Novel approach for preparation of the energy-safety balanced cocrystals of attractive nitramines via coagglomeration DOI Creative Commons
Veerabhadragouda B. Patil, Svatopluk Zeman

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

Review of the Intermolecular Interactions in Energetic Molecular Cocrystals DOI
Guangrui Liu, Su‐Huai Wei, Chaoyang Zhang

и другие.

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

Процитировано

79
Synthesis, characterization and thermal decomposition behavior of a novel HNTO/AN co-crystal as a promising rocket propellant oxidizer DOI

Sabrina Hanafi,

Djalal Trache,

Redha Meziani

и другие.

Chemical Engineering Journal, Год журнала: 2020, Номер 417, С. 128010 - 128010

Опубликована: Дек. 7, 2020

Язык: Английский

Процитировано

67
3-Nitro-1,2,4-triazol-5-one (NTO): High Explosive Insensitive Energetic Material DOI
Ruksana Sirach, Pragnesh N. Dave

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

Опубликована: Авг. 1, 2021

Язык: Английский

Процитировано

50
Exploring Complex Reaction Networks Using Neural Network-Based Molecular Dynamics Simulation DOI
Qingzhao Chu, Kai Luo, Dongping Chen

и другие.

The Journal of Physical Chemistry Letters, Год журнала: 2022, Номер 13(18), С. 4052 - 4057

Опубликована: Май 6, 2022

Ab initio molecular dynamics (AIMD) is an established method for revealing the reactive of complex systems. However, high computational cost AIMD restricts explorable length and time scales. Here, we develop a fundamentally different approach using simulations powered by neural network potential to investigate reaction networks. This trained via workflow combining interactive in virtual reality accelerate sampling rare processes. A panoramic visualization networks decomposition novel explosive (ICM-102) achieved without any predefined coordinates. The study leads discovery new pathways that would be difficult uncover if methods were employed. These results highlight power network-based exploring mechanisms under extreme conditions at ab level, pushing limit theoretical chemistry toward realism fidelity experiments.

Язык: Английский

Процитировано

33
Energetic Cocrystallization as the Most Significant Crystal Engineering Way to Create New Energetic Materials DOI
Guangrui Liu, Rupeng Bu, Xin Huang

и другие.

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

Процитировано

31
Thermal stability of azole-rich energetic compounds: their structure, density, enthalpy of formation and energetic properties DOI
Xiangyan Miao, Xinbo Yang, Yuchuan Li

и другие.

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

Процитировано

20
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 DOI
Shen Qiao, Hongzhen Li, Yu Liu

и другие.

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

Процитировано

8
Progress in Energy−Safety Balanced Cocrystallization of Four Commercially Attractive Nitramines DOI Creative Commons
Veerabhadragouda B. Patil, Svatopluk Zeman

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

Процитировано

8
Exploring the potential of nitrogen-doped reduced graphene oxide/Fe2O3 hybrid in enhancing the thermal decomposition process of ammonium perchlorate/ammonium nitrate composite DOI

Manel Nourine,

Moulai Karim Boulkadid, Sabri Touidjine

и другие.

Journal of Thermal Analysis and Calorimetry, Год журнала: 2025, Номер unknown

Опубликована: Фев. 24, 2025

Язык: Английский

Процитировано

1
Nitramine-Based Energetic Cocrystals with Improved Stability and Controlled Reactivity DOI
Zhihua Xue, Binbin Huang, Hongzhen Li

и другие.

Crystal Growth & Design, Год журнала: 2020, Номер 20(12), С. 8124 - 8147

Опубликована: Ноя. 11, 2020

The inherent contradiction between the energy density and safety of energetic materials (EMs) is very challenging. To solve this problem, cocrystallization technology has been usually used in field EMs to better balance safety. preparation techniques cocrystals mainly include solvent evaporation, solvent/nonsolvent, grinding methods. prepared by these methods have structures completely different from starting crystals. comprehensive performance (ECCs), such as density, solubility, sensitivity, thermal stability, significantly improved. This review summaries ECCs their fundamental formation mechanisms, where HMX-based CL-20-based are selected typical examples. Their structures, thermodynamic characteristics, detonation parameters summarized compared detail. Finally, future research directions challenges proposed based on literature survey.

Язык: Английский

Процитировано

44