Accelerating the discovery of insensitive high-energy-density materials by a materials genome approach

Nature Communications, Journal Year: 2018, Volume and Issue: 9(1)

Published: June 18, 2018

Finding new high-energy-density materials with desired properties has been intensely-pursued in recent decades. However, the contradictory relationship between high energy and low mechanical sensitivity makes innovation of insensitive an enormous challenge. Here, we show how a genome approach can be used to accelerate discovery high-energy explosives by identification "genetic" features, rapid molecular design, screening, as well experimental synthesis target molecule, 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide. This as-synthesized energetic compound exhibits graphite-like layered crystal structure measured density 1.95 g cm-3, thermal decomposition temperature 284 °C, detonation velocity 9169 m s-1, extremely sensitivities (impact sensitivity, >60 J friction >360 N). Besides considered system six-member aromatic hetero-aromatic rings, this also applicable development high-performing materials.

Language: Английский

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A green metal-free fused-ring initiating substance

Nature Communications, Journal Year: 2019, Volume and Issue: 10(1)

Published: March 22, 2019

Abstract Over the past century, search for lead-free, environmentally friendly initiating substances has been a highly challenging task in field of energetic materials. Here, an organic primary explosive featuring fused-ring structure, 6-nitro-7-azido-pyrazol[3,4-d][1,2,3]triazine-2-oxide, was designed and synthesized through facile two-step reaction from commercially available reagents. This substance meets nearly all stringent criteria explosives commercial applications: it is free toxic metals perchlorate, high density, priming ability, unusual sensitivities towards non-explosive stimuli, excellent environmental resistance, decent thermal stability, detonation performance, satisfactory flowability pressure durability, low-cost easy to scale-up. These combined properties performance measures surpass current widely used explosive, DDNP. The reported herein may find real-world application as device near future.

Language: Английский

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Recent developments in nickel-based superalloys for gas turbine applications: Review

Journal of Alloys and Compounds, Journal Year: 2023, Volume and Issue: 963, P. 171128 - 171128

Published: June 25, 2023

Language: Английский

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Recent synthetic efforts towards high energy density materials: How to design high-performance energetic structures?

FirePhysChem, Journal Year: 2021, Volume and Issue: 2(2), P. 83 - 139

Published: Oct. 1, 2021

Energetic material is a very essential company of compounds, widely used in various fields, primarily the military industry and space technologies. These compounds are unique that they capable instantly decomposing to release enormous energy. The chemical diversity energetic organic constantly increasing through combination high-nitrogen frameworks explosophoric groups, which follows overall trend interest their chemistry applications. scientific community looking for more powerful less sensitive external impulses both civilian use. Herein, detailed overview regarding classic novel groups frameworks, as well description selected synthesis target has been given time period since 2010. physical properties performances benchmark prospective also collected.

Language: Английский

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Tri-explosophoric groups driven fused energetic heterocycles featuring superior energetic and safety performances outperforms HMX

Nature Communications, Journal Year: 2022, Volume and Issue: 13(1)

Published: Sept. 28, 2022

The design and synthesis of novel energetic compounds with integrated properties high density, energy, good thermal stability sensitivities is particularly challenging due to the inherent contradiction between energy safety for compounds. In this study, a structure 4-amino-7,8-dinitropyrazolo-[5,1-d] [1,2,3,5]-tetrazine 2-oxide (BITE-101) designed synthesized in three steps. With help complementary advantages different explosophoric groups diverse weak interactions, BITE-101 superior benchmark explosive HMX all respects, including higher density 1.957 g·cm

Language: Английский

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Tunable Polydopamine Coating: Surface Modification of Polymer Bonded Explosives to Enhance Thermal Stability and Combustion Performance

Colloids and Surfaces A Physicochemical and Engineering Aspects, Journal Year: 2025, Volume and Issue: unknown, P. 136118 - 136118

Published: Jan. 1, 2025

Language: Английский

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Crystal Engineering for Creating Low Sensitivity and Highly Energetic Materials

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

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Molecular perovskite high-energetic materials

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

Published: Feb. 10, 2018

Language: Английский

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Synthesis and Characterization of cyclo-Pentazolate Salts of NH₄⁺, NH₃OH⁺, N₂H₅⁺, C(NH₂)₃⁺, and N(CH₃)₄⁺

Journal of the American Chemical Society, Journal Year: 2018, Volume and Issue: 140(48), P. 16488 - 16494

Published: Nov. 5, 2018

A breakthrough in polynitrogen chemistry was recently achieved by our bulk synthesis of (N5)6(H3O)3(NH4)4Cl which the cyclo-pentazolate anions were stabilized extensively hydrogen bridges with NH4+ and OH3+ cations. Significant efforts have been carried out to replace these nonenergetic cations Cl– anion more energetic In this paper, metathetical syntheses salts containing simple nitrogen-rich NH4+, NH3OH+, N2H5+, C(NH2)3+, N(CH3)4+ are reported. These characterized their crystal structures; vibrational, mass, multinuclear NMR spectra; thermal stability measurements; sensitivity data; performance calculations. It is shown that cyclo-pentazolates than corresponding azides but thermally less stable decomposing range 80 °C 105 °C. As explosives, hydrazinium hydroxyl ammonium predicted match detonation pressure RDX exhibit significantly higher velocities HMX comparable impact friction sensitivities. Although salt has a lower RDX, its velocity also exceeds those HMX. rocket propellant, exceed performances The structures show generally bonds cations, except for exhibits strong cation-π interactions. This difference stabilization detectable vibrational spectra decrease cyclo-N5− stretching vibrations about 20 cm–1.

Language: Английский

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Molecular and Crystal Features of Thermostable Energetic Materials: Guidelines for Architecture of “Bridged” Compounds

ACS Central Science, Journal Year: 2019, Volume and Issue: 6(1), P. 54 - 75

Published: Dec. 27, 2019

Extensive density functional theory (DFT) calculation and data analysis on molecular crystal level features of 60 reported energetic materials (EMs) allowed us to define key descriptors that are characteristics these compounds' thermostability. We see as reminiscent "Lipinski's rule 5", which revolutionized the design new orally active pharmaceutical molecules. The proposed for thermostable EMs a type design, location weakest bond in molecule, well specific ranges oxygen balance, packing coefficient, Hirshfeld surface hydrogen bonding, lattice energy. On this basis, we designed three containing bridged, 3,5-dinitropyrazole moieties, HL3, HL7, HL9, were synthesized, characterized, evaluated small-scale field detonation experiments. best overall performing compound HL7 exhibited an onset decomposition temperature 341 °C has 1.865 g cm–3, calculated velocity maximum pressure 8517 m s–1 30.6 GPa, respectively. Considering HL7's impressive safety parameters [impact sensitivity (IS) = 22 J; friction (FS) 352; electrostatic discharge (ESD) 1.05 J] results experiments, guidelines should further promote rational novel EMs, suitable deep drilling, space exploration, other high-value defense civil applications.

Language: Английский

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