Enhancing Stability in Polynitrogen Compounds: Mechanisms and Strategies DOI
Shuaijie Jiang,

Yeteng Wang,

Yuangang Xu

et al.

Crystal Growth & Design, Journal Year: 2023, Volume and Issue: 23(11), P. 8076 - 8086

Published: Oct. 16, 2023

Polynitrogen energetic materials have become an important branch of high-energy-density materials. In this work, a theoretical exploration structures and thermal stability in polynitrogen compounds N6, N8, N10 was conducted based on synthesized azide pentazolate compounds. By employing wave function analyses kinetic simulations, the equilibrium geometries, properties bonds, indices to represent aromaticity were explored represented. addition, their crystal predicted, decomposition processes products ab initio molecular dynamics (AIMD) simulations transition-state calculations carried out. Moreover, barrier can be significantly increased by forming complexes with HMX CL-20. Compounds HMX–1, HMX–4, CL-20–1, CL-20–4 showed satisfactory compared salts. These research results provide support possibilities for synthesis

Language: Английский

A promising perovskite primary explosive DOI Creative Commons
Yongan Feng,

Jichuan Zhang,

Weiguo Cao

et al.

Nature Communications, Journal Year: 2023, Volume and Issue: 14(1)

Published: Nov. 27, 2023

A primary explosive is an ideal chemical substance for performing ignition in military and commercial applications. For over 150 years, nearly all of the developed explosives have suffered from various issues, such as troublesome syntheses, high toxicity, poor stability or/and weak performance. Now we report interesting example a with double perovskite framework, {(C6H14N2)2[Na(NH4)(IO4)6]}n (DPPE-1), which was synthesized using simple green one-pot method aqueous solution at room temperature. DPPE-1 free heavy metals, toxic organic components, doesn't involve any precursors. It exhibits good towards air, moisture, sunlight, heat has acceptable mechanical sensitivities. affords performance on par most powerful reported to date. promises meet challenges existing current explosives, this work could trigger more extensive applications perovskite.

Language: Английский

Citations

32
Silver(I)-Based Molecular Perovskite Energetic Compounds with Exceptional Thermal Stability and Energetic Performance DOI
Yu Shang, Shao‐Li Chen, Zhihong Yu

et al.

Inorganic Chemistry, Journal Year: 2022, Volume and Issue: 61(9), P. 4143 - 4149

Published: Feb. 22, 2022

In recent years, molecular perovskite energetic materials have attracted more attention because of their simple synthesis processes, high thermal stabilities, excellent performances, and great significance as a design platform for materials. To explore the possibility application in heat-resistant explosives, four silver(I)-based compounds, (H2A)[Ag(ClO4)3], where H2A = piperazine-1,4-diium (H2pz2+) PAP-5, 1-methyl-piperazine-1,4-diium (H2mpz2+) PAP-M5, homopiperazine-1,4-diium (H2hpz2+) PAP-H5, 1,4-diazabicyclo[2.2.2]octane-1,4-diium (H2dabco2+) DAP-5, were synthesized by one-pot self-assembly strategy structurally characterized. The single-crystal structures indicated that DAP-5 possess cubic while PAP-H5 possesses hexagonal structure. Differential analyses showed onset decomposition temperatures are >308.3 °C. For PAP-5 they not only exceptional calculated detonation parameters (D values 8.961 8.534 km s-1 P 42.4 37.9 GPa, respectively) but also proper mechanical sensitivity (impact sensitivities ≤10 J 3 friction ≤5N both DAP-5) thus interest potential primary explosive components.

Language: Английский

Citations

34
Nitratoethyl-5H-tetrazoles: improving the oxygen balance through application of organic nitrates in energetic coordination compounds DOI
Michael S. Gruhne, Tobias Lenz, Markus Rösch

et al.

Dalton Transactions, Journal Year: 2021, Volume and Issue: 50(31), P. 10811 - 10825

Published: Jan. 1, 2021

The two isomers of nitratoethyl-5H-tetrazole were prepared and combined with different d-block transition metals anions. 20 energetic coordination compounds (ECCs) analyzed the properties determined.

Language: Английский

Citations

38
Molecular dynamics application of cocrystal energetic materials: A review DOI Creative Commons
Fuping Wang,

Guangyan Du,

Xinchi Liu

et al.

Nanotechnology Reviews, Journal Year: 2022, Volume and Issue: 11(1), P. 2141 - 2153

Published: Jan. 1, 2022

Abstract Cocrystallization is an important method to obtain high-energy and low-sensitivity explosives. Therefore, the synthesis, structures, properties of cocrystal energetic materials have become a highly active research topic. Studying physical chemical by molecular dynamics great significance for in-depth understanding design/synthesis new materials. This review introduces dynamics, synthesized successfully date, application The existing problems future development directions are discussed. We hope that this will encourage researchers interested in field design synthesize low-sensitive with practical value.

Language: Английский

Citations

26
A three-dimensional energetic coordination compound (BLG-1) with excellent initiating ability for lead-free primary explosives DOI
Guorong Lei,

Wenchuan Cheng,

Zujia Lu

et al.

Materials Horizons, Journal Year: 2023, Volume and Issue: 10(12), P. 5775 - 5781

Published: Jan. 1, 2023

Exploration of advanced lead-free primary explosives is a challenging issue in the field energetic materials. Herein, we designed and synthesized novel N-rich copper bromate coordination compound (ECC) [Cu(ATRZ)(BrO3)2]n (BLG-1, ATRZ: 4,4'-azo-1,2,4-triazole) by simple one-step reaction. BLG-1 first reported three-dimensional (3D) ECC. Its interesting 3D reticular architecture contributed to its highest thermal decomposition temperature (Td: 226 °C) crystal density (ρ: 2.69 g cm-3) among ECCs. More importantly, charge as little 3 mg could reliably detonate compressed RDX, 1 CL-20. These incredible values indicated that had an ultra-powerful initiating ability far superior previously explosives. improved mechanical sensitivities (IS: 13 J; FS: N) electrostatic sensitivity (EDS: 240 mJ) compared with those typical lead-based explosive, lead azide 4J; 0.75N; EDS: 5 mJ). In particular, low laser-initiation threshold mJ at 808 nm, suggesting it serve laser-ignitable explosive. This work suggests promising candidate engreat practical application prospects for

Language: Английский

Citations

13
Performance of copper(II)-azide with hydrogen bonding as initiating explosive DOI
Yongan Feng, Sitong Chen, Zhimin Li

et al.

Chemical Engineering Journal, Journal Year: 2021, Volume and Issue: 429, P. 132186 - 132186

Published: Sept. 14, 2021

Language: Английский

Citations

27
Cocrystals of polynitrogen compounds as a basis for promising energetic materials: crystal structure prediction methods, their experimental verification, and evaluation of cocrystal properties DOI
Nikita М. Baraboshkin, Victor P. Zelenov, Dmitry V. Khakimov

et al.

Russian Chemical Bulletin, Journal Year: 2024, Volume and Issue: 73(2), P. 243 - 282

Published: Feb. 1, 2024

Language: Английский

Citations

4
Time for quartet: the stable 3 : 1 cocrystal formulation of FTDO and BTF – a high-energy-density material DOI
Victor P. Zelenov, Nikita М. Baraboshkin, Dmitry V. Khakimov

et al.

CrystEngComm, Journal Year: 2020, Volume and Issue: 22(29), P. 4823 - 4832

Published: Jan. 1, 2020

A computer simulation of cocrystal structures [1,2,5]oxadiazolo[3,4-e][1,2,3,4]tetrazine 4,6-dioxide (FTDO) with benzotrifuroxan (BTF) in ratios (3–1 : 1) was performed. Theoretically and experimentally shown: a (3 is formed.

Language: Английский

Citations

23
Crystal Engineering of Ionic Cocrystals Sustained by the Phenol–Phenolate Supramolecular Heterosynthon DOI Creative Commons
Shasha Jin, Rana Sanii, Bai‐Qiao Song

et al.

Crystal Growth & Design, Journal Year: 2022, Volume and Issue: 22(7), P. 4582 - 4591

Published: June 21, 2022

Although crystal engineering strategies are generally well explored in the context of multicomponent crystals (cocrystals) formed by neutral coformers (molecular cocrystals), cocrystals comprised one or more salts (ionic cocrystals, ICCs) understudied. We herein address design, preparation, and structural characterization ICCs phenolic moieties, a common group natural products drug molecules. Organic inorganic bases were reacted with following coformers: phenol, resorcinol, phloroglucinol, 4-methoxyphenol, 4-isopropylphenol. Nine crystallized, each them sustained phenol-phenolate supramolecular heterosynthon (PhOH···PhO

Language: Английский

Citations

14
Improving the stability of hydrazinium pentazolate through cocrystallization DOI

Jianxin Zhou,

Xinyi Li,

Tianyang Hou

et al.

CrystEngComm, Journal Year: 2023, Volume and Issue: 25(14), P. 2027 - 2031

Published: Jan. 1, 2023

An energetic cocrystal N 2 H 5 /PDO (2 : 1), which shows a lower sensitivity and hygroscopicity than detonation properties approaching those of RDX, was synthesized.

Language: Английский

Citations

8