Construction and Modification of Nitrogen-Rich Polycyclic Frameworks: A Promising Fused Tricyclic Host–Guest Energetic Material with Heat Resistance, High Energy, and Low Sensitivity

ACS Applied Materials & Interfaces, Journal Year: 2024, Volume and Issue: 16(27), P. 35232 - 35244

Published: June 25, 2024

The construction and modification of novel energetic frameworks to achieve an ideal balance between high energy density good stability are a continuous pursuit for researchers. In this work, fused [5,6,5]-tricyclic framework was utilized as the host encapsulate oxidant molecules first time. A series new pyridazine-based [5,6] [5,6,5] polycyclic nitrogen-rich skeletons their derivatives were designed synthesized. Two strategies, amino oxidation host-guest inclusion, used modify skeleton in only one step. All compounds exhibit comprehensive properties (

Language: Английский

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Host–Guest Technique for Designing Highly Energetic Compounds with the Nitroamino Group

Organic Letters, Journal Year: 2024, Volume and Issue: 26(21), P. 4417 - 4421

Published: Feb. 8, 2024

A new energetic material, 2-azido-4,7-nitroamino-1

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Development of novel HNIW/N2 host-guest explosives with enhanced stability and performance via pressure-temperature strategy

Chemical Engineering Science, Journal Year: 2025, Volume and Issue: unknown, P. 121742 - 121742

Published: April 1, 2025

Language: Английский

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First-principles calculations of structural, mechanical and electronic properties of erythritol tetranitrate, 2,4-dinitro- 1H-imidazole, 5-amino- 3,4-dinitro- 1H-pyrazole, 1,1'-dinitro- 3,3'-azo- 1,2,4-triazole, 1-(4-Nitro- 1H-pyrazol- 3-yl)- 1H-tetrazole and ammonium dinitroguanidine

Journal of Molecular Modeling, Journal Year: 2025, Volume and Issue: 31(6)

Published: May 13, 2025

Language: Английский

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Modulation of Crystal Growth of an Energetic Metal–Organic Framework on the Surfaces of Graphene Derivatives for Improved Detonation Performance

Langmuir, Journal Year: 2022, Volume and Issue: 38(48), P. 14959 - 14968

Published: Nov. 23, 2022

Energetic materials are a special class of energy composed C, H, O, and N. Their safety always deteriorates with increasing energy. Regulating the properties energetic to meet application requirements is one focuses research in this field. metal-organic frameworks (EMOFs) good candidates as primary explosives replace lead azide (LA) other containing toxic metal elements. However, remains biggest concern applications. In paper, crystal morphology modulation EMOF was carried out by stepwise coordination ions ligands on surfaces graphene oxide (GO) amino-functionalized (AGO). Two composite materials, Cu-AFTO@GO Cu-AFTO@AGO, were successfully synthesized also (Cu-AFTO). The structures morphologies these fully characterized. thermal decomposition behaviors, mechanical sensitivity, electrostatic discharge sensitivity investigated detail. electric ignition ability two tested. This study shows that it possible reduce diameter crystals from hundreds microns tens nanometers method. high electrical conductivity sensitivity-reducing effect GO and/or AGO allow nanosized have lower threshold sensitivity.

Language: Английский

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Effects of Different Guests on Pyrolysis Mechanism of α-CL−20/Guest at High Temperatures by Reactive Molecular Dynamics Simulations at High Temperatures

International Journal of Molecular Sciences, Journal Year: 2023, Volume and Issue: 24(3), P. 1840 - 1840

Published: Jan. 17, 2023

The host-guest inclusion strategy has the potential to surpass limitations of energy density and suboptimal performances single explosives. guest molecules can not only enhance detonation performance host explosives but also their stability. Therefore, a deep analysis role influence on pyrolysis decomposition explosive is necessary. whole reaction stage CL-20/H2O, CL-20/CO2, CL-20/N2O, CL-20/NH2OH was calculated by ReaxFF-MD. incorporation CO2, N2O NH2OH significantly increase levels CL-20. However, different guests have little initial paths Ea1 Ea2 values systems are higher than CL-20/H2O system. Clearly, N2O, inhibit intermediate CL-20/H2O. Guest become heavily involved in rates. k1 CL-20/N2O larger that at high temperatures. CL-20/CO2 system very complex, which be affected deeply k2 smaller shows difference For system, k3 value CO2 slightly for systems, while N2 H2O systems. These mechanisms revealed early stages CL-20 play an important subsequently.

Language: Английский

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Constructing Planar C–N Bond-Linked Bi-Triazole High-Energy Explosives via the Formation of Salts

Bulletin of the Chemical Society of Japan, Journal Year: 2022, Volume and Issue: 95(6), P. 898 - 908

Published: April 18, 2022

Energy and safety are the two most concerning properties of energetic materials (EMs). Design synthesis planar molecules is considered to be an effective way obtain high-energy low-sensitivity EMs. In this study, a new C–N bond-linked bi-triazole compound, 3,4′,5-triamine-1,3′-bi(1,2,4-triazole) (1), its nitrate (1a) perchlorate salt (1b), as well nitrification product, 5-amino-3,4′-dinitramide-1,3′-bi(1,2,4-triazole) (2), corresponding sodium (2a) potassium (2b) were designed synthesized. All compounds fully characterized. The molecular structures 1, 1a, 1b, 2a, 2b confirmed by single-crystal X-ray structure analyses. It was found that 1 exhibits non-planar loose stacking, while exhibit compact face-to-face layered packing structures, 2a wave-like stacking. physicochemical all compounds, such density, thermal stability, mechanical sensitivity, studied. have low impact friction sensitivity good stability. addition, Hirshfeld surfaces (HS), independent gradient model (IGM) analyses combined with revealed intermolecular interactions in clarified relationship between properties. sophisticated hydrogen bonds nitrate/perchlorate ions driving force formation structures. Detonation calculated professional software package EXPLO5 showed 1a (D = 8872 m·s−1, P 34.8 GPa) 1b 8956 35.1 detonation performance. Synthesizing salts based on (1) improve planarity thus reaching optimum balance high level performance low-sensitivity.

Language: Английский

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Effects of Different Guests on Pyrolysis Mechanism of Α-CL-20/Guest at High Temperatures by Reactive Molecular Dynamics Simulations at High Temperatures

Published: Jan. 16, 2023

The host-guest inclusion strategy has potential to surpass the limitations of energy density and suboptimal performances single explosives. guest molecules can not only enhance detonation performance host explosives but also their stability. Therefore, deeply analysis role influence on pyrolysis decomposition explosive is necessary. whole reaction stage CL-20/H2O, CL-20/CO2, CL-20/N2O, CL-20/NH2OH was calculated by ReaxFF-MD. incorporation CO2, N2O NH2OH significantly increase levels CL-20. However, different little initial paths Ea1 Ea2 values systems are higher than CL-20/H2O system. Clearly, N2O, inhibit intermediate CL-20/H2O. Guest get heavily involved in rate. k1 CL-20/N2O larger that at high temperatures. CL-20/CO2 system much complex, which be affected k2 smaller difference For system, k3 value CO2 slight for systems, while N2 H2O systems. These mechanisms revealed early stages CL-20, play an important subsequently.

Language: Английский

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Strategy for Balance Energy and Safety: Salt Formation of Nitrogen-Rich Bicyclic Compounds Based on 1,2,4-Triazole

Crystal Growth & Design, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 12, 2024

Language: Английский

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Research on Integrated Parallel Reactions for the High Throughput Preparation Energetic Materials

Journal of Physics Conference Series, Journal Year: 2023, Volume and Issue: 2478(3), P. 032077 - 032077

Published: June 1, 2023

Abstract The high-throughput automatic sample addition platform technology was applied to the large-scale addition, pretreatment, and synthesis of simple compounds in many fields. With introduction material genome into field high energy energetic materials (HEDMs), (EMG) project is implemented. Completing different reaction types at same time has become key materials. In this study, three common synthetic methods (nitration, oxidation ion exchange reactions) were selected successfully integrated on platform. parallel reactions could be used for preparing method viable HEDMs. improves efficiency, safety, labor costs compared conventional methods, which great significance accelerating

Language: Английский

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