CrystEngComm, Год журнала: 2022, Номер 24(16), С. 2948 - 2953
Опубликована: Янв. 1, 2022
Two novel low melting-point cocrystals with high performances were obtained by cocrystallizing TNB 1,4-DNI and DNMT, namely TNB/1,4-DNI (1) TNB/DNMT (2).
Язык: Английский
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
Процитировано
131
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
Процитировано
109
Crystal Growth & Design, Год журнала: 2019, Номер 19(8), С. 4476 - 4482
Опубликована: Июнь 24, 2019
A new 1:1 cocrystal explosive composed of 2,4,6,8,10,12-hexanitrohexaazaiso-wurtzitane (CL-20) and 1,4-dinitroimidazole (1,4-DNI) was synthesized through cocrystallization by slow solvent evaporation. The has a crystal density 1.922 g/cm3 at 296 K belongs to the orthorhombic system with P212121 space group. properties including thermal stability, impact sensitivity, detonation performances were studied. DSC test shows that melting point 115 °C decomposition temperature 253 °C, suggesting an excellent stability. Furthermore, exhibits energy 50% ignition probability 10 J, showing substantial reduction in sensitivity compared pure CL-20 HMX. Besides, predicted velocity pressure are 9242 m/s 39.01 GPa, respectively, which similar those Therefore, CL-20/1,4-DNI may be attractive high low and, thus, act as promising candidate instead HMX for vulnerability formulations future.
Язык: Английский
Процитировано
79
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
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
Процитировано
79
Chemical Engineering Journal, Год журнала: 2021, Номер 429, С. 132310 - 132310
Опубликована: Сен. 9, 2021
Язык: Английский
Процитировано
61
Particuology, Год журнала: 2023, Номер 85, С. 241 - 251
Опубликована: Июнь 26, 2023
Язык: Английский
Процитировано
24
Chemistry - An Asian Journal, Год журнала: 2024, Номер 19(17)
Опубликована: Июнь 10, 2024
Abstract Zwitterionic compounds are an emergent class of energetic materials and have gained synthetic interest many in the recent years. Due to their better packing efficiencies strong inter/intramolecular electrostatic interactions, they often ensue superior properties than salt analogues. A systematic review from perspective design, synthesis, physicochemical evaluation zwitterionic is presented. Depending on parent ring(s) used for synthesis type moieties bearing positive negative charges, different classes materials, such as primary explosives, secondary heat resistant oxidizers, etc., may result. The some also compared with analogous salts. This will encourage readers explore possibility designing new materials.
Язык: Английский
Процитировано
13
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
30
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