Thermal stability of azole-rich energetic compounds: their structure, density, enthalpy of formation and energetic properties

Physical Chemistry Chemical Physics, Год журнала: 2023, Номер 25(28), С. 18523 - 18544

Опубликована: Янв. 1, 2023

Increasing the strength and number of hydrogen bonds azoles expanding π–π stacking area are key factors to improve thermal stability, which provides a valuable way for developing energetic materials with higher energy stability.

Язык: Английский

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Two Novel CL-20 Cocrystals with Different Performances Obtained by Molecular Similarity Combined with Hydrogen Bonding Pairing Energy: An Effective Strategy to Design and Screen Energetic Cocrystals

Crystal Growth & Design, Год журнала: 2024, Номер 24(5), С. 1977 - 1986

Опубликована: Фев. 17, 2024

The development of energetic cocrystals currently faces a significant challenge in effectively screening cocrystals. In this study, simple and effective method was utilized to evaluate the possibility cocrystal formation between CL-20 (2,4,6,8,10,12-hexanitrohexaazaisowurtzitane) azole isomers. This combined molecular similarity with hydrogen bonding pairing energy. As result, two novel cocrystals, namely, (1) 1:2 CL-20/3,4-MDNP (1-methyl-3,4-dinitropyrazole) (2) 2:1 CL-20/3,5-MDNP (1-methyl-3,5-dinitropyrazole), were successfully prepared through solvent evaporation. It is worth noting that 2 exhibits desirable safety detonation properties, making it potential high-energy insensitive explosive substitute for RDX (1,3,5-trinitro-1,3,5-triazacyclohexane). Additionally, work provides feasible rapidly simultaneously offers further insights into design mechanism

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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A novel ADN/TANPDO supramolecular crystal with anti-hygroscopicity and high energy: A promising strategy to construct advanced propellant materials

Chemical Engineering Journal, Год журнала: 2024, Номер unknown, С. 156152 - 156152

Опубликована: Сен. 1, 2024

Язык: Английский

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Machine Learning-Guided Prediction of Cocrystals Using Point Cloud-Based Molecular Representation

Chemistry of Materials, Год журнала: 2024, Номер 36(3), С. 1153 - 1161

Опубликована: Фев. 2, 2024

The design and synthesis of cocrystals have emerged as promising crystal engineering strategies for enhancing the physicochemical properties a diverse range target molecules. A prediction strategy to identify whether pair auxiliary molecules would form cocrystal can greatly accelerate process discovery. In this study, we compiled performed DFT calculations 12,776 (6,388 cocrystals). All entries in database were obtained from experimental attempts reported literature. Electrostatic potential (ESP) surfaces then extracted results used development four machine learning models (PointNet, ANN, RF, Ensemble). Ensemble model, leveraging complementary strengths PointNet, RF models, demonstrated superior discriminatory performance with BACC (0.942) an AUC (0.986) on unseen test data subset. To assess individual molecules, separated caffeine, fumaric acid, salicylic acid overall database. model exhibited remarkable robustness, classifying 312 subset into their respective classes, average 98%. Furthermore, through conducting analysis, 132 batches instances gathered. After three excluded, our proposed tested these previously both before after implementation batchwise retraining method.

Язык: Английский

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Novel approach for preparation of the energy-safety balanced cocrystals of attractive nitramines via coagglomeration

FirePhysChem, Год журнала: 2024, Номер 4(4), С. 283 - 294

Опубликована: Март 6, 2024

Co-agglomeration unique crystal engineering approach; in which the co-precipitated micro-particles of nitramines with other energetic materials co-agglomerated by slurry method; to modify properties attractive like CL20, HMX, BCHMX, and RDX etc. The interesting structural modifications newly prepared crystals (CACs) one are discussed here. There notable variations morphologies packing crystals, including key relatively high density, melting point, impact sensitivity, detonation properties. These CACs overwhelming majority showing co-crystals. Apart from these aspects, co-agglomeration provides a huge opportunity tune performance existing is easy scale-up for industrial level. preliminary results also suggest that chemical factors involved preparation have tremendous improvements than conventional crystallization. With technological optimization this method can be employable scale production.

Язык: Английский

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Properties and applications of two melt-cast cocrystal carriers

RSC Advances, Год журнала: 2025, Номер 15(19), С. 15276 - 15281

Опубликована: Янв. 1, 2025

Cocrystal technology serves as an effective strategy to design and develop novel melt-cast carrier explosives. The feasibility of two energetic cocrystals (DNAN/NA ADN/urea) explosives was systematically evaluated.

Язык: Английский

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Discovery of energetic-energetic cocrystal polymorphs with high-energy, low-sensitivity

Defence Technology, Год журнала: 2025, Номер unknown

Опубликована: Май 1, 2025

Язык: Английский

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Syntheses, Structures, and Magnetic Properties of Novel [3×1 + 2×1] Pentanuclear Zinc(II)-Lanthanide(III) Cocrystal Complexes: Slow Magnetic Relaxation Behavior of the Dy(III) Analogue

Crystal Growth & Design, Год журнала: 2023, Номер 23(4), С. 2218 - 2230

Опубликована: Фев. 27, 2023

A new family of 3d-4f polynuclear cocrystals [LnZn2L2(CH3CO2)4]·[Zn2Cl4L]·H2O [where LnIII = Gd(1), Tb(2), and Dy(3)] are synthesized by the sequential reaction a tetradentate multisite coordinating compartmental ligand, i.e., (E)-2-methoxy-6-(((pyridine-2-ylmethyl)imino)methyl)phenol, in presence LnCl3·6H2O Zn(OAc)2·2H2O. The detailed studies involve mainly synthesis, structure, magnetic properties three isostructural cocrystals. X-ray diffraction analysis reveals that complexes 1–3 crystallize triclinic crystal system with P1̅ space group. dimeric [Zn2Cl4L]− complex appears as cocrystal vicinity [LnZn2L2(CH3CO2)4]+ structure to counter balance overall charge on primary coordination sphere. Magnetic relaxation indicate zero-field out-of-phase susceptibility signals observed only for 3 (DyIII analogue) which gets well resolved Hdc 0.5 kOe field. extracted effective energy barrier (Ueff) pre-exponential factor (τ0) is found be 13.53 K 1.78 × 10–6 s, respectively. appearance single-ion magnet rationalized CASSCF/SO-RASSI/SINGLE_ANISO based ab initio calculations.

Язык: Английский

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Discovery strategy leads to the first melt-castable cocrystal based on an energetic oxidizing salt

Chemical Science, Год журнала: 2022, Номер 13(41), С. 12100 - 12106

Опубликована: Янв. 1, 2022

Cocrystallization is a synthetic method employed across fields to improve functional materials while preserving properties inherent the molecules/ions involved. However, there no guarantee that cocrystals will demonstrate improved relative constituent materials. Oxygen balance, which closely correlated performance of energetic materials, an exception in this attribute may be targetted with certainty. The combination oxidizing salts small molecules presents seemingly straightforward path desirable properties. Unfortunately general approach for cocrystallization and (salt cocrystallization) has yet emerged. Presented here such approach, focussing on ammonium salts, applied salt dinitramide achieve melt-castable material. Though focused paradigm extended other ions.

Язык: Английский

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