Crystal Engineering for Creating Low Sensitivity and Highly Energetic Materials

Crystal Growth & Design, Год журнала: 2018, Номер 18(10), С. 5713 - 5726

Опубликована: Сен. 6, 2018

Energy and safety are the two most important concerns of energetic materials (EMs), while they usually contradict each other: high energy typically goes together with low safety. Low sensitivity highly (LSHEMs) balance well thus desired for extensive applications. Nevertheless, on whole, energy–safety contradiction, component limits, insufficient knowledge about relationships among components, structures, properties performances EMs have made development LSHEMs, or even entire group EMs, evolve slowly. This Perspective focuses upon current progress in clarifications contradiction crystal packing–impact relationship EMs. Also, we propose strategies creating new LSHEMs desensitized through engineering, covering traditional composed neutral single-component molecules, cocrystals, ionic salts. Two levels intrinsic molecule crystal, accounted constructing LSHEMs: at molecular level, it is proposed to store much chemical bonds avoiding any bond formation an that too weak intrinsically safety; level suggested intermolecular interactions be enhanced increase packing compactness density strengthen anisotropy facilitate ready shear slide mechanical sensitivity; overall, a big π-bonded oxygen close zero hydrogen bond-aided face-to-face π–π stacking preferred as LSHEM. Hopefully, this will set root establishing systematic theory LSHEMs.

Язык: Английский

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Hydrogen Bonding in CHON-Containing Energetic Crystals: A Review

Crystal Growth & Design, Год журнала: 2019, Номер 19(10), С. 5981 - 5997

Опубликована: Сен. 9, 2019

Hydrogen bonding (HB) universally exists in CHON-containing energetic materials (EMs) and significantly influences their structures, properties, performances. As time proceeds, some new types of EMs such as cocrystals (ECCs) ionic salts (EISs) are thriving currently richening insight into the HB EMs, these reviewed this article well. The intramolecular mostly stable molecules while seldom less molecules; weak abundant HBs dominate intermolecular interactions consolidate crystal packing. For ECCs with neutral heterogeneous molecules, serve one strategies for design. In comparison, EISs greatly strengthened polarity increases ionization. A strong usually enhances molecular stability large π-bonds packing coefficients facilitates reversible H transfer, which is advantageous low mechanical sensitivity. HB-aided π–π stacking that favors sensitivity observed all three kinds including traditional homogeneous EISs. However, a an EM causes ready thereby worsening thermal stability. Thus, influence on can go both ways, there should be balance when HB-containing designed.

Язык: Английский

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Review of the molecular and crystal correlations on sensitivities of energetic materials

Journal of Hazardous Materials, Год журнала: 2020, Номер 398, С. 122910 - 122910

Опубликована: Май 14, 2020

Язык: Английский

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π–π Stacking Contributing to the Low or Reduced Impact Sensitivity of Energetic Materials

Crystal Growth & Design, Год журнала: 2020, Номер 20(5), С. 2824 - 2841

Опубликована: Апрель 15, 2020

π–π stacking, usually together with the aid of hydrogen bonding (HB), serves as a main characteristic low impact, sensitive, highly energetic materials (LSHEMs), which are desired for application, and attracts considerable attention in designing synthesizing new EMs. This Perspective highlights progress insights into stacking EMs, covering traditional crystals homogeneous neutral molecules, cocrystals (ECCs), ionic salts (EISs). A rather large π-bond is requisite can be classified four patterns, including face-to-face wavelike crossing mixing an increasing difficulty shear sliding, HB plays important role supporting sliding layers. Straightforwardly, pattern–impact sensitivity relationship rooted steric hindrance when preferred to design LSHEMs at crystal level, due least or lowest barrier among patterns. has been extensively observed ECCs, EISs, enlightening us make rule EMs such stacking. However, it still difficult rule, attributed unclear between molecular structures. Maybe, will become increasingly feasible achieve by establishing database detailed information on molecules related amount data collecting experimental predicted results, combining advanced machine learning technologies. Combining this article recent review (Cryst. Growth Des. 2019, 19 (10), 5981–5997), overall perspective intermolecular interactions C, H, O, N atoms could have presented.

Язык: Английский

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Hunting for advanced high-energy-density materials with well-balanced energy and safety through an energetic host–guest inclusion strategy

Journal of Materials Chemistry A, Год журнала: 2019, Номер 7(33), С. 19248 - 19257

Опубликована: Янв. 1, 2019

A versatile host–guest driven explosive-oxidant inclusion strategy was proposed to develop advanced high-energy-density materials (HEDMs) with high detonation performances, low mechanical sensitivities and excellent combustion properties.

Язык: Английский

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Hirshfeld Surface Method and Its Application in Energetic Crystals

Crystal Growth & Design, Год журнала: 2021, Номер 21(12), С. 6619 - 6634

Опубликована: Ноя. 9, 2021

Understanding intermolecular interactions is fundamental to understanding the molecular stacking structures and some properties of energetic crystals, such as density, energy, mechanics, sensitivity. The Hirshfeld surface method a straightforward tool reveal nowadays has become increasingly popular in field materials. This article highlights wide range applications this describing including hydrogen bonding, π-stacking, halogen lone pair−π (n−π) stacking, patterns, predicting shear sliding characteristic further impact Meanwhile, roughness quantitative description interaction strength method, main shortcoming, pointed out herein. Thus, work expected guide right full use method. Besides, we present perspective about using rapidly screen mode sensitivity; thus, fast screening two most important can be implemented, combination with existing mature energy prediction methods based on components. Thereby, more reliable procedure an additional consideration pattern will produced, setting basis for data-driven crystal engineering research

Язык: Английский

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Review of the Intermolecular Interactions in Energetic Molecular Cocrystals

Crystal Growth & Design, Год журнала: 2020, Номер 20(10), С. 7065 - 7079

Опубликована: Авг. 26, 2020

Energetic cocrystallization is thriving now and presents a promising perspective to create new energetic materials (EMs). In comparison with the single-component EMs, creation of cocrystals exhibits greater significance crystal engineering, whose central scientific issue intermolecular interaction. This article reviews current progress in studying interactions molecular (EMCCs), as well stacking thermodynamics for EMCC formation. The include hydrogen bonding (HB), π interactions, halogen bonding. strength these found be generally weak, similar that crystals. By means cocrystallization, can improved prone layered stacking, facilitating low impact sensitivity. could feasible alleviating energy–safety contradiction EMs. driving force formation thought increase entropy, because EMCCs are nature products an randomness, small variation original pure components. Finally, dependence properties on compositions structures components proposed attract increasing attention, it base creating EMs tunable compositions, structures, by way engineering.

Язык: Английский

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Nitro-tetrazole based high performing explosives: Recent overview of synthesis and energetic properties

Defence Technology, Год журнала: 2021, Номер 17(6), С. 1995 - 2010

Опубликована: Фев. 9, 2021

Heterocyclic skeleton (Azoles) and different energetic groups containing high performing explosives are highly emerged in recent years to meet the challenging requirements of materials both military civilian applications with improved performance. For this purpose tetrazole (Azole) is identified as an attractive heterocyclic backbone functional nitro (-NO2), nitrato (-ONO2), nitrimino (-NNO2), nitramino (–NH–NO2) replace traditionally used explosives. The based compounds having these demonstrated advanced performance (detonation velocity pressure), densities, heat formation (HOF) became a potential replacement traditional such RDX. This review presents summary recently reported nitro-tetrazole poly-nitro, di/mono-nitro, nitrato/nitramino/nitrimino, bridged/bis/di groups, describing their preparation methods, advance properties, further high-performing explosives, especially those last decade. aims provide fresh concept for designing together major challenges perspectives.

Язык: Английский

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Toward the defect engineering of energetic materials: A review of the effect of crystal defects on the sensitivity

Chemical Engineering Journal, Год журнала: 2021, Номер 429, С. 132310 - 132310

Опубликована: Сен. 9, 2021

Язык: Английский

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1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB): Enlightening the way to create new Low-Sensitivity and High-Energy materials from a viewpoint of multiscale

Chemical Engineering Journal, Год журнала: 2024, Номер 490, С. 151737 - 151737

Опубликована: Апрель 27, 2024

Язык: Английский

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