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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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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Predicting impact sensitivity of energetic materials: insights from energy transfer of carriers

Acta Materialia, Год журнала: 2022, Номер 236, С. 118137 - 118137

Опубликована: Июль 1, 2022

Язык: Английский

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Using microfluidic technology to prepare octogen high-energy microspheres containing copper–aluminum composite particles with enhanced combustion performance

Materials & Design, Год журнала: 2023, Номер 229, С. 111874 - 111874

Опубликована: Март 25, 2023

Aluminized explosives are widely used in military applications. However, the easy agglomeration of aluminum (Al) powder and its high ignition temperature greatly hinder reaction nano (n-Al) process explosion, thus affecting combustion explosion aluminum-containing explosives. In present study, copper (Cu) coated n-Al composite particles were introduced into aluminized explosives, Cu ball-milled octogen (HMX) energetic microspheres prepared via droplet microfluidic technology using binder. The morphology, crystal form, thermal properties, combustion, mechanical sensitivity studied a variety techniques. had regular spherical morphology uniform particle size, with an even distribution particles. Using will not destroy form each particle. introduction promoted decomposition HMX. Cu/Al was lower than that only containing n-Al. microsphere samples exhibited excellent stable performance, addition increased speed compared to This represents inexpensive simple way improve on existing

Язык: Английский

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3-Nitro-1,2,4-triazol-5-one (NTO): High Explosive Insensitive Energetic Material

Chemistry of Heterocyclic Compounds, Год журнала: 2021, Номер 57(7-8), С. 720 - 730

Опубликована: Авг. 1, 2021

Язык: Английский

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Energetic Cocrystallization as the Most Significant Crystal Engineering Way to Create New Energetic Materials

Crystal Growth & Design, Год журнала: 2022, Номер 22(2), С. 954 - 970

Опубликована: Янв. 13, 2022

Crystal engineering is a highly efficient way to create new materials with the desired properties. Energetic cocrystallization has been thriving for ∼10 years since appearance of series TNT-based energetic cocrystals (ECCs). ECCs serve as one important aspect crystal (EMs). This article presents brief overview regarding component, intermolecular interaction, packing structure, main properties, and preparation, well theoretical treatment some issues raised future development. In most cases, properties an ECC are each moderated between those pure components, setting basis tuning by existing molecules, instead synthesizing molecules; meanwhile, there also exceptions, such higher density, detonation or lower impact sensitivity in comparison both components. These exceptions mutated will expand EMs. Generally, currently staying at primary stage, much effort being required solve urgent issues, property evaluation, large-scale fabrication, applications. Still, promising alternative EMs after all, it huge challenge synthesize satisfactory molecule.

Язык: Английский

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One-step rapid preparation of CL-20/TNT co-crystal assembly and spheroidized coating based on droplet microfluidic technology

Defence Technology, Год журнала: 2022, Номер 27, С. 251 - 262

Опубликована: Окт. 7, 2022

Energetic materials pose challenges in preparation and handling due to their contradictory properties of high-energy low-sensitivity. The emergence co-crystal explosives is a new opportunity change this situation. If the explosive coated into spherical particles with uniform particle size distribution, contradiction can be further reduced. Therefore, binder-coated hexanitrohexaazaisowurtzitane/2,4,6-trinitrotoluene (CL-20/TNT) microspheres were prepared by droplet microfluidic technology work. coating effects different binder formulations nitrocellulose (NC) NC/fluorine rubber (F2604) on spheres studied. scanning electron microscopy (SEM) results showed that use above binders provide regular morphology, distribution good dispersion. X-ray diffraction (XRD), fourier-transform infrared (FT-IR), differential calorimetry (DSC) thermo-gravimetric (TG) methods employed compare microspheres, raw material pure co-crystal. formation CL-20/TNT was confirmed, exhibited better thermal stability than In addition, mechanical sensitivity combustion performance more insensitive CL-20 co-crystal, displayed excellent self-sustained theoretical detonation performance. This study provides method for fast, simple one-step coating, level.

Язык: Английский

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Enhancing adsorption capacity and herbicidal efficacy of 2,4-D through supramolecular self-assembly: Insights from cocrystal engineering to solution chemistry

Chemical Engineering Journal, Год журнала: 2023, Номер 469, С. 143757 - 143757

Опубликована: Июнь 3, 2023

Язык: Английский

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Progress in Energy−Safety Balanced Cocrystallization of Four Commercially Attractive Nitramines

Crystal Growth & Design, Год журнала: 2024, Номер 24(17), С. 7361 - 7388

Опубликована: Авг. 19, 2024

In 2011, cocrystallization of energetic materials became a hot topic and pathway to overcome the energy−safety contradiction; especially for commercially attractive nitramines, it first preference researchers. The present review focuses on energetic−energetic four CL20, HMX, BCHMX, RDX, structural aspects these cocrystals, their influence thermochemical detonation properties. Cocrystallization has proven be crystal engineering technique achieve safety morphological suitability cocrystals (EECCs). Overall, in most cases, impact sensitivities EECCs are decreased, this is phenomenal change; however, needed adjust with properties slightly, negligible if coformer (EMs) properly chosen. There other notable variations morphologies packing crystals, including key such as relatively high density melting point. These changes occur due binding energy, trigger bond length, cohesive energy during cocrystallization. Researchers highly focused nitramines; earlier reported methods lacking selectivity scalability. When comes adoption industrial scale production EECCs, more difficult. We conducted thorough literature survey. Also we discussed about recently developed VPSZ coagglomeration method, which provides huge opportunity tune performance existing easy up level.

Язык: Английский

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Structural Landscape of α-Acetamidocinnamic Acid Cocrystals with Bipyridine-Based Coformers: Influence of Crystal Packing on Their Thermal and Photophysical Properties

Crystal Growth & Design, Год журнала: 2024, Номер 24(4), С. 1746 - 1765

Опубликована: Фев. 9, 2024

Controlling the supramolecular synthon outcome in systems with different functionalities has been a key factor for design of materials, which also affected their physicochemical properties. In this contribution, we have analyzed structural landscape α-acetamidocinnamic acid (HACA) aiming to find its from competitivity between acidic and amidic groups. We prepared four multicomponent forms including one dihydrate (HACA·2H2O) three cocrystals bearing bipyridine coformers formulas (HACA)2(1,2-bpe) (1), (HACA)2(4,4′-azpy) (2), (HACA)2(4,4′-bipy)3 (3) (1,2-bpe = 1,2-bis(4-pyridyl)ethylene; 4,4′-azpy 4,4′-azopyridine; 4,4′-bipy 4,4′-bipyridine). First, applied virtual screening approach assess feasibility cocrystal formation. Then, synthesized cocrystals, via liquid-assisted grinding (LAG) (1 2) or solvothermal techniques, single crystals HACA, were obtained showing synthons crystal packings. Besides, Cambridge Structural Database (CSD) search presenting bipyridine-type molecules amide was performed, observed occurrences as well possibility modification by tuning H-donor/H-acceptor propensity groups shown. Finally, measured thermal photophysical properties, correlated features.

Язык: Английский

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