Review of the decomposition and energy release mechanisms of novel energetic materials

Chemical Engineering Journal, Год журнала: 2024, Номер 483, С. 149202 - 149202

Опубликована: Янв. 29, 2024

Язык: Английский

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Pyrazine 1,4-Dioxide is a Prolific Cocrystal Former and Energetic Material Itself

Crystal Growth & Design, Год журнала: 2024, Номер 24(2), С. 741 - 746

Опубликована: Янв. 2, 2024

Pyrazine 1,4-dioxide (PZDO) is a chemical frequently employed as coformer in cocrystal design. It has two N-oxide fragments that signify potential hazards, but we found no information about it prior literature. Therefore, investigate the thermal behavior, thermochemical properties, and mechanical sensitivity of title compound. We demonstrate material explodes standard impact tests at certain drop energy. By level its computed energetic potential, PZDO approaches benchmark trinitrotoluene. screened ten materials for formation with using analysis methods predicted three novel cocrystals. However, failed to grow X-ray quality crystals by conventional approach due significantly differing solubility other components common solvents. Two suitable coarse cocrystals 3,4-dinitropyrazole/PZDO 3,5-dinitropyrazole/PZDO were finally prepared resublimation (vacuum recondensation preformed comelt), structure reported. Overall, characterize an highlight risks associated The preparation via gas phase route, although laborious, may be effective when traditional (via solution) fails.

Язык: Английский

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Experimental detection of the diamino-pentazolium cation and theoretical exploration of derived high energy materials

Scientific Reports, Год журнала: 2024, Номер 14(1)

Опубликована: Май 2, 2024

In this work, we realized the detection of diamino-pentazolium cation (DAPZ+) in reaction solution experimentally and proved it to be meta-diamino-pentazole based on transition state theory. Quantum chemical methods were used predict its spectral properties, charge distribution, stability aromaticity. Considering that DAPZ+ has excellent detonation was further explored by assembling with N5-, N3- C(NO2)3- anions, respectively. The results show a strong interaction between three which will have positive effect stability. Thanks high enthalpy formation density, calculated properties systems are exciting, especially [DAPZ+][N5-] (D: 10,016 m·s-1; P: 37.94 GPa), whose actual velocity may very likely exceed CL-20 9773 m·s-1). There is no doubt work become precursor for theoretical exploration new polynitrogen ionic compounds.

Язык: Английский

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Taming cyclo-pentazolate anions with a hydrogen-bonded organic framework

Communications Materials, Год журнала: 2024, Номер 5(1)

Опубликована: Март 7, 2024

Abstract Because of its high energy, aromaticity, and carbon- hydrogen-free structure, the cyclo -pentazolate anion ( c -N 5 - ) has attracted increased attention as a potential polynitrogen structural unit for research next-generation energy density materials. However, poor thermal stability -based compounds become an important factor restricting their development. Here, we show that hydrogen-bonded organic framework (HOF) self-assembles with stabilizes , situated in pores resulting through formation symmetrical hydrogen bonds main stabilizing factors. These factors result onset decomposition temperature 153 °C @HOF portion, which exceeds stabilities generally observed derivatives below 135 °C. We envisage further materials enhanced better performance will be developed future.

Язык: Английский

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Enhancing Stability in Polynitrogen Compounds: Mechanisms and Strategies

Crystal Growth & Design, Год журнала: 2023, Номер 23(11), С. 8076 - 8086

Опубликована: Окт. 16, 2023

Polynitrogen energetic materials have become an important branch of high-energy-density materials. In this work, a theoretical exploration structures and thermal stability in polynitrogen compounds N6, N8, N10 was conducted based on synthesized azide pentazolate compounds. By employing wave function analyses kinetic simulations, the equilibrium geometries, properties bonds, indices to represent aromaticity were explored represented. addition, their crystal predicted, decomposition processes products ab initio molecular dynamics (AIMD) simulations transition-state calculations carried out. Moreover, barrier can be significantly increased by forming complexes with HMX CL-20. Compounds HMX–1, HMX–4, CL-20–1, CL-20–4 showed satisfactory compared salts. These research results provide support possibilities for synthesis

Язык: Английский

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Insight into the Stability of Pentazolyl Derivatives based on Covalent Bond

ChemPhysChem, Год журнала: 2024, Номер 25(12)

Опубликована: Май 9, 2024

Abstract Pentazole is regarded as a unique inorganic molecule that possess organic heterocyclic structure. Therefore, the research on pentazolyl derivatives represents cutting‐edge direction in both contemporary chemistry and chemistry. Moreover, their synthesis most significant topic field of energetic materials due to great potential breakthrough energy bottleneck CHNO‐based materials. However, synthesizing challenging. To provide theoretical support for synthesis, we conducted studies six single‐ring with different functional groups. The results suggest derivatization reduces bond strength weakens aromaticity pentazolate ring. Further analysis showed mainly affects π ring, ultimately causing poor stability derivatives. Among investigated this study, fluoro pentazole ( cyclo ‐N 5 ‐F) hydroxyl ‐OH) good aromaticity, which similar reported ‐NCHN(CH 3 ) 2 . calculations show kinetic ‐OH higher than ‐F. These collectively indicate promising candidate

Язык: Английский

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Theoretical investigations on N₂H₅N₅/PDO cocrystal via a first‐principles study

Journal of Physical Organic Chemistry, Год журнала: 2024, Номер 37(11)

Опубликована: Авг. 11, 2024

Abstract The exploration of cyclo ‐N 5 ˉ‐based energetic cocrystals represents a noteworthy avenue within pentazolate chemistry, focusing on leveraging cocrystallization to enhance stability. Recently, novel cocrystal explosive, N 2 H /PDO, was developed by combining with pyrazine 1,4‐dioxide (PDO), exhibiting promising detonation characteristics and reduced sensitivity. This study endeavors elucidate how the structure noncovalent interactions impact performance /PDO through first‐principles investigation. results indicate that enhanced hydrogen bonding wave‐like crystal packing effectively bolster its stability compared . N···H O···H interactions, in conjunction π–π emerge as critical elements driving formation. Compared pure , exhibits slight decline, albeit noticeable reduction

Язык: Английский

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Solvents effect on morphology of hydrazium pentazolate by antisolvent crystallization

Journal of Molecular Liquids, Год журнала: 2024, Номер unknown, С. 126686 - 126686

Опубликована: Дек. 1, 2024

Язык: Английский

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