Effects of oxidant molecules on the thermal decomposition of 4,7‐diaminopyridazino[4,5‐c]furanoxane crystal: Ab initio molecular dynamics simulations DOI Open Access
Hui‐Ming Cheng, Weihua Zhu

Journal of the Chinese Chemical Society, Journal Year: 2023, Volume and Issue: 71(1), P. 10 - 20

Published: Oct. 26, 2023

Abstract Inserting oxidant molecules into the crystal voids to form cocrystal can greatly enhance detonation properties of energetic materials. Therefore, cocrystals are regarded as one type potential candidates high energy density The effects oxidants (HNO 3 and HClO 4 ) on thermal decomposition mechanisms two (DPF(4,7‐diaminopyridazino[4,5‐c] furanoxane):HNO DPF:HClO were investigated by ab initio molecular dynamics (AIMD). AIMD simulations performed using a NVT ensemble. temperature was controlled Nosé thermostat. First, we 5 ps at 298.15 K get an equilibrium system. Then, 3000 with time step 1 fs total 15 ps. initial degradation pathways have same involve cleavage N–H N–O bonds. Five different decay found in subsequent reactions: intermolecular H transfer, bond cleavage, N–N C–C formation cleavage. Both HNO promote N 2 , O CO but only certain effect. Different hardly affect paths DPFH.

Language: Английский

Improvement of Thermal Stability and Sensitivity of Furazan/Furoxan via Ring Closure Generation of Vicinal Amino-Nitro Structure DOI
Qi Zhang, Xun Zhang, Lei Zhang

et al.

The Journal of Organic Chemistry, Journal Year: 2024, Volume and Issue: 89(7), P. 4444 - 4452

Published: March 19, 2024

Energetic compounds that display high thermal stability and insensitivity properties are essential for applications in mining, gas drilling, etc. In this work, a novel 4-nitro-5-aminoisoxazole energetic moiety oriented to enhance decrease the sensitivity of furazan/furoxan analogues was constructed. The generation vicinal amino-nitro structure can be effectively realized one step by green mild ring-closing reaction nitroacetonitrile potassium salt with chloroxime aqueous solution. Seven new good (Td: 155.8∼270.3 °C) low (IS: >40 J, FS: 96∼192 N) were synthesized. nitro-furazan isoxazole combined product exhibits advantages both skeletons, (Dv = 8350 m s–1, P 30.1 GPa) may find value insensitive materials. This strategy promises achieve balance between energy levels offers way design synthesis highly thermally stable meet special applications.

Language: Английский

Citations

4
Design and synthesis of a new type of green primary explosive with insensitive properties of polyazido and nitrogen-rich fused-ring tetrazole DOI
Hao Xue,

Guofeng Zhang,

Huaqi Zhang

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: 1333, P. 141718 - 141718

Published: Feb. 13, 2025

Language: Английский

Citations

0
Preparation of Highly Energetic Coordination Compounds with Rich Oxidants and Lower Sensitivity Based on Methyl Groups DOI

Meiqi Xu,

Tingwei Wang, Chao Zhang

et al.

Inorganic Chemistry, Journal Year: 2023, Volume and Issue: 62(51), P. 21371 - 21378

Published: Dec. 4, 2023

Revamping the structure of energy storage is an efficient strategy for striking a balance between performance and sensitivity energetic materials to achieve high reduced sensitivity. In continuation prior research, this study utilized ligand 3,5-dimethyl-1H-pyrazole-4-carbonhydrazide (DMPZCA) innovatively designed synthesized compound ECCs [Cu(HDMPZCA)2(ClO4)2](ClO4)2·2H2O (ECCs-1·2H2O). Compared with former solvent-free ECCs-1 refers innovative material characterized by dual involving ionic salts coordination compounds. Due these unique structures, exhibits increased [ClO4-] content, higher oxygen constant (OB = -7.9%), improved mechanical (IS 8 J, FS 32 N). Theoretical calculations support superior detonation ECCs-1. Additionally, experimental results confirm its ignition capability through lower-threshold lasers highlight outstanding initiation potential explosive power, making it suitable candidate primary explosives.

Language: Английский

Citations

7
Combination of 1,2,4-Oxadiazolone and Pyrazole for the Generation of Energetic Materials with Relatively High Detonation Performance and Good Thermal Stability DOI

Chungui Xue,

Jie Tang,

Caijin Lei

et al.

Crystal Growth & Design, Journal Year: 2024, Volume and Issue: 24(13), P. 5706 - 5711

Published: June 24, 2024

Oxadiazoles are the satisfactory structural units of energetic materials due to high densities. However, practical use most oxadiazole compounds in is limited by their low thermal decomposition temperature (<180 °C). In this work, 3-(3-nitro-1H-pyrazol-4-yl)-1,2,4-oxadiazol-5(4H)-one (6) with relatively detonation performance (Dv = 8315 m s–1; P 29.22 GPa) and good stability (Td 275.9 °C) has been successfully synthesized introduction a pyrazole backbone into skeleton, which better than HNS 7612 m·s –1; 24.3 GPa). addition, compound 6 was using green, low-toxicity three-step process (cyclization, amination, hydrolysis) rather highly toxic cyanogen bromide. To investigate correlation between structure 6, calculations Hirshfeld surface analysis, 2D-fingerprint plots, electrostatic potentials were performed. This provides guide synthesizing stability.

Language: Английский

Citations

2
Increasing the Energy Limit of Single Triazole–Tetrazole: HNANTT Modified with Its Energetic Coordination Polymers, Co-Crystals, and Energetic Salts DOI

Guofeng Zhang,

Chuan Xiao, Zhen Dong

et al.

Crystal Growth & Design, Journal Year: 2023, Volume and Issue: 23(9), P. 6756 - 6764

Published: July 27, 2023

A series of novel energetic materials (EMs) based on a single triazole–tetrazole material, (Z)-N-(5-nitro-2-(1H-tetrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-ylidene)nitramide (HNANTT) with tremendous physicochemical (d = 1.833 g cm–3 and ΔHf 715.8 kJ mol–1) properties (Dv 9209 m s–1 P 36.38 GPa), were obtained. Detailed crystal structures HNANTT NANTT-5, 7, 8, 9, 11, 13 determined by single-crystal X-ray diffraction. Based HNANTT, three kinds coordination polymers (ECPs) (NANTT-5, 8), four salts (NANTT-9, 10, 12), one cocrystal (NANTT-13) prepared characterized to develop EMs different advantages. By modifying all NANTT derivatives (except NANTT-10) showed good mechanical sensitivity (IS > 40 J, FS 360 N), NANTT-ECP-8 achieving the highest density (2.729 cm–3) thermal stability (287 °C), NANTT-12 has detonation performances 9225 30.87 GPa) among materials, while co-crystal exhibited best comprehensive performance, superior 9035 30.12 higher (236 N + O content 83.2%.

Language: Английский

Citations

4
2-Imidazolidone metal complexes: increased hydrogen bonds and fused ring ligand ratio to be insensitive DOI

Baolong Kuang,

Tingwei Wang, Chao Zhang

et al.

CrystEngComm, Journal Year: 2023, Volume and Issue: 25(46), P. 6449 - 6454

Published: Jan. 1, 2023

The two ECPs were prepared using 2-imidazolidone as a ligand, and the structure–activity relationship was studied. ECCs-1 possesses higher density, enhanced detonation performance, mechanical insensitivity.

Language: Английский

Citations

4
Azidomethyl-bisoxadiazol-linked-1,2,3-triazole-(ABT)-based potential liquid propellant and energetic plasticizer DOI Creative Commons
Sohan Lal, Richard J. Staples, Jean’ne M. Shreeve

et al.

Dalton Transactions, Journal Year: 2024, Volume and Issue: 53(16), P. 7100 - 7104

Published: Jan. 1, 2024

A scalable synthesis of azidomethyl bisoxadiazol linked-1,2,3-triazole-(ABT) based potential liquid propellant and energetic plasticizer is obtained from commercially available diaminomaleonitrile in excellent yield. Newly synthesized compounds were fully characterized by various spectroscopic techniques. These materials exhibit good densities (1.77 g cm

Language: Английский

Citations

1
Nitroiminotriazole (NIT) based potential solid propellants: synthesis, characterization, and applications DOI Creative Commons
Sohan Lal, Richard J. Staples, Jean’ne M. Shreeve

et al.

Dalton Transactions, Journal Year: 2023, Volume and Issue: 53(3), P. 903 - 907

Published: Dec. 22, 2023

Nitroimino (R = N-NO

Language: Английский

Citations

2
Methyl 4-amino-3-methoxyisoxazole-5-carboxylate DOI Creative Commons
Mohd Abdul Fatah Abdul Manan, David B. Cordes, Alexandra M. Z. Slawin

et al.

IUCrData, Journal Year: 2023, Volume and Issue: 8(8)

Published: July 31, 2023

The title compound, C 6 H 8 N 2 O 4 , a new derivative of isoxazole, has been synthesized and structurally characterized. crystal structure shows the molecule to be almost planar (r.m.s. deviation for non-hydrogen atoms = 0.029 Å), this conformation being supported by an intramolecular N—H...O hydrogen bond. In extended structure, molecules are linked bonds into chains propagating along [010].

Language: Английский

Citations

1
Effects of oxidant molecules on the thermal decomposition of 4,7‐diaminopyridazino[4,5‐c]furanoxane crystal: Ab initio molecular dynamics simulations DOI Open Access
Hui‐Ming Cheng, Weihua Zhu

Journal of the Chinese Chemical Society, Journal Year: 2023, Volume and Issue: 71(1), P. 10 - 20

Published: Oct. 26, 2023

Abstract Inserting oxidant molecules into the crystal voids to form cocrystal can greatly enhance detonation properties of energetic materials. Therefore, cocrystals are regarded as one type potential candidates high energy density The effects oxidants (HNO 3 and HClO 4 ) on thermal decomposition mechanisms two (DPF(4,7‐diaminopyridazino[4,5‐c] furanoxane):HNO DPF:HClO were investigated by ab initio molecular dynamics (AIMD). AIMD simulations performed using a NVT ensemble. temperature was controlled Nosé thermostat. First, we 5 ps at 298.15 K get an equilibrium system. Then, 3000 with time step 1 fs total 15 ps. initial degradation pathways have same involve cleavage N–H N–O bonds. Five different decay found in subsequent reactions: intermolecular H transfer, bond cleavage, N–N C–C formation cleavage. Both HNO promote N 2 , O CO but only certain effect. Different hardly affect paths DPFH.

Language: Английский

Citations

1