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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Is the impact sensitivity of RDX polymorph dependent?

The Journal of Chemical Physics, Год журнала: 2023, Номер 158(12)

Опубликована: Март 10, 2023

Impact-sensitivity predictions based on the vibrational up-pumping model show a strong polymorph dependency for RDX and highlight that one of high-pressure forms, which forms during shock-wave experiments, is appreciably more susceptible to mechanical initiation. The origin predicted impact sensitivity variation can be attributed mode hardening by pressure differences in molecular conformation four polymorphs studied. These present different distributions vibrations within their respective windows, leads varying ability up-pump trap energy arises from insult.

Язык: Английский

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Study of the relationship between pressure and sensitivity of energetic materials based on first-principles calculation

Journal of Molecular Modeling, Год журнала: 2024, Номер 30(5)

Опубликована: Апрель 19, 2024

Язык: Английский

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On the Physical Processes of Mechanochemically Induced Transformations in Molecular Solids

Chemical Communications, Год журнала: 2024, Номер 60(99), С. 14750 - 14761

Опубликована: Янв. 1, 2024

Initiating or sustaining physical and chemical transformations with mechanical force – mechanochemistry provides an opportunity for more sustainable processes, access to new reactivity.

Язык: Английский

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First-Principles Calculation of Impact Sensitivity of Energetic Materials Based on Energy Transfer Rate

Journal of Energetic Materials, Год журнала: 2025, Номер unknown, С. 1 - 12

Опубликована: Апрель 22, 2025

Язык: Английский

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The effect of surfactants on FOX-7 crystals

Materials Today Communications, Год журнала: 2025, Номер unknown, С. 112817 - 112817

Опубликована: Май 1, 2025

Язык: Английский

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High-pressure structural studies and pressure-induced sensitisation of 3,4,5-trinitro-1H-pyrazole

Physical Chemistry Chemical Physics, Год журнала: 2023, Номер 25(46), С. 31646 - 31654

Опубликована: Янв. 1, 2023

Herein we report the first high-pressure study of energetic material 3,4,5-trinitro-1 H -pyrazole (3,4,5-TNP) using neutron powder diffraction and single-crystal X-ray diffraction.

Язык: Английский

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Tuning energetic properties through co-crystallisation – a high-pressure experimental and computational study of nitrotriazolone : 4,4’-bipyridine.

Physical Chemistry Chemical Physics, Год журнала: 2024, Номер 26(23), С. 16859 - 16870

Опубликована: Янв. 1, 2024

A highly piezochromic co-crystal of the energetic molecule NTO with bipyridine. Colour change attributed to direct compresion crystal lattice. No phase transition observed between 0–8 GPa. Impact sensitivity reduced compared NTO.

Язык: Английский

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Impact sensitivities of energetic materials derived from easy-to-compute ab initio rate constants

Physical Chemistry Chemical Physics, Год журнала: 2023, Номер 25(15), С. 10550 - 10560

Опубликована: Янв. 1, 2023

New procedures to estimate the impact sensitivity of energetic materials are derived from an earlier semiempirical model correlating drop weight height h50 rate constant k for propagation decomposition process, assumed be limiting step. The new models obtained by removing step empiricism in evaluation k. We end up with a full ab initio expression this terms theoretical activation energies and prefactors. resulting casts doubt on previously introduced assumption regarding temperature at reaction front. Moreover, it questions possible interpretations estimates. A systematic comparison against alternative methods shows that although somewhat less accurate than its version, predictive value similar heavily parameterized approaches. results imply kinetics accounts least 50% variation logarithms data.

Язык: Английский

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How Accurate Can Crystal Structure Predictions Be for High-Energy Molecular Crystals?

Molecules, Год журнала: 2023, Номер 28(11), С. 4471 - 4471

Опубликована: Май 31, 2023

Molecular crystals have shallow potential energy landscapes, with multiple local minima separated by very small differences in total energy. Predicting molecular packing and conformation the crystal generally requires ab initio methods of high accuracy, especially when polymorphs are involved. We used dispersion-corrected density functional theory (DFT-D) to assess capabilities an evolutionary algorithm (EA) for structure prediction (CSP) well-known but challenging high-energy (HMX, RDX, CL-20, FOX-7). While providing EA experimental molecule quickly re-discovers packing, it is more realistic start instead from a naïve, flat, or neutral initial conformation, which reflects limited knowledge we computational design crystals. By doing so, using fully flexible molecules variable unit cells, show that structures can be predicted fewer than 20 generations. Nonetheless, one must aware some naturally hindered evolutions, requiring as many attempts there space groups interest predict their structures, may require accuracy all-electron calculations discriminate between closely ranked structures. To save resources this computationally demanding process, showed hybrid xTB/DFT-D approach could considered subsequent study push limits CSP beyond 200+ atoms cocrystals.

Язык: Английский

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