Energetic Cocrystallization as the Most Significant Crystal Engineering Way to Create New Energetic Materials DOI
Guangrui Liu, Rupeng Bu, Xin Huang

et al.

Crystal Growth & Design, Journal Year: 2022, Volume and Issue: 22(2), P. 954 - 970

Published: Jan. 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.

Language: Английский

A Million Crystal Structures: The Whole Is Greater than the Sum of Its Parts DOI Creative Commons
Robin Taylor, P.A. Wood

Chemical Reviews, Journal Year: 2019, Volume and Issue: 119(16), P. 9427 - 9477

Published: June 17, 2019

The founding in 1965 of what is now called the Cambridge Structural Database (CSD) has reaped dividends numerous and diverse areas chemical research. Each million or so crystal structures database was solved for its own particular reason, but collected together, can be reused to address a multitude new problems. In this Review, which focused mainly on last 10 years, we chronicle contribution CSD research into molecular geometries, interactions, assemblies demonstrate value design biologically active molecules solid forms they are delivered. Its potential other commercially relevant described, including gas storage delivery, thin films, (opto)electronics. also aids solution structures. Because no scientific instrument without shortcomings, limitations assessed. We emphasize importance maintaining quality: notwithstanding arrival big data machine learning, it remains perilous ignore principle garbage in, out. Finally, explain why must evolve with world around ensure fit purpose years ahead.

Language: Английский

Citations

264
Advancing mechanochemical synthesis by combining milling with different energy sources DOI
Valentina Martinez, Tomislav Stolar, Bahar Karadeniz

et al.

Nature Reviews Chemistry, Journal Year: 2022, Volume and Issue: 7(1), P. 51 - 65

Published: Nov. 21, 2022

Language: Английский

Citations

152
Crystal Engineering for Creating Low Sensitivity and Highly Energetic Materials DOI
Chaoyang Zhang,

Fangbao Jiao,

Hongzhen Li

et al.

Crystal Growth & Design, Journal Year: 2018, Volume and Issue: 18(10), P. 5713 - 5726

Published: Sept. 6, 2018

Energy and safety are the two most important concerns of energetic materials (EMs), while they usually contradict each other: high energy typically goes together with low safety. Low sensitivity highly (LSHEMs) balance well thus desired for extensive applications. Nevertheless, on whole, energy–safety contradiction, component limits, insufficient knowledge about relationships among components, structures, properties performances EMs have made development LSHEMs, or even entire group EMs, evolve slowly. This Perspective focuses upon current progress in clarifications contradiction crystal packing–impact relationship EMs. Also, we propose strategies creating new LSHEMs desensitized through engineering, covering traditional composed neutral single-component molecules, cocrystals, ionic salts. Two levels intrinsic molecule crystal, accounted constructing LSHEMs: at molecular level, it is proposed to store much chemical bonds avoiding any bond formation an that too weak intrinsically safety; level suggested intermolecular interactions be enhanced increase packing compactness density strengthen anisotropy facilitate ready shear slide mechanical sensitivity; overall, a big π-bonded oxygen close zero hydrogen bond-aided face-to-face π–π stacking preferred as LSHEM. Hopefully, this will set root establishing systematic theory LSHEMs.

Language: Английский

Citations

149
Molecular perovskite high-energetic materials DOI Open Access
Shao‐Li Chen, Zirun Yang,

Bin-Jie Wang

et al.

Science China Materials, Journal Year: 2018, Volume and Issue: 61(8), P. 1123 - 1128

Published: Feb. 10, 2018

Language: Английский

Citations

143
A Highly Stable and Insensitive Fused Triazolo–Triazine Explosive (TTX) DOI
Dheeraj Kumar, Gregory H. Imler,

Damon A. Parrish

et al.

Chemistry - A European Journal, Journal Year: 2016, Volume and Issue: 23(8), P. 1743 - 1747

Published: Nov. 8, 2016

A fused-ring conjugated energetic molecule, 4-amino-3,7-dinitro-[1,2,4]triazolo[5,1-c] [1,2,4]triazine (TTX), has been synthesized in good yield a two-step process starting from the known 5-amino-3-nitro-1H-1,2,4-triazole (ANTA). Characterization of TTX shows that it possesses properties approaching those 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX), but with higher thermal stability and lower sensitivity towards impact friction.

Language: Английский

Citations

104
ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion DOI
Xiaoxia Li, Mo Zheng, Chunxing Ren

et al.

Energy & Fuels, Journal Year: 2021, Volume and Issue: 35(15), P. 11707 - 11739

Published: July 14, 2021

The methodology development and applications of ReaxFF molecular dynamics (ReaxFF MD) in unraveling the complex reactions kinetics for pyrolysis oxidation organic systems are reviewed. Particular attention is given to large-scale MD simulation method ∼10,000 atoms practical strategies overcome temporal–spatial limits as much possible. High-performance computing codes running on CPU cluster/supercomputers GPU were overviewed. GPU-enabled code like GMD-Reax revolutionizing simulations run mainly a single GPU. A step-forward reaction analysis was achieved VARxMD reveal detailed based identification bond types unique species that allows categorization pathways through structure searching sites reactants/products. Efforts extracting rate constants modeling from unperturbed reviewed, challenges remain. important factors model scale effects, elevated temperature, possible validation results theoretically experimentally illustrated discussed. novel hybrid proposed recently may expand connect with realistic scenarios engine combustion relevant chemical effects aerospace vehicle materials briefed. practices understanding similarities differences reactivity mechanisms liquid hydrocarbon fuels, solid fuels (coal, biomass, polymer), energetic CL-20 its cocrystals briefly described, which indicates feasible straight means capture an almost entire process evaluate computationally. There still great deal work be done push boundaries forward. With constant improvement force field capability, playing key role potential various can expected.

Language: Английский

Citations

102
Advanced energetic materials: novel strategies and versatile applications DOI
Sergei G. Zlotin, Aleksandr M. Churakov, Mikhail P. Egorov

et al.

Mendeleev Communications, Journal Year: 2021, Volume and Issue: 31(6), P. 731 - 749

Published: Nov. 1, 2021

Language: Английский

Citations

89
Achieving Balanced Energetics through Cocrystallization DOI Creative Commons
Michael K. Bellas, Adam J. Matzger

Angewandte Chemie International Edition, Journal Year: 2019, Volume and Issue: 58(48), P. 17185 - 17188

Published: Sept. 23, 2019

Achieving energetic materials with a balanced ratio of oxidant to fuel is challenge that has been difficult meet through molecular synthesis. The alternative approach, composite formulation, fails achieve intimate association the components detriment performance. Herein, oxidizer ammonium dinitramide (ADN) combined fuel-rich pyrazine-1,4-dioxide via cocrystallization. result material oxidant/fuel in which maintain association. exhibits desirable physical and properties are much improved over ADN comparable contemporary energetics.

Language: Английский

Citations

85
Review of the Intermolecular Interactions in Energetic Molecular Cocrystals DOI
Guangrui Liu, Su‐Huai Wei, Chaoyang Zhang

et al.

Crystal Growth & Design, Journal Year: 2020, Volume and Issue: 20(10), P. 7065 - 7079

Published: Aug. 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.

Language: Английский

Citations

79
1,3,4‐Oxadiazole Bridges: A Strategy to Improve Energetics at the Molecular Level DOI
Jinchao Ma, Ajay Kumar Chinnam, Guangbin Cheng

et al.

Angewandte Chemie International Edition, Journal Year: 2020, Volume and Issue: 60(10), P. 5497 - 5504

Published: Dec. 5, 2020

Abstract Many energetic materials synthesized to date have limited applications because of low thermal and/or mechanical stability. This limitation can be overcome by introducing structural modifications such as a bridging group. In this study, series 1,3,4‐oxadiazole‐bridged furazans was prepared. Their structures were confirmed 1 H and 13 C NMR, infrared, elemental, X‐ray crystallographic analyses. The stability, friction sensitivity, impact detonation velocity, pressure evaluated. hydroxylammonium salt 8 has an excellent performance ( D =9101 m s −1 , P =37.9 GPa) insensitive properties (IS=17.4 J, FS=330 N), which show its great potential high‐performance explosive. Using quantum computation crystal structure analysis, the effect introduction 1,3,4‐oxadiazole moiety on molecular reactivity difference between sensitivities stabilities mono‐ bis‐1,3,4‐oxadiazole bridges are considered. synthetic method for systematic study compounds provide theoretical basis future energetics design.

Language: Английский

Citations

74