Morphology and properties of CL-20/MTNP cocrystal prepared via facile spray drying DOI Creative Commons
Xueyan Zhao, Zongwei Yang, Shen Qiao

et al.

FirePhysChem, Journal Year: 2022, Volume and Issue: 3(2), P. 158 - 163

Published: Oct. 9, 2022

Cocrystal of 2,4,6,8,10,12-hexaazaisowurtzitane/1-methyl-3,4,5-trinitropyrazole (CL-20/MTNP) in a 1:1 molar ratio is promising energetic material, since it combines the superior detonation performance CL-20 and good mechanical sensitivity MTNP. In order to promote its progress practical use, rapid, facile candidate large-scale manufacture method-spray drying was used prepare CL-20/MTNP cocrystal this study. The morphology, crystal structure thermodynamic behavior resulted CL-20/MTNP-SD cocrystal, raw materials prepared via solvent evaporation method (CL-20/MTNP-E) were systematically studied by scanning electron microscopy (SEM), X-ray diffraction spectroscopy (XRD) differential calorimetry (DSC), respectively. shows regular spherical shape with diameter narrowly distributed from 0.2 µm 2 µm. This morphology different rod-like CL-20/MTNP-E cocrystal. thermal similar totally materials. Additionally, initiation temperature activation energy for decomposition are slightly lower than short pulse slapper cocrystals have been investigated. spray endows ability being initiated short-duration impulse. And impact initiating threshold even commonly explosive 2,2′,4,4′,6,6′-hexanitrostilbene (HNS). result evokes prospective application as an impulse shockwave.

Language: Английский

Rational Screening of Cocrystals using Thermal Analysis: Benchmarking on Energetic Materials DOI
Nikita V. Muravyev, Леонид Л. Ферштат, Igor L. Dalinger

et al.

Crystal Growth & Design, Journal Year: 2022, Volume and Issue: 22(12), P. 7349 - 7362

Published: Oct. 25, 2022

Cocrystal design is an important and well-developed approach in the pharmaceutical industry. Energetic materials can be thought of as unique challenging objects for cocrystal engineering since abundant explosophoric functionalities prevent exploiting common supramolecular synthons. Screening formation using thermal analysis methods investigated. A few approaches from literature are combined a single procedure that allows automation, high-throughput screening, usage milligrams material. To estimate accuracy screening procedure, we compiled available data on 213 cocrystals with energetic or very similar to materials. The recommended detect 75% cases (with no false positives), according smaller sample set 28 cocrystal-forming systems. was then used screen novel among several acidic materials, ammonium hydroxylammonium salts, 3-nitro-1,2,4-triazole coformers, 13 were discovered. Then, traditional solution eight prepared, their X-ray structures reported. One discovered, complex promising material, dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (also known TKX-50) 18-crown-6, first TKX-50 reported structure so far. Overall, present unified salts; benchmarking (energetic materials) shows its high performance.

Language: Английский

Citations

18

Research progress on design, synthesis and performance of energetic polynitro hexaazaisowurtzitane derivatives: Towards improved CL-20 analogues DOI Creative Commons
Vladimir V. Parakhin, G. A. Smirnov

FirePhysChem, Journal Year: 2023, Volume and Issue: 4(1), P. 21 - 33

Published: May 25, 2023

In order to discover of high-energy materials with characteristics that surpass modern benchmarks, it is necessary study the widest range potential structures. The design energetic compounds using high-nitrogen cage scaffolds provides new opportunities. One promising representatives polycyclic multinitragen cages hexaazaisowurtzitane, since most powerful explosive CL-20 based on it. recent years, synthesis analogues has been actively developed. This review presents progress in synthesis, performance and structure-property relationship for polynitro hexaazaisowurtzitanes over past decade.

Language: Английский

Citations

11

A novel energetic cocrystal composed of CL-20 and 1-methyl-2,4,5-trinitroimidazole with high energy and low sensitivity DOI

Pengbao Lian,

Zhang Luyao,

Hongping Su

et al.

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, Journal Year: 2022, Volume and Issue: 78(2), P. 133 - 139

Published: Feb. 19, 2022

A cocrystal explosive comprising 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) and 1-methyl-2,4,5-trinitroimidazole (MTNI) (molar ratio, 1:1) was synthesized. The structure of the characterized by single-crystal X-ray diffraction. Its further determined powder diffraction, infrared spectroscopy differential scanning calorimetry which showed that its morphology different from mechanical mixture two raw materials. decomposition temperature is lower than CL-20 MTNI. calculated detonation performance slightly HMX, but has excellent sensitivity relative to CL-20, even RDX. These features make this ideal be used in applications with low-sensitivity requirements.

Language: Английский

Citations

15

Development of novel HNIW/N2 host-guest explosives with enhanced stability and performance via pressure-temperature strategy DOI
Xiaomin Song,

Donghan Jia,

Shanhu Sun

et al.

Chemical Engineering Science, Journal Year: 2025, Volume and Issue: unknown, P. 121742 - 121742

Published: April 1, 2025

Language: Английский

Citations

0

Noncovalent Modification of 4,4′-Azo-1,2,4-triazole Backbone via Cocrystallization with Polynitroazoles DOI
Feipeng Lu, Yalu Dong, Teng Fei

et al.

Crystal Growth & Design, Journal Year: 2019, Volume and Issue: 19(12), P. 7206 - 7216

Published: Nov. 5, 2019

The investigation of high-nitrogen compounds has been significant for the evolution energetic materials. Azo-bis-1,2,4-triazole (aTRz) can be an excellent backbone, owing to its characteristics: high heat formation, nitrogen content, and plane structure. Nevertheless, aTRz-based have rarely synthesized using covalent modification method, owning decomposition aTRz under harsh reaction conditions. Cocrystallization widely used as a mild efficient method modulating properties compounds. In this study, electrostatic potential (ESP) maps were theoretical guidance, four cocrystals obtained via cocrystallization. single-crystal structures these indicated that N···H–N hydrogen bonds between side atoms amino groups nitro azole driving force assembly multimers with polynitroazole Consequently, formation self-assembly was driven by other weak van der Waals forces. detonation performance increased appropriately selecting coformers. Particularly, when 4-amino-3,5-dinitro-pyrazole (ADNP) coformer, resultant cocrystal 3 high-energy density material exhibited density, velocity (8329 m s–1) pressure (28.6 GPa). Thus, in cocrystallization demonstrated effective noncovalent

Language: Английский

Citations

22

Understanding the aqueous chemistry of quinoline and the diazanaphthalenes: insight from DFT study DOI Creative Commons
Obieze C. Enudi, Hitler Louis, Moses M. Edim

et al.

Heliyon, Journal Year: 2021, Volume and Issue: 7(7), P. e07531 - e07531

Published: July 1, 2021

Abstract

The inter-fragment interactions at various binding sites and the overall cluster stability of quinolone (QNOL), cinnoline (CNOL), quinazoline (QNAZ), quinoxaline (QNOX) complexes with H2O were studied using density functional theory (DFT) approach. adsorption H-bond energies, energy decomposition mechanism was considered to determine relative stabilization status clusters. Scanning tunneling microscopy (STM), natural bonding orbitals (NBO) charge expose electronic distribution interaction between fragments. feasibility formations also by considering their thermodynamic properties. Results from studies confirmed actual molecules on studied, QNOX clusters exhibiting best adsorptions. Charge analysis (CDA) revealed significant transfer substrate fragment in most complexes, except QNOL, CNOL QNAZ position 4, where much charges are back-donated substrate. O---H bonds discovered be stronger than counterpart N---H whilst polarity indices as more polar covalent bonds. Thermodynamic considerations that formation process all endothermic (+ve ΔHf) non-spontaneous ΔGf).

Language: Английский

Citations

17

Synthesis of the microspheric cocrystal CL-20/2,4-DNI with high energy and low sensitivity by a spray-drying process DOI
Jianchao Liu,

Zhenzhan Yan,

Dian-Peng Chi

et al.

New Journal of Chemistry, Journal Year: 2019, Volume and Issue: 43(44), P. 17390 - 17394

Published: Jan. 1, 2019

A novel microspheric cocrystal consists of a 1 : molar ratio CL-20 and 2,4-DNI was synthesized by spray-drying process, utilizing our self-developed equipment which is more economic, productive green.

Language: Английский

Citations

19

Theoretical studies on the surface property, thermal behaviors, stability, and disassembly process of HMX/DMF cocrystal DOI
Kun Wang, Weihua Zhu

Computational Materials Science, Journal Year: 2020, Volume and Issue: 178, P. 109643 - 109643

Published: March 19, 2020

Language: Английский

Citations

13

1,3,4‐Oxadiazole Bridges: A Strategy to Improve Energetics at the Molecular Level DOI
Jinchao Ma, Ajay Kumar Chinnam, Guangbin Cheng

et al.

Angewandte Chemie, Journal Year: 2020, Volume and Issue: 133(10), P. 5557 - 5564

Published: Dec. 5, 2020

Abstract Many energetic materials synthesized to date have limited applications because of low thermal and/or mechanical stability. This limitation can be overcome by introducing structural modifications such as a bridging group. In this study, series 1,3,4‐oxadiazole‐bridged furazans was prepared. Their structures were confirmed 1 H and 13 C NMR, infrared, elemental, X‐ray crystallographic analyses. The stability, friction sensitivity, impact detonation velocity, pressure evaluated. hydroxylammonium salt 8 has an excellent performance ( D =9101 m s −1 , P =37.9 GPa) insensitive properties (IS=17.4 J, FS=330 N), which show its great potential high‐performance explosive. Using quantum computation crystal structure analysis, the effect introduction 1,3,4‐oxadiazole moiety on molecular reactivity difference between sensitivities stabilities mono‐ bis‐1,3,4‐oxadiazole bridges are considered. synthetic method for systematic study compounds provide theoretical basis future energetics design.

Language: Английский

Citations

13

Supramolecular self-assembly of micro spherical CL-20/TNT energetic Co-crystal DOI
Changping Guo, Yanfang Zhu, Yingjie Hu

et al.

Materials Chemistry and Physics, Journal Year: 2023, Volume and Issue: 309, P. 128366 - 128366

Published: Aug. 28, 2023

Language: Английский

Citations

5