Journal of Molecular Modeling, Год журнала: 2022, Номер 28(12)
Опубликована: Ноя. 14, 2022
Язык: Английский
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
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
26
Molecules, Год журнала: 2022, Номер 27(15), С. 4775 - 4775
Опубликована: Июль 26, 2022
In the niche area of energetic materials, a balance between energy and safety is extremely important. To address this “energy–safety contradiction”, cocrystals have been introduced. The investigation synthesis methods, characteristics, efficacy utmost importance for optimizing their design development. This review covers (i) various methods cocrystals; (ii) discusses characteristics such as structural properties, detonation performance, sensitivity analysis, thermal morphology mapping, along with other properties oxygen balance, solubility, fluorescence; (iii) performance respect to contents (detonation velocity pressure) sensitivity. followed by concluding remarks together future perspectives.
Язык: Английский
Процитировано
22
Journal of Molecular Modeling, Год журнала: 2023, Номер 29(7)
Опубликована: Июнь 3, 2023
Язык: Английский
Процитировано
12
Journal of Analytical and Applied Pyrolysis, Год журнала: 2024, Номер 179, С. 106457 - 106457
Опубликована: Март 12, 2024
Язык: Английский
Процитировано
5
Russian Chemical Bulletin, Год журнала: 2024, Номер 73(2), С. 243 - 282
Опубликована: Фев. 1, 2024
Язык: Английский
Процитировано
4
Journal of Molecular Modeling, Год журнала: 2025, Номер 31(2)
Опубликована: Янв. 21, 2025
Язык: Английский
Процитировано
0
AAPS PharmSciTech, Год журнала: 2025, Номер 26(3)
Опубликована: Март 5, 2025
Язык: Английский
Процитировано
0
Molecular Pharmaceutics, Год журнала: 2025, Номер unknown
Опубликована: Апрель 29, 2025
Flavonoids represent an extensive group of phenolic substances in vegetables, fruits, grains, tea, flowers, etc., which show a variety biological activities various nutraceutical, cosmetic, and medicinal fields. Despite demonstrating multifunctional bioactive properties relevant to nutraceutical pharmaceutical applications, their clinical utilization faces challenges due generally low water solubility. This study established systematic methodology combining computational modeling experimental validation for developing flavonoid-meglumine (MEG) coamorphous formulations. The initial screening identified 13 flavonoid compounds exhibiting favorable miscibility with MEG from 15 candidates through Hansen solubility parameter analysis. Subsequent molecular dynamics simulations revealed potential hydrogen bond formation six selected flavonoids (BAI, HES, NAR, KAE, QUE, ISO) MEG. Then, systems were successfully prepared via the melt-quenching method characterized by PLM, PXRD, differential scanning calorimetry. FTIR radial distribution function analysis results collectively confirmed intermolecular interactions within these binary systems. In vitro dissolution studies significant solubility/dissolution enhancement both pH 1.2 HCl 6.8 phosphate buffers, maintaining long-term supersaturation all Meanwhile, had superior stability over individual amorphous components, attributed stronger higher binding energy calculation. These indicated that obtained performed promising application functional products. Importantly, this presents novel design framework integrating prediction, modeling,
Язык: Английский
Процитировано
0
Journal of Molecular Modeling, Год журнала: 2025, Номер 31(6)
Опубликована: Май 19, 2025
Язык: Английский
Процитировано
0