Tribochemistry, Mechanical Alloying, Mechanochemistry: What is in a Name?

Frontiers in Chemistry, Год журнала: 2021, Номер 9

Опубликована: Май 26, 2021

Over the decades, application of mechanical force to influence chemical reactions has been called by various names: mechanochemistry, tribochemistry, alloying, name but a few. The evolution these terms largely mirrored understanding field. But what is meant terms, why have they evolved, and does it really matter how process called? Which parameters should be defined describe unambiguously experimental conditions such that others can reproduce results, or allow meaningful comparison between processes explored under different conditions? Can information on encoded in clear, concise, self-explanatory way? We address questions this Opinion contribution, which we hope will spark timely constructive discussion across international mechanochemical community.

Язык: Английский

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π–π Stacking Contributing to the Low or Reduced Impact Sensitivity of Energetic Materials

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

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Role of Mixing and Milling in Mechanochemical Synthesis (Review)

Russian Journal of Inorganic Chemistry, Год журнала: 2021, Номер 66(3), С. 433 - 453

Опубликована: Март 1, 2021

Язык: Английский

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Hirshfeld Surface Method and Its Application in Energetic Crystals

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

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Predicting impact sensitivity of energetic materials: insights from energy transfer of carriers

Acta Materialia, Год журнала: 2022, Номер 236, С. 118137 - 118137

Опубликована: Июль 1, 2022

Язык: Английский

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1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB): Enlightening the way to create new Low-Sensitivity and High-Energy materials from a viewpoint of multiscale

Chemical Engineering Journal, Год журнала: 2024, Номер 490, С. 151737 - 151737

Опубликована: Апрель 27, 2024

Язык: Английский

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Predicting the impact sensitivities of energetic materials through zone-center phonon up-pumping

The Journal of Chemical Physics, Год журнала: 2021, Номер 154(6)

Опубликована: Фев. 10, 2021

The development of new energetic materials (EMs) is accompanied by significant hazards, prompting interest in their computational design. Before reliable silico design strategies can be realized, however, approaches to understand and predict EM response mechanical impact must developed. We present here a fully ab initio model based on phonon up-pumping that successfully ranks the relative sensitivity series organic EMs. methodology depends only crystallographic unit cell Brillouin zone center vibrational frequencies. We, therefore, expect this approach become an integral tool large-scale screening potential

Язык: Английский

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Understanding Explosive Sensitivity with Effective Trigger Linkage Kinetics

ACS Physical Chemistry Au, Год журнала: 2022, Номер 2(5), С. 448 - 458

Опубликована: Июнь 24, 2022

We present a simple linear model for ranking the drop weight impact sensitivity of organic explosives that is based explicitly on chemical kinetics. The parameterized to specific heats explosion, Q, and Arrhenius kinetics onset reactions are obtained from gas-phase Born-Oppenheimer molecular dynamics simulations chemically diverse set 24 molecules. Reactive sample all possible decomposition pathways molecules with appropriate probabilities provide an effective reaction barrier. In addition, calculations trigger linkage can be accomplished without prior physical intuition most likely pathways. found heat explosion tends reduce barrier in accordance Bell-Evans-Polanyi principle, which accounts naturally well-known correlations between explosive performance sensitivity. Our indicates sensitive derive their properties combination weak linkages react at relatively low temperatures large further activation energy.

Язык: Английский

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Impact and Friction Sensitivity of Reactive Chemicals: From Reproducibility Study to Benchmark Data Set for Modeling

Industrial & Engineering Chemistry Research, Год журнала: 2024, Номер 63(15), С. 6504 - 6511

Опубликована: Апрель 3, 2024

Mechanical stress is an important trigger of reactions in chemicals. Historically, the standard testing protocols for impact and friction sensitivity have been developed mainly energetic materials explosives. As a result, structure–mechanical safety data available common explosives constantly reported newly synthesized compounds. The present work motivated by widely held among practitioners idea high variability mechanical data, advancements new heterocyclic high-nitrogen chemistry, clear need benchmark reference set QSPR modeling. We started from literature analysis already noted that many chemical papers lack details required to replicate their findings regarding sensitivity. Next, we prepared over 100 species previously whose had other researchers. scatter within study's results illustrated analyzed. Finally, proposed 83 chemicals, which most reliable data. This recommended be used modeling hazards reactive logics how this can expanded future given; it might involve collaborative efforts different groups.

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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