Effects of N‐oxide on the thermal stability of energetic materials: A case study of 2,6‐Diamino‐3,5‐dinitropyrazine‐1‐oxide DOI
Qian Yu, Chuande Zhao,

Longyu Liao

et al.

Propellants Explosives Pyrotechnics, Journal Year: 2023, Volume and Issue: 49(2)

Published: Dec. 6, 2023

Abstract Finding new insensitive high explosives has been the focus of energetic materials community in recent decades. To accelerate discovery process, it is necessary to elucidate relationship between molecular structure and performance explosives. In this regard, effects N ‐oxide groups, commonly introduced increase energy density explosives, on thermal stability were investigated by comparing behaviors a typical ‐oxide, ANPZO, its analogue ANPZ. The presence facilitated decomposition ANPZO thoroughly suppressed sublimation certain extent. Compared ANPZ, introduction increased enthalpy, reduced solid residues, shortened acceleration period ANPZO. Additionally, rate vapor pressure lower than those enthalpy for was 175.1 kJ mol −1 , compared 135.2 are attributed contribution augmentation oxygen sources intermolecular interactions, respectively. This study provides further insight into group which could be beneficial design application

Language: Английский

Recent synthetic efforts towards high energy density materials: How to design high-performance energetic structures? DOI Creative Commons
Jing Zhou, Jun-Lin Zhang, Bozhou Wang

et al.

FirePhysChem, Journal Year: 2021, Volume and Issue: 2(2), P. 83 - 139

Published: Oct. 1, 2021

Energetic material is a very essential company of compounds, widely used in various fields, primarily the military industry and space technologies. These compounds are unique that they capable instantly decomposing to release enormous energy. The chemical diversity energetic organic constantly increasing through combination high-nitrogen frameworks explosophoric groups, which follows overall trend interest their chemistry applications. scientific community looking for more powerful less sensitive external impulses both civilian use. Herein, detailed overview regarding classic novel groups frameworks, as well description selected synthesis target has been given time period since 2010. physical properties performances benchmark prospective also collected.

Language: Английский

Citations

126
Accelerating Molecular Design of Cage Energetic Materials with Zero Oxygen Balance through Large-Scale Database Search DOI
Linyuan Wen, Tao Yu, Weipeng Lai

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2021, Volume and Issue: 12(47), P. 11591 - 11597

Published: Nov. 23, 2021

Domain-related knowledge promoted high-throughput cage scaffold screening from the ZINC15 database containing over 130 000 scaffolds and cooperated with combinatorial design to alleviate lack of energetic materials. A dozen candidates were discovered that show excellent energy safety performance, confirming effectiveness our strategy.

Language: Английский

Citations

31
Recent Progress on Synthesis, Characterization, and Performance of Energetic Cocrystals: A Review DOI Creative Commons

Manzoor Sultan,

Junying Wu, Ihtisham Ul Haq

et al.

Molecules, Journal Year: 2022, Volume and Issue: 27(15), P. 4775 - 4775

Published: July 26, 2022

In the niche area of energetic materials, a balance between energy and safety is extremely important. To address this “energy–safety contradiction”, cocrystals have been introduced. The investigation synthesis methods, characteristics, efficacy utmost importance for optimizing their design development. This review covers (i) various methods cocrystals; (ii) discusses characteristics such as structural properties, detonation performance, sensitivity analysis, thermal morphology mapping, along with other properties oxygen balance, solubility, fluorescence; (iii) performance respect to contents (detonation velocity pressure) sensitivity. followed by concluding remarks together future perspectives.

Language: Английский

Citations

22
Kinetic models of HMX decomposition via chemical reaction neural network DOI
Wei Sun,

Yabei Xu,

Xinzhe Chen

et al.

Journal of Analytical and Applied Pyrolysis, Journal Year: 2024, Volume and Issue: 179, P. 106519 - 106519

Published: April 26, 2024

Language: Английский

Citations

5
Thermal decomposition mechanism of 1,3,5-trinitroperhydro-1,3,5-triazine: Experiments and reaction kinetic modeling DOI
Yabei Xu, Qingzhao Chu, Xiaoya Chang

et al.

Chemical Engineering Science, Journal Year: 2023, Volume and Issue: 282, P. 119234 - 119234

Published: Aug. 31, 2023

Language: Английский

Citations

10
Accelerating the search of CHONF-containing highly energetic materials by combinatorial library design and high-throughput screening DOI
Linyuan Wen, Bozhou Wang, Tao Yu

et al.

Fuel, Journal Year: 2021, Volume and Issue: 310, P. 122241 - 122241

Published: Oct. 18, 2021

Language: Английский

Citations

23
Selective Synthesis and Characterization of the Highly Energetic Materials 1‐Hydroxy‐5H‐tetrazole (CHN4O), its Anion 1‐Oxido‐5H‐tetrazolate (CN4O−) and Bis(1‐hydroxytetrazol‐5‐yl)triazene DOI Creative Commons

Thomas M. Klapötke,

Moritz Kofen,

Laszlo Schmidt

et al.

Chemistry - An Asian Journal, Journal Year: 2021, Volume and Issue: 16(19), P. 3001 - 3012

Published: Aug. 19, 2021

For the first time, an adequate selective synthesis, circumventing formation of 2-hydroxy-5H-tetrazole, 1-hydroxy-5H-tetrazole (HTO), as well synthesis bis(1-hydroxytetrazol-5-yl)triazene (H3 T) are reported. Several salts thereof were synthesized and characterized which resulted in new primary secondary explosives containing 1-oxidotetrazolate unit. Molecular structures by single-crystal X-ray diffraction, 1 H 13 C NMR, IR, elemental analysis. Calculation detonation performance using Explo5 code confirmed energetic properties 1-hydroxy-5H-tetrazole. The can be adjusted to requirements for those a explosive forming hydroxylammonium (6) or hydrazinium (7) salts, meet silver salt 4, shows fast DDT on contact with flame. sensitivities all compounds towards external stimuli such impact, friction, electrostatic discharge measured.

Language: Английский

Citations

22
Multi-Level Structural Design Strategy toward Low-Sensitivity Energetic Materials: From Planar Molecule to Layered Packing Crystal DOI
Yilin Cao, Zhixiang Zhang, Weipeng Lai

et al.

Crystal Growth & Design, Journal Year: 2022, Volume and Issue: 22(3), P. 1882 - 1891

Published: Feb. 1, 2022

Layered packing structures have been of great interest in the field energetic materials (EMs) due to their excellent balances between energy and safety. Nevertheless, present advanced layered EMs rational design approaches are still lacking. In this work, we proposed a multi-level structural strategy for EMs, from molecular crystal level. Inspired by experimentally known crystals with specific NH2···NO2 intermolecular motifs, established set guidelines designing screening potential target molecules based on H2N–C–C–NO2 moiety via systematic analysis structure/composition–performance relationships. Subsequently, possible were searched accurately evolutionary algorithm USPEX coupled recently developed molecule-specific polarizable force field. The theoretical results show that B1 (4,4′-diamino-3,3′-dinitro-[5,5′-biisoxazole] 2,2′-dioxide) C2 [(E)-3,3′-(diazene-1,2-diyl) bis (4-amino-5-nitroisoxazole 2-oxide)] promising candidates good mechanical sensitivities (better than TNT) detonation performances (superior FOX-7). Hopefully, our procedure can accelerate discovery novel properties.

Language: Английский

Citations

11
Insensitive High-Energy Density Materials Based on Azazole-Rich Rings: 1,2,4-Triazole N-Oxide Derivatives Containing Isomerized Nitro and Amino Groups DOI Open Access
Xinbo Yang, Nan Li, Yuchuan Li

et al.

International Journal of Molecular Sciences, Journal Year: 2023, Volume and Issue: 24(4), P. 3918 - 3918

Published: Feb. 15, 2023

It is an arduous and meaningful challenge to design develop new energetic materials with lower sensitivity higher energy. How skillfully combine the characteristics of low high energy key problem in designing insensitive high-energy materials. Taking a triazole ring as framework, strategy N-oxide derivatives containing isomerized nitro amino groups was proposed answer this question. Based on strategy, some 1,2,4-triazole (NATNOs) were designed explored. The electronic structure calculation showed that stable existence these due intramolecular hydrogen bond other interactions. impact dissociation enthalpy trigger bonds directly indicated compounds could exist stably. crystal densities all NATNOs larger than 1.80 g/cm3, which met requirement high-energetic for density. Some (9748 m/s NATNO, 9841 NATNO-1, 9818 NATNO-2, 9906 NATNO-3, 9592 NATNO-4) potential detonation velocity These study results not only indicate have relatively properties excellent but also prove position isomerization coupled effective means

Language: Английский

Citations

6
Thermal chemistry and decomposition behaviors of energetic materials with trimerizing furoxan skeleton DOI
Jing Zhou, Meng Huang, Junlin Zhang

et al.

Propellants Explosives Pyrotechnics, Journal Year: 2024, Volume and Issue: 49(4)

Published: March 14, 2024

Abstract Trimerizing furoxans are ideal molecular skeletons for the construction of high energetic substances due to their compact structures and enthalpy formations. To explore compare thermal behaviors materials with tandem trimerizing furoxan skeleton, we reported first systematic research on thermochemical decomposition mechanism 3,4‐bis(3‐fluorodinitromethylfuroxan‐4‐yl)furoxan (BFTF), 3,4‐bis(3‐cyanofurazan)furazan oxide (BCTFO) benzotrifuroxan (BTF). According results DSC‐TG experiments, both substituted based compounds (BCTFO BFTF) exhibited low melting points complicated around 240 °C, while point unsubstituted (BTF) was much higher. Their detailed mechanisms were proposed experimental through techniques including in‐situ FTIR spectroscopy method DSC‐TG‐FTIR‐MS quadruple technology, which indicated that cleavage substituent would trigger decompositions BFTF almost synchronous occurrence substituents in BCTFO. The self‐oxidation‐reduction linear annular lead similar fragmented small molecule products.

Language: Английский

Citations

2