Crystal Engineering: An Outlook for the Future

Angewandte Chemie International Edition, Год журнала: 2018, Номер 58(13), С. 4100 - 4107

Опубликована: Ноя. 29, 2018

Abstract Crystal Engineering has traditionally dealt with molecular crystals. It is the understanding of intermolecular interactions in context crystal packing and utilization such design new solids desired physical chemical properties. We outline here five areas which come under umbrella where we feel that a proper planning research efforts could lead to higher dividends for science together greater returns humankind. touch on themes domains funding translation be directed current climate society increasingly expects applications utility products from technology. The topics are: 1) pharmaceutical solids; 2) industrial solid state reactions; 3) mechanical properties practical applications; 4) MOFs COFs framework 5) materials solar energy harvesting advanced polymers.

Язык: Английский

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Tribochemistry, Mechanical Alloying, Mechanochemistry: What is in a Name?

Frontiers in Chemistry, Год журнала: 2021, Номер 9

Опубликована: Май 26, 2021

Over the decades, application of mechanical force to influence chemical reactions has been called by various names: mechanochemistry, tribochemistry, alloying, name but a few. The evolution these terms largely mirrored understanding field. But what is meant terms, why have they evolved, and does it really matter how process called? Which parameters should be defined describe unambiguously experimental conditions such that others can reproduce results, or allow meaningful comparison between processes explored under different conditions? Can information on encoded in clear, concise, self-explanatory way? We address questions this Opinion contribution, which we hope will spark timely constructive discussion across international mechanochemical community.

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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Pyrazol-triazole energetic hybrid with high thermal stability and decreased sensitivity: facile synthesis, characterization and promising performance

Chemical Engineering Journal, Год журнала: 2019, Номер 379, С. 122331 - 122331

Опубликована: Июль 30, 2019

Язык: Английский

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Construction of an Unusual Two-Dimensional Layered Structure for Fused-Ring Energetic Materials with High Energy and Good Stability

Engineering, Год журнала: 2020, Номер 6(9), С. 1006 - 1012

Опубликована: Июнь 10, 2020

The creation of high-performance energetic materials with good mechanical sensitivities has been a great challenge over the past decades, since such have huge amounts energy and are thus essentially unstable. Here, we report on promising fused-ring material an unusual two-dimensional (2D) structure, 4-nitro-7-azido-pyrazol-[3,4-d]-1,2,3-triazine-2-oxide (NAPTO), whose unique 2D structure confirmed by single-crystal X-ray diffraction. Experimental studies show that this novel compound remarkably high (detonation velocity D = 9.12 km·s−1; detonation pressure P 35.1 GPa), excellent toward external stimuli (impact sensitivity IS 18 J; friction FS 325 N; electrostatic discharge EDS 0.32 J) thermal decomposition temperature (203.2 °C), possessing dual advantages low sensitivities. To our knowledge, NAPTO is first layered crystal stacking. stabilization mechanism were investigated using molecular simulations, theoretical calculation results demonstrate ultraflat can buffer more effectively than other structures converting acting into layer sliding compression. Our study reveals promise for creating advanced materials.

Язык: Английский

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Recent advances on the crystallization engineering of energetic materials

Energetic Materials Frontiers, Год журнала: 2020, Номер 1(3-4), С. 141 - 156

Опубликована: Дек. 1, 2020

The safety properties and desirable detonation performance of energetic materials (EMs) are mutually exclusive, therefore, various strategies including the coating, doping, crystallization, co-crystallization, applied to achieve high-energy insensitive explosives with well-balanced energy level. Among these strategies, crystallization is most commonly method owing its low cost facile process, through which tuning particle size morphology, adjust sensitivity EMs by tailoring processes conditions. As control crystal difficult, ultrasound electrospray introduced, use spray drying or spray-assisted methods, spherical RDX, HMX, CL-20 crystals less defects obtained. Moreover, perfect gained without agglomeration employing polymeric additives in process. In general, drying, electrospray, ultrasound-assisted solvent/antisolvent optimal preparation methods. nano-crystals narrow distribution sensitive external stimuli than irregular microcrystals, associated hot spots, could be well balanced crystallization.

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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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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