Tri-explosophoric groups driven fused energetic heterocycles featuring superior energetic and safety performances outperforms HMX

Nature Communications, Год журнала: 2022, Номер 13(1)

Опубликована: Сен. 28, 2022

The design and synthesis of novel energetic compounds with integrated properties high density, energy, good thermal stability sensitivities is particularly challenging due to the inherent contradiction between energy safety for compounds. In this study, a structure 4-amino-7,8-dinitropyrazolo-[5,1-d] [1,2,3,5]-tetrazine 2-oxide (BITE-101) designed synthesized in three steps. With help complementary advantages different explosophoric groups diverse weak interactions, BITE-101 superior benchmark explosive HMX all respects, including higher density 1.957 g·cm

Язык: Английский

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Thermally tailoring magnetic molecular sponges through self-propagating combustion to tune magnetic-dielectric synergy toward high-efficiency microwave absorption and attenuation

Advanced Composites and Hybrid Materials, Год журнала: 2023, Номер 6(1)

Опубликована: Фев. 1, 2023

Язык: Английский

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MLMD: a programming-free AI platform to predict and design materials

npj Computational Materials, Год журнала: 2024, Номер 10(1)

Опубликована: Март 21, 2024

Abstract Accelerating the discovery of advanced materials is crucial for modern industries, aerospace, biomedicine, and energy. Nevertheless, only a small fraction are currently under experimental investigation within vast chemical space. Materials scientists plagued by time-consuming labor-intensive experiments due to lacking efficient material strategies. Artificial intelligence (AI) has emerged as promising instrument bridge this gap. Although numerous AI toolkits or platforms science have been developed, they suffer from many shortcomings. These include primarily focusing on property prediction being unfriendly programming experience, especially performing poorly with limited data. Here, we developed MLMD, an platform design. It capable effectively discovering novel high-potential properties end-to-end, utilizing model inference, surrogate optimization, even working in situations data scarcity based active learning. Additionally, it integrates analysis, descriptor refactoring, hyper-parameters auto-optimizing, prediction. also provides web-based friendly interface without need can be used anywhere, anytime. MLMD dedicated integration experiment/computation design, accelerate new desired one multiple properties. demonstrates strong power direct various (perovskites, steel, high-entropy alloy, etc). will essential tool facilitate advancement informatics.

Язык: Английский

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Construction and Modification of Nitrogen-Rich Polycyclic Frameworks: A Promising Fused Tricyclic Host–Guest Energetic Material with Heat Resistance, High Energy, and Low Sensitivity

ACS Applied Materials & Interfaces, Год журнала: 2024, Номер 16(27), С. 35232 - 35244

Опубликована: Июнь 25, 2024

The construction and modification of novel energetic frameworks to achieve an ideal balance between high energy density good stability are a continuous pursuit for researchers. In this work, fused [5,6,5]-tricyclic framework was utilized as the host encapsulate oxidant molecules first time. A series new pyridazine-based [5,6] [5,6,5] polycyclic nitrogen-rich skeletons their derivatives were designed synthesized. Two strategies, amino oxidation host-guest inclusion, used modify skeleton in only one step. All compounds exhibit comprehensive properties (

Язык: Английский

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Micro-mechanism of interaction between components of perovskite energetic material ABX3 on structure and sensitivity: DFT study

Applied Materials Today, Год журнала: 2025, Номер 42, С. 102593 - 102593

Опубликована: Янв. 12, 2025

Язык: Английский

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Series of Azido and Fused-Tetrazole Explosives: Combining Good Thermal Stability and Low Sensitivity

ACS Applied Materials & Interfaces, Год журнала: 2022, Номер 14(34), С. 39091 - 39097

Опубликована: Авг. 22, 2022

The introduction of azido groups into the energetic skeleton has advantages increasing energy level. In this work, a series compounds with good stability and low sensitivity as well tetrazole-fused based on salts are synthesized. detonation pressures velocities these new fall in ranges 18.9-27.3 GPa 7153-8450 m s-1, respectively. velocity potassium 3, 6, 7 7810, 7153, 7989 Also, their decomposition temperatures (244, 237, 240 °C, respectively) higher than that traditional explosive RDX (204 °C). Notably, two representative 2 5 possess temperature (2: 196 °C 5: 178 °C) overall properties D = 8129 s-1 P 26.6 8336 27.3 GPa) relativity lower sensitivities IS 12 J FS N 10 144 N) primary 2-diazo-4,6-dinitrophenol (Td 157 6900 24.7 GPa, 1 J, N). Moreover, initiation capacity was also assessed through tests. results indicate could be promising environmentally friendly explosive.

Язык: Английский

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Trinitromethyl-Substituted 1H-1,2,4-Triazole Bridging Nitropyrazole: A Strategy of Utterly Manipulable Nitration Achieving High-Energy Density Material

ACS Applied Materials & Interfaces, Год журнала: 2024, Номер unknown

Опубликована: Апрель 29, 2024

Nitro groups have been demonstrated to play a decisive role in the development of most powerful known energetic materials. Two trinitromethyl-substituted 1H-1,2,4-triazole bridging nitropyrazoles were first synthesized by straightforward routes and characterized chemical (MS, NMR, IR spectroscopy, single-crystal X-ray diffraction) experimental analysis (sensitivity toward friction, impact, differential scanning calorimetry-thermogravimetric test). Their detonation properties (detonation pressure, velocity, etc.) predicted EXPLO5 package based on crystal density calculated heat formation with Gaussian 09. These new trinitromethyl triazoles found show suitable sensitivities, high density, highly positive formation. The combination exceedingly performances superior those HMX (1,3,5,7-tetranitrotetraazacyclooctane), its preparation highlights compound 8 as promising high-energy material (HEDM). This work supports effectivity utterly manipulable nitration provides generalizable design synthesis strategy for developing HEDMs.

Язык: Английский

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Advanced ultra heat-resistant explosives with multiple heterocyclic skeletons of hydrogen bond network

Journal of Materials Chemistry A, Год журнала: 2024, Номер 12(36), С. 24188 - 24194

Опубликована: Янв. 1, 2024

H4 ( T d = 365 °C, D 8844 m s −1 ) synthesized in this work possesses both super heat resistance and high explosive properties, strongly supporting it as a candidate for advanced ultra heat-resistant explosives.

Язык: Английский

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Synergistic reaction kinetics of Pt single atoms/MoS2 and nanoparticles for energy-saving hydrogen production assisted by green electrosynthesis of azotetrazolate compound

Chemical Engineering Journal, Год журнала: 2023, Номер 475, С. 146303 - 146303

Опубликована: Сен. 28, 2023

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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