Application of co-crystallization method for the production of ammonium perchlorate/ammonium nitrate oxidizer for solid rocket propellants

Chemical Engineering Journal, Год журнала: 2024, Номер 487, С. 150654 - 150654

Опубликована: Март 24, 2024

Язык: Английский

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Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH₃, PH₃and NH₃gases

RSC Advances, Год журнала: 2023, Номер 13(20), С. 13624 - 13641

Опубликована: Янв. 1, 2023

A magnesium-decorated graphene quantum dot (C24H12-Mg) surface has been examined theoretically using density functional theory (DFT) computations at the ωB97XD/6-311++G(2p,2d) level of to determine its sensing capability toward XH3 gases, where X = As, N and P, in four different phases: gas, benzene solvent, ethanol solvent water. This research was carried out phases order predict best possible phase for adsorption toxic gases. Analysis electronic properties shows that energy gap follows NH3@C24H12-Mg < PH3@C24H12-Mg AsH3@C24H12-Mg. The results obtained from studies show all calculated energies are negative, indicating nature is chemisorption. can be arranged an increasing trend performance noted gas compared other studied counterparts. interaction between adsorbed gases surfaces a non-covalent nature, as confirmed by atoms-in-molecules (QTAIM) interactions (NCI) analysis. overall suggest we infer C24H12-Mg more efficient AsH3 than PH3 NH3.

Язык: Английский

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

Inorganic Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Янв. 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.

Язык: Английский

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Two Novel CL-20 Cocrystals with Different Performances Obtained by Molecular Similarity Combined with Hydrogen Bonding Pairing Energy: An Effective Strategy to Design and Screen Energetic Cocrystals

Crystal Growth & Design, Год журнала: 2024, Номер 24(5), С. 1977 - 1986

Опубликована: Фев. 17, 2024

The development of energetic cocrystals currently faces a significant challenge in effectively screening cocrystals. In this study, simple and effective method was utilized to evaluate the possibility cocrystal formation between CL-20 (2,4,6,8,10,12-hexanitrohexaazaisowurtzitane) azole isomers. This combined molecular similarity with hydrogen bonding pairing energy. As result, two novel cocrystals, namely, (1) 1:2 CL-20/3,4-MDNP (1-methyl-3,4-dinitropyrazole) (2) 2:1 CL-20/3,5-MDNP (1-methyl-3,5-dinitropyrazole), were successfully prepared through solvent evaporation. It is worth noting that 2 exhibits desirable safety detonation properties, making it potential high-energy insensitive explosive substitute for RDX (1,3,5-trinitro-1,3,5-triazacyclohexane). Additionally, work provides feasible rapidly simultaneously offers further insights into design mechanism

Язык: Английский

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Progress in Energy−Safety Balanced Cocrystallization of Four Commercially Attractive Nitramines

Crystal Growth & Design, Год журнала: 2024, Номер 24(17), С. 7361 - 7388

Опубликована: Авг. 19, 2024

In 2011, cocrystallization of energetic materials became a hot topic and pathway to overcome the energy−safety contradiction; especially for commercially attractive nitramines, it first preference researchers. The present review focuses on energetic−energetic four CL20, HMX, BCHMX, RDX, structural aspects these cocrystals, their influence thermochemical detonation properties. Cocrystallization has proven be crystal engineering technique achieve safety morphological suitability cocrystals (EECCs). Overall, in most cases, impact sensitivities EECCs are decreased, this is phenomenal change; however, needed adjust with properties slightly, negligible if coformer (EMs) properly chosen. There other notable variations morphologies packing crystals, including key such as relatively high density melting point. These changes occur due binding energy, trigger bond length, cohesive energy during cocrystallization. Researchers highly focused nitramines; earlier reported methods lacking selectivity scalability. When comes adoption industrial scale production EECCs, more difficult. We conducted thorough literature survey. Also we discussed about recently developed VPSZ coagglomeration method, which provides huge opportunity tune performance existing easy up level.

Язык: Английский

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Combination of Nitrogen-Rich Skeleton and Coordination Group: Synthesis of a High-Energy Primary Explosive Based on 1H-Tetrazole-5-Carbohydrazide

Defence Technology, Год журнала: 2023, Номер 31, С. 271 - 277

Опубликована: Фев. 25, 2023

The high energy coordination compounds Cu(TZCA)2(ClO4)2 (ECCs-1) was prepared by 1H-tetrazole-5-carbohydrazide (TZCA) with a skeleton and strong ability group. At the same time, reaction activity of ligand explored, single crystal structure it intermediate were obtained. structures all substances characterized IR EA. And composition ECCs-1 are confirmed ESP, AC, SEM ICP-OES. Physical chemical properties tests show that has an acceptable thermal stability (Td = 177°C) extremely sensitive mechanical stimulation (IS 1 J, FS 5 N). comprehensive performance test results excellent initiation ability. In addition, decomposition mechanism is explored from two aspects experiment theoretical calculation.

Язык: Английский

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Regulating the Coordination Environment by Using Isomeric Ligands: Enhancing the Energy and Sensitivity of Energetic Coordination Compounds

Inorganic Chemistry, Год журнала: 2023, Номер 62(42), С. 17417 - 17424

Опубликована: Окт. 12, 2023

Transforming the energy storage structure is an effective approach to achieve a balance between detonation performance and sensitivity of energetic compounds, with goal high low sensitivity. Building upon previous work, this study employed isomeric compound 1H-pyrazole-3-carbohydrazide (3-PZCA) as ligand creatively designed coordination (ECC) Ag(3-HPZCA)2(ClO4)3 (ECC-1). It novel material dual ionic salts which represents first report such in Ag(I)-based ECCs. With its unique structures, ECC-1 exhibits larger [ClO4-] content, higher oxygen constant (OB = 0%), superior mechanical (IS 13 J FS 40 N). Theoretical calculations indicate that has compared work. Furthermore, explosive experiment testing results demonstrate it can be ignited by lower-threshold lasers possesses excellent initiation capability power, making suitable not only primary but also secondary explosive.

Язык: Английский

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Novel approach for preparation of the energy-safety balanced cocrystals of attractive nitramines via coagglomeration

FirePhysChem, Год журнала: 2024, Номер 4(4), С. 283 - 294

Опубликована: Март 6, 2024

Co-agglomeration unique crystal engineering approach; in which the co-precipitated micro-particles of nitramines with other energetic materials co-agglomerated by slurry method; to modify properties attractive like CL20, HMX, BCHMX, and RDX etc. The interesting structural modifications newly prepared crystals (CACs) one are discussed here. There notable variations morphologies packing crystals, including key relatively high density, melting point, impact sensitivity, detonation properties. These CACs overwhelming majority showing co-crystals. Apart from these aspects, co-agglomeration provides a huge opportunity tune performance existing is easy scale-up for industrial level. preliminary results also suggest that chemical factors involved preparation have tremendous improvements than conventional crystallization. With technological optimization this method can be employable scale production.

Язык: Английский

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Current Advances in Synthesis of Pyrazole Derivatives: An Approach Toward Energetic Materials

Journal of Heterocyclic Chemistry, Год журнала: 2024, Номер unknown

Опубликована: Окт. 2, 2024

ABSTRACT Pyrazole derivatives are strategic structural motifs due to their proven utility in preparing chemicals biological, pharmaceutical, photophysical, technological, and industrial fields; therefore, syntheses of pyrazole‐containing compounds highly desirable. Some nitrogen‐rich pyrazoles, specifically nitrated posing high density moderate thermal stability, have been used as energetic since a amount energy is stored structures that can be released quickly with detonation power under external stimuli (i.e., thermal, impact, friction). These good capacity sensitivity explosives, propellants, pyrotechnics applications eco‐friendly ways. Therefore, this contribution focuses on recent illustrative examples regarding the (i) synthesis reactivity especially works last decade, highlighting (ii) analyze scope.

Язык: Английский

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The intriguing case of cyclic triimidazole: an emerging scaffold for the preparation of multiemissive, bio-medical and hybrid inorganic-organic materials

Journal of Materials Chemistry C, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

Cyclic triimidazole, TT , is an emerging scaffold to prepare multiemissive organic and coordination systems be exploited in various fields. TTs with dual emission, RTP from aqueous aggregates, mechanochromism vapochromism are discussed here.

Язык: Английский

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