Some Novel High Energy Materials for Improved Performance**

Zeitschrift für anorganische und allgemeine Chemie, Год журнала: 2021, Номер 647(19), С. 1856 - 1882

Опубликована: Май 21, 2021

Abstract High Energy Materials (HEMs) is a generic/umbrella term which used for explosives, propellants & pyrotechnics and form an integral part of almost all weapon systems. A large number HEMs have been reported in the literature last few decades. This review paper discusses these light new classification explosives proposed by Agrawal: Thermally stable or Heat‐resistant performance (high density high velocity detonation) Melt‐Castable Insensitive (IHEs), Energetic binders plasticizers Novel energetic materials synthesized with use dinitrogen pentoxide (N 2 O 5 ) technology. also critically examines from angles scalability, processability, safety, reliability order to ascertain their potential applications. In end, problems associated currently available likely solutions areas further research are highlighted.

Язык: Английский

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Review on the Synthesis and Performance for 1,3,4‐Oxadiazole‐Based Energetic Materials

Propellants Explosives Pyrotechnics, Год журнала: 2021, Номер 46(6), С. 860 - 874

Опубликована: Апрель 23, 2021

Abstract Energetic materials have been widely used in both military and civilian fields. The development of new high‐energy with improved performance enhanced stability is critical for promoting future space applications. Recently, researchers the field energetic paid significant attention to oxadiazole‐based compounds, among which 1,3,4‐oxadiazole demonstrates moderate energy levels better stability, owing absence readily cleaved N−O bonds compared other oxadiazole isomers, such as 1,2,4‐oxadiazole 1,2,5‐oxadiazole. Therefore, an exceptional explosophoric motif efficient compromise between several outstanding achieved based on combination units various functional groups or rings, polynitrobenzene, furazan, pyrazole, itself. This review provides overview 1,3,4‐oxadiazole‐based during past few years, outlines their synthesis performance, contrasts them conventional materials. Owing convenience synthetic routes excellent properties, skeleton may be considered next‐generation high‐performance specifically heat‐resistant explosives insensitive explosives.

Язык: Английский

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Design and Performance Studies on Series of Tetrazole-Based Ultra-High-Energy Density High-Nitrogen Heterocyclic Power Systems

Energies, Год журнала: 2025, Номер 18(7), С. 1609 - 1609

Опубликована: Март 24, 2025

The innovation of energy storage technology and its solutions for energetic materials is an important direction in the current field. Hence, series tetrazole-based ultra-high-energy-density high-nitrogen heterocyclic power compounds were designed their characteristics safety performances evaluated by density functional theory (DFT). results indicate that type, number, position substituents have a significant effect on comprehensive performance these compounds. Research electronic features shows mono-substituents N atom connecting two tetrazole rings, with more H atoms ring, less are beneficial stability discussion indicates B1(N-(1-nitro-1H-tetrazol-5-yl)-N-(1H-tetrazol-5-yl)nitramide), B7(N’-(1-nitro-1H-tetrazol-5-yl)-N’-(1H-tetrazol-5-yl)nitric hydrazide), B8(N-(1-(nitroamino)-1H-tetrazol-5-yl)-N-(1H-tetrazol-5-yl)nitramide), C1(5,5′-(hydrazine-1,1-diyl)bis(1-nitro-1H-tetrazole)), C4(N,N-bis(1-nitro-1H-tetrazol-5-yl)nitramide), C6(N-(1-amino-1H-tetrazol-5-yl)-N-(1-nitro-1H-tetrazol-5-yl)nitramide) possess outstanding concerning density, heat formation, detonation heat, velocity pressure, oxygen balance, impact sensitivity, can be screened as candidates high-energy-density expected to provide new progress technologies

Язык: Английский

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Nitro-, Cyano-, and Methylfuroxans, and Their Bis-Derivatives: From Green Primary to Melt-Cast Explosives

Molecules, Год журнала: 2020, Номер 25(24), С. 5836 - 5836

Опубликована: Дек. 10, 2020

In the present work, we studied in detail thermochemistry, thermal stability, mechanical sensitivity, and detonation performance for 20 nitro-, cyano-, methyl derivatives of 1,2,5-oxadiazole-2-oxide (furoxan), along with their bis-derivatives. For all species studied, also determined reliable values gas-phase formation enthalpies using highly accurate multilevel procedures W2-F12 and/or W1-F12 conjunction atomization energy approach isodesmic reactions domain-based local pair natural orbital (DLPNO) modifications coupled-cluster techniques. Apart from this, proposed benchmark furoxan a number its (azo)bis-derivatives. Additionally, reported previously unknown crystal structure 3-cyano-4-nitrofuroxan. Among monocyclic compounds, 3-nitro-4-cyclopropyl dicyano outperformed trinitrotoluene, melt-cast explosive, exhibited decent stability (decomposition temperature >200 °C) insensitivity to stimuli while having notable volatility low melting points. turn, 4,4′-azobis-dicarbamoyl is as substitute pentaerythritol tetranitrate, brisant high explosive. Finally, application prospects 3,3′-azobis-dinitro furoxan, one most powerful energetic materials synthesized up date, are limited due tremendously sensitivity this compound. Overall, investigated comprise multipurpose green materials, including primary, secondary, melt-cast, low-sensitive explosives, an liquid.

Язык: Английский

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Synthetic Strategies Toward Nitrogen-Rich Energetic Compounds Via the Reaction Characteristics of Cyanofurazan/Furoxan

Frontiers in Chemistry, Год журнала: 2022, Номер 10

Опубликована: Март 17, 2022

The structural units of amino-/cyano-substituted furazans and furoxans played significant roles in the synthesis nitrogen-rich energetic compounds. This account focused on synthetic strategies toward compounds through transformations based cyanofurazan/furoxan structures, including 3-amino-4-cyanofurazan, 4-amino-3-cyano furoxan, 3,4-dicyanofurazan, 3,4-dicyanofuroxan. seven kinds compounds, such as azo (azoxy)-bridged, ether-bridged, methylene-bridged, hybrid furazan/furoxan-tetrazole–based, tandem furoxan–based, furazan-isofurazan–based, furoxan-isoxazole–based fused framework–based were fully reviewed, with corresponding reaction mechanisms aromatic frameworks examples using to create high substances highlighted discussed. properties typical had also been compared summarized.

Язык: Английский

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Predicting the Melting Point of Energetic Molecules Using a Learnable Graph Neural Fingerprint Model

The Journal of Physical Chemistry A, Год журнала: 2023, Номер 127(19), С. 4328 - 4337

Опубликована: Май 4, 2023

Melting point prediction for organic molecules has drawn widespread attention from both academic and industrial communities. In this work, a learnable graph neural fingerprint (GNF) was employed to develop melting model using dataset of over 90,000 molecules. The GNF exhibited significant advantage, with mean absolute error (MAE) 25.0 K, when compared other featurization methods. Furthermore, by integrating prior knowledge through customized descriptor set (i.e., CDS) into GNF, the accuracy resulting model, GNF_CDS, improved 24.7 surpassing performance previously reported models wide range structurally diverse compounds. Moreover, generalizability GNF_CDS significantly decreased MAE 17 K an independent containing melt-castable energetic This work clearly demonstrates that is still beneficial modeling molecular properties despite powerful learning capability networks, especially in specific fields where chemical data are lacking.

Язык: Английский

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Heterocyclic Nitrilimines and Their Use in the Synthesis of Complex High-Nitrogen Materials

Inorganic Chemistry, Год журнала: 2021, Номер 60(11), С. 7607 - 7611

Опубликована: Май 10, 2021

We show the ability of a nitrilimine prepared from 3-amino-5-nitro-1,2,4-triazole to undergo various cyclization and rearrangement reactions, giving beautiful diversity nitrogen-rich heterocyclic products. This chemistry includes first with diazonium species, tetrazole, previously unknown transformation, as well leading creation several new energetic materials backbones not available by traditional techniques. New were characterized both chemically (multinuclear NMR, IR, mass spectrometry, elemental analysis) energetically, sensitivities performances reported.

Язык: Английский

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Copper(II) Dicyanamide Complexes with N‐Substituted Tetrazole Ligands – Energetic Coordination Polymers with Moderate Sensitivities

ChemPlusChem, Год журнала: 2020, Номер 85(4), С. 769 - 775

Опубликована: Март 23, 2020

Abstract Following the useful concept of energetic coordination compounds (ECC), copper(II) dicyanamide was used as a building block for synthesis eight new complexes. As ligands, six different N ‐substituted tetrazoles were applied, leading to formation high‐nitrogen containing The obtained characterized in detail by single crystal well powder XRD, IR, EA, DTA, and TGA. In addition, sensitivities towards impact friction determined with BAM standard techniques sensitivity electrostatic discharges. All show moderate ( IS >6, FS >80 N) properties but differ their polymeric structures forming chains or layers up 3D networks.

Язык: Английский

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Ranking explosive sensitivity with chemical kinetics derived from molecular dynamics simulations

Theoretical and computational chemistry, Год журнала: 2022, Номер unknown, С. 347 - 367

Опубликована: Янв. 1, 2022

Язык: Английский

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Monosubstituted Polynitroalkoxy‐1,2,4,5‐Tetrazines: A New Family of Melt‐Castable Energetic Materials

Propellants Explosives Pyrotechnics, Год журнала: 2021, Номер 47(3)

Опубликована: Дек. 14, 2021

Abstract Several new energetic low‐melting monosubstituted polynitroalkoxy‐1,2,4,5‐tetrazines have been synthesized. Their thermal stability has investigated by the methods of isothermal and non‐isothermal kinetics. These molecules display good stability: trinitroethoxytetrazine can be safely kept in molten state for about a week, dinitro‐fluoroethoxy derivative is significantly more stable. The volatility studied compounds increases series substituents as (NO 2 ) 3 CCH O<F(NO O<CH O. vapor pressure over liquid fluorine turned out to times less than trinitroazetidine (TNAZ). combustion rates synthesized explosives tetrazine series, well other volatiles like TNT, are controlled reactions flame (gas‐phase mechanism). It was shown that trinitro fluorodinitro derivatives most fully meet requirements melt‐castable explosives.

Язык: Английский

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