Design and computational screening of high-energy, low-sensitivity bistetrazole-based energetic molecules DOI Creative Commons

Peihao Cheng,

Yunhe Jin, Dongqi Wang

et al.

RSC Advances, Journal Year: 2025, Volume and Issue: 15(15), P. 11645 - 11654

Published: Jan. 1, 2025

This study combined quantum chemical calculations and machine learning models to identify three bistetrazole-based energetic molecules with high potential from a set of 35 322 molecules.

Language: Английский

Trinitromethyl Energetic Groups Enhance High Heats of Detonation DOI
Peng Chen,

Hui Dou,

Jinya Zhang

et al.

ACS Applied Materials & Interfaces, Journal Year: 2023, Volume and Issue: 15(3), P. 4144 - 4151

Published: Jan. 11, 2023

The introduction of groups with high enthalpies formation can effectively improve the detonation performance compounds. A series novel energetic compounds (10-13) formation, density, and nitrogen-oxygen content were designed synthesized by combining gem-polynitromethyl, 1,2,4-oxadiazole, furoxan, azo groups. All new thoroughly characterized IR, NMR, elemental analysis, differential scanning calorimetry. Compounds 10 11 also further single-crystal X-ray diffraction. Compound has density (1.93 g cm-3), enthalpy (993.5 kJ mol-1), velocity (9411 m s-1), heat (6889 kg-1) is a potentially excellent secondary explosive.

Language: Английский

Citations

25
Review of the decomposition and energy release mechanisms of novel energetic materials DOI
Kai Zhong, Chaoyang Zhang

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: 483, P. 149202 - 149202

Published: Jan. 29, 2024

Language: Английский

Citations

16
Enhancing Conjugation Effect to Develop Nitrogen-Rich Energetic Materials with Higher Energy and Stability DOI
Linan Zhang,

Qing Lang,

Mimi Zhu

et al.

ACS Applied Materials & Interfaces, Journal Year: 2024, Volume and Issue: 16(8), P. 10211 - 10217

Published: Feb. 19, 2024

This work reports a strategy by enhancing conjugation effect and synthesizes symmetrical planar compound, 1,2-bis (4,5-di(1H-tetrazol-5-yl)-2H-1,2,3-triazol-2-yl)diazene (NL24). The incorporation of azo 1,2,3-triazole moieties manifests synergistic effect, amplifying the bridge thereby elevating stability NL24 (Td: 263 °C, IS: 7 J). Notably, NL24, possessing structural configuration comprising four tetrazoles harboring total 24 nitrogen atoms, exhibits excellent detonation performances (ΔHf: 6.06 kJ g–1, VD: 9002 m s–1). achieves balance energy polycyclic provides direction for high-performance energetic materials.

Language: Английский

Citations

13
Balancing the Energy and Sensitivity of Primary Explosives: Using Isomers to Prepare Energetic Coordination Compounds DOI

Shaoqun Li,

Tingwei Wang, Chao Zhang

et al.

Inorganic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 23, 2025

The performance of energetic coordination compounds (ECCs) is influenced by their components and structure. Modifying the chemical structure ligands can balance detonation sensitivity. This study introduced Cu(3-PZCA)2(ClO4)2 (ECCs-1) Cu(2-IZCA)2(ClO4)2 (ECCs-2), using 3-PZCA 2-IZCA as ligands. ECCs-2, with a higher symmetry fewer nitrogen chains, showed highest thermal decomposition temperature (225 °C). Both ECCs displayed high mechanical sensitivity, ECCs-2 being slightly less sensitive (IS = 3 J, FS 8 N). They shared similar properties ignition capabilities, ECCs-1 having velocity (7.1 km·s-1) pressure (23.5 GPa). Initiation tests confirmed excellent DDT. theoretical mechanism suggests free radical reaction, explaining consistent ignition, initiation capabilities. A "SP–DM–DSC–MS–DA" structure–property relationship was established, providing foundation for studying Cu(ClO4)2-ECCs isomers.

Language: Английский

Citations

1
Challenging the limits of the oxygen balance of a pyrazole ring DOI
Wenjin Zhang, Yiling Yang,

Yuchuan Wang

et al.

Chemical Engineering Journal, Journal Year: 2022, Volume and Issue: 451, P. 138609 - 138609

Published: Aug. 12, 2022

Language: Английский

Citations

34
Toward Advanced High-Performance Insensitive FOX-7-like Energetic Materials via Positional Isomerization DOI
Zhaoyang Yin, Wei Huang, Zhiwei Zeng

et al.

ACS Applied Materials & Interfaces, Journal Year: 2022, Volume and Issue: 14(44), P. 49847 - 49853

Published: Oct. 20, 2022

For an energetic molecule with a definite elemental composition, the substituent type and position are most important factors to influence its detonation performance mechanical sensitivities. In this work, two pairs of FOX-7-like isomers based on (

Language: Английский

Citations

34
Nitroimino as an energetic group in designing energetic materials for practical use, a tautomerism from nitroamino DOI Creative Commons
Yaxi Wang, Lu Hu, Siping Pang

et al.

Journal of Materials Chemistry A, Journal Year: 2023, Volume and Issue: 11(26), P. 13876 - 13888

Published: Jan. 1, 2023

Hydrogen transfer from nitroamino to nitroimino promotes density, energy and safety of energetic materials suggesting excellent application prospects in designing next generation high density materials.

Language: Английский

Citations

19
Nitrogen-rich tetracyclic-based heterocyclic energetic materials DOI Creative Commons
Jie Tang, Hongwei Yang,

Guang-bin Cheng

et al.

Energetic Materials Frontiers, Journal Year: 2023, Volume and Issue: 4(2), P. 110 - 122

Published: May 18, 2023

This review provides numerous studies on nitrogen-rich tetracyclic-based heterocyclic energetic materials including oxadiazole, tetrazole, triazole, pyrazole, imidazole and tetrazine. The article mainly describes the construction method of skeleton, explosive modification, properties tetracyclic materials. structure-property relationship was obtained by comparing a series Finally, authors summarize synthesis laws skeletons, which reference for development in future.

Language: Английский

Citations

17
Exploring a Fused Triazole–Tetrazine Binary CN Material for a Promising Initiating Substance DOI
Hui Zhang,

Jinxiong Cai,

Zhimin Li

et al.

ACS Applied Materials & Interfaces, Journal Year: 2024, Volume and Issue: 16(4), P. 4628 - 4636

Published: Jan. 18, 2024

The pursuit of binary carbon–nitrogen (CN) materials with high density and good thermal stability presents a significant challenge due to the inherent trade-off between high-energy storage low bond dissociation energy. In this study, we designed synthesized (S)-1,2-bis(3-azido-1H-1,2,4-triazol-1-yl)diazene (BAzTD) 2,9-diazidobis([1,2,4]-triazolo)[1,5-d:5′,1′-f][1,2,3,4]tetrazine (DAzTT) through straightforward reaction. Remarkably, DAzTT demonstrated 1.816 g·cm–3 (at 298 K) considerable decomposition temperature 216.86 °C. These properties outperform those previously reported heterocyclic CN compounds polyazido compounds. quantum-chemical methods further substantiated integral role aromaticity as driving force behind difference. Additionally, initiation capability was evaluated by notably minimum primary charge (MPC = 40 mg), surpassing conventional organic explosives, such commercial 2-diazo-4,6-dinitrophenol (DDNP, MPC 70 mg). exceptional priming ability highlights potential an environmentally friendly replacement for toxic lead azide. sets new standard provides valuable precursor high-nitrogen carbon nitride materials.

Language: Английский

Citations

8
1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB): Enlightening the way to create new Low-Sensitivity and High-Energy materials from a viewpoint of multiscale DOI

Chunjie Zuo,

Chaoyang Zhang

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: 490, P. 151737 - 151737

Published: April 27, 2024

Language: Английский

Citations

8