carboxylate Anions ◽  
Pure Compounds

Mixing ionic liquids is a suitable strategy to tailor properties, e.g., to reduce melting points. The present study aims to widen the application range of low-toxic choline-based ionic liquids by studying eight binary phase diagrams of six different choline carboxylates. Five of them show eutectic points with melting points dropping by 13 to 45 °C. The eutectic mixtures of choline acetate and choline 2-methylbutarate were found to melt at 45 °C, which represents a remarkable melting point depression compared to the pure compounds with melting points of 81 (choline acetate) and 90 °C (choline 2-methylbutarate), respectively. Besides melting points, the thermal stabilities of the choline salt mixtures were investigated to define the thermal operation range for potential practical applications of these mixtures. Typical decomposition temperatures were found between 165 and 207 °C, with choline lactate exhibiting the highest thermal stability.

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).

Improved reliable approach to predict melting points of energetic compounds

2011 ◽  
Vol 308 (1-2) ◽  
pp. 114-128 ◽  
Author(s):  
Mohammad Hossein Keshavarz ◽  
Farhad Gharagheizi ◽  
Hamid Reza Pouretedal
Keyword(s):  
Energetic Compounds ◽  
Melting Points

Reliable method for safety assessment of melting points of energetic compounds

2016 ◽  
Vol 103 ◽  
pp. 10-22 ◽  
Author(s):  
Masood Hamadanian ◽  
Mohammad Hossein Keshavarz ◽  
Behzad Nazari ◽  
Mostafa Mohebbi
Keyword(s):  
Safety Assessment ◽  
Reliable Method ◽  
Energetic Compounds ◽  
Melting Points

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.

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 ).

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.

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