Trailblazing 3D MOFs Featuring 1,2,4‐Dinitrimino Triazole: Redefining Energetic Materials and Iodine Encapsulation

Advanced Functional Materials, Год журнала: 2024, Номер unknown

Опубликована: Авг. 12, 2024

Abstract The quest for high‐performance energetic materials defense and aerospace has intensified, focusing on balancing energy output safety. This study presents the synthesis of 3D metal‐organic frameworks (EMOFs) [Na 3 (DNT)(H 2 O)] n ( Na‐MOF ), [K (DNT) (H K‐MOF [Cs (DNT)] Cs‐MOF ) using 1,2,4‐dinitrimino triazole through a hydrothermal process. synthesized EMOFs are characterized infrared spectroscopy, powder X‐ray diffraction, scanning electron microscopy (SEM), elemental analysis, thermogravimetric analysis differential calorimetry, structures confirmed via single‐crystal revealing with crystal densities 2.15, 2.16, 2.86 g cm −3 , respectively. Among them, exhibits excellent detonation performance (VOD = 8900 m s −1 DP 26.21 GPa), high thermal stability (T d 369 °C), insensitivity to impact friction (IS 40 J, FS 360 N). displays balanced mechanical properties, while though moderate in performance, shows significant potential pyrotechnic applications, producing bright red flame. Intermolecular interactions analyzed Hirshfeld surface, 2D fingerprint, SEM analyses, enhancing understanding particle size morphology. also demonstrates iodine encapsulation capacity, positioning it as replacement traditional like RDX heat‐resistant explosives such HNS, comparability PYX.

Язык: Английский

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Elaborating NH-Bridged Nitrogen-Rich Energetic Materials via Base-Mediated Dimroth Rearrangement: Synthesis, Characterization, and Performance Study

The Journal of Organic Chemistry, Год журнала: 2024, Номер 89(11), С. 8192 - 8200

Опубликована: Май 23, 2024

The pursuit of heat-resistant energetic materials featuring high thermostability and energy has gained keen interest in recent years owing to their use coal mining aerospace domains. In this study, we synthesized 4-((4,6-diamino-1,3,5-triazin-2-yl) amino)-1

Язык: Английский

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Azo Pyrazole Carboxylic Derivatives for Potential Energetic Materials

Crystal Growth & Design, Год журнала: 2024, Номер 24(15), С. 6292 - 6299

Опубликована: Июль 25, 2024

Ideal energetic materials require high densities, favorable thermal stability, high-energetic characteristics, low sensitivity to impact and friction, safe environmental compatibility. Moreover, in view of the need for large-scale production, synthesis routes must be as short possible. In this study, novel low-sensitivity compounds 5,5′-(diazene-1,2-diyl)bis(3-(1H-tetrazol-5-yl)-1H-pyrazole-4-carbonitrile) (4), 1,2-bis(3-carboxy-4-nitro-1H-pyrazol-5-yl)diazene-1-oxide (5), 5,5′-(diazene-1,2-diyl)bis(3-(1H-tetrazol-5-yl)-1H-pyrazole-4-carboxylic acid) (6) were simply efficiently synthesized by cycloaddition nitration reactions. For sake exploring their potential materials, elemental analysis, multinuclear NMR spectroscopy, infrared single-crystal X-ray diffraction applied investigate properties such compounds. The calculated detonation 4−6 (7480−8190 m·s−1) are superior that traditional explosive TNT (6881 m·s−1). addition, have higher decomposition temperatures (Td = 212−260 °C) than RDX 204 °C). Meanwhile, 5 6 also lower mechanical sensitivities (IS 40 J, FS > 360 N) 7.5 120 N). results showed azo pyrazole carboxylic acid derivatives could used materials.

Язык: Английский

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3-(3,5-Dinitrophenyl)-5-amino-1,2,4-oxadiazole：Synthesis, Structure and Properties of a Novel Insensitive Energetic Material

CrystEngComm, Год журнала: 2024, Номер 26(19), С. 2491 - 2497

Опубликована: Янв. 1, 2024

A novel heat-resistant energetic compound 3-(3,5-dinitrophenyl)-5-amino-1,2,4-oxadiazole with low mechanical sensitivity on the basis of combining dinitrobenzene and aminooxadiazole was synthesized through a simple method in this work.

Язык: Английский

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Constructing Layered Structure Amidine-Based Pentazolate Salts with Low Sensitivity

CrystEngComm, Год журнала: 2024, Номер 26(30), С. 4114 - 4120

Опубликована: Янв. 1, 2024

A series of layered structure, low sensitivity cyclo-N 5 − salts based on amidine were synthesized.

Язык: Английский

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Data-Driven Combinatorial Design of Highly Energetic Materials

Accounts of Materials Research, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 4, 2024

ConspectusIn this Account, we present a comprehensive overview of recent advancements in applying data-driven combinatorial design for developing novel high-energy-density materials. Initially, outline the progress energetic materials (EMs) development within framework four scientific paradigms, with particular emphasis on opportunities afforded by evolution computer and data science, which has propelled theoretical EMs into new era development. We then discuss structural features typical such as TNT, RDX, HMX, CL-20, namely, "scaffolds + functional groups" characteristic, underscoring efficacy approach constructing EMs. It been discerned that those modifications to scaffolds are primary driving force behind enhancement EMs' properties.Subsequently, introduce three distinct strategies EMs, each different scaffold construction. These follows: (1) known strategy identify fused cyclic containing oxazole or oxadiazole structures from other fields via database screening employ high-throughput groups (and oxadiazole)-based EMs; (2) semiknown construct integrating realize bridged through combination groups; (3) unknown build caged models quantitative characterization, database, substituting atoms substructures, combine zero oxygen balance Employing proposed strategies, capacity reaches an impressive scale 107 molecules, significantly increasing probability obtaining high-performance Furthermore, incorporation property assessment based machine learning density theory achieved between computational accuracy speed. Statistical analysis virtual revealed advantages bicyclic tri- tetrasubstituted position construction high-energy easily synthesizable Additionally, have successfully applied multifunctional modular materials, resulting successful synthesis target compounds, validating effectiveness approaches.Lastly, current state and, light multifaceted criteria required explore feasibility multiobjective optimization methods Pareto optimization. Moreover, envision application generative subsequent anticipate Account will provide valuable insights integration technologies methodologies could play increasingly significant role future discovery

Язык: Английский

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Strategies for molecular construction and performance regulation of heat-resistant energetic materials: An overview

Progress in Natural Science Materials International, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 1, 2024

Язык: Английский

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