Computational and Theoretical Chemistry, Год журнала: 2022, Номер 1209, С. 113607 - 113607
Опубликована: Янв. 20, 2022
Язык: Английский
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: 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: 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
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
Physical Chemistry Chemical Physics, Год журнала: 2020, Номер 22(5), С. 2827 - 2840
Опубликована: Янв. 1, 2020
Overall scenarios first revealed clearly by ReaxFF MD for self-heating, similar product distributions and altered kinetics in the three-stage decomposition of CL-20 its cocrystals under adiabatic conditions.
Язык: Английский
Процитировано
43
Nanotechnology Reviews, Год журнала: 2022, Номер 11(1), С. 2141 - 2153
Опубликована: Янв. 1, 2022
Abstract Cocrystallization is an important method to obtain high-energy and low-sensitivity explosives. Therefore, the synthesis, structures, properties of cocrystal energetic materials have become a highly active research topic. Studying physical chemical by molecular dynamics great significance for in-depth understanding design/synthesis new materials. This review introduces dynamics, synthesized successfully date, application The existing problems future development directions are discussed. We hope that this will encourage researchers interested in field design synthesize low-sensitive with practical value.
Язык: Английский
Процитировано
25
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
6
Crystal Growth & Design, Год журнала: 2020, Номер 20(6), С. 3826 - 3833
Опубликована: Апрель 20, 2020
A new 1:3 CL-20 (2,4,6,8,10,12-hexanitrohexaazaisowurtzitane)/4,5-MDNI (1-methyl-4,5-dinitroimidazole) cocrystal (1) in combination with the previously reported 1:1 CL-20/4,5-MDNI (2) together have been first realized different stoichiometric ratios based on and 4,5-MDNI energetic–energetic cocrystals. Subtle differences intermolecular interactions packing motifs may lead to formations of cocrystals 1 2 by structure comparisons. Moreover, properties (e.g., density, thermal properties, sensitivity, detonation performances) varied significantly under crystal structures. For instance, comprehensive performances (ρ: 1.813 g/cm3; D: 8604 m/s, P: 34.45 GPa; IS: 16 J) were less excellent than those 2, whereas exhibited a velocity superior that LLM-105 (2,6-diamino-3,5-dinitropyrazine-l-oxide, relatively insensitive explosive) low impact sensitivity close LLM-105; thus, act as high-energy explosive. findings offer insights into design preparation energetic other cocrystals, enrich better understanding for provide smart strategy tune performances.
Язык: Английский
Процитировано
35
Crystal Growth & Design, Год журнала: 2020, Номер 20(4), С. 2129 - 2134
Опубликована: Фев. 24, 2020
A new energetic cocrystal (1), composed of 1,3,5-trinitrobenzene (TNB) and 1-methyl-2,4-dinitroimidazole (2,4-MDNI), was synthesized for the first time via rapid cocrystallization by exploiting differential solubility. Further, this method extended to scale-up high-performance CL-20 (2,4,6,8,10,12-hexanitrohexaazaisowurt-zitane)/MTNP (1-methyl-3,4,5-trinitropyrazole) (2) on 100 g scale in a fast simple way, which is another larger preparation fields. The investigations thermodynamics kinetics coprecipitation crystallization indicate that solubility ratios pure components (R) associated with Gibbs free energy (ΔGform) offer valuable insights into selection suitable further design synthesis proposed method. Additionally, 2 exhibited good experimental comprehensive performances, making it potential candidate instead HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane) future. Hence, opens up an efficient, simple, scalable manufacture cocrystals high industrial production future practical applications.
Язык: Английский
Процитировано
34