Quantum Chemistry Modeling of the Unimolecular Decomposition Mechanism and Substituent Effects of Pyrazolo-tetrazine: A Case Study of BITE-101
Available online 30 January 2025
4-amino-7,8-dinitropyrazolo-[5,1-d][1,2,3,5]-tetrazine 2-oxide (BITE-101) outperforms the benchmark explosive HMX in all aspects, showing application prospects as a new generation of high energy density...
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Region distribution of PTFE/Al-Ti composite jet and its penetration-deflagration damage mechanism for multi-spaced targets
Available online 23 January 2025
The reactive material-metal composite jet has received increasing attention due to the dual penetration-deflagration enhancement effect from high penetration of metal and deflagration reaction of Al...
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Electrochemical nitration to synthesize 1,3,4- trinitropyrazole
Available online 10 January 2025
To explore a sustainable nitration method for energetic materials, thereby mitigating the risks associated with the use of strong acids and oxidants typically employed in conventional synthesis. The...
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Advancing thermal stability through positional pyrazole isomerization: synthesis and characterization of 2’-(1H-pyrazol-4-yl)-1H,2’H-5,5’-bistetrazole and its energetic derivatives
Available online 6 January 2025
The development of energetic compounds with superior comprehensive properties remains a central focus in energetic materials research. By employing positional pyrazole isomerization, we have successfully...
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A low-cost bionic interface modification strategy for enhancing the safety performance of energetic powders using PCPA@MXene double coating
Available online 6 January 2025
Based on a simple catechol-amine co-precipitation strategy and biomimetic adhesion characteristics, this study prepared a desensitized CL-20@PCPA core-shell energetic powder using the phenolic and amino...
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Anisotropic shock response in oriented omnidirectional TATB supercells based on reactive molecular dynamics simulations
December 2024
1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) is a highly insensitive energetic material used in applications where extreme safety is required primarily. Ensuring the safe use of TATB as planned relies...
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Micromechanical models and experiments for diffractive elastic constants of TATB-based polymer-bonded explosives
December 2024
TATB-based polymer-bonded explosives (PBXs) exhibit intricate internal stress distributions due to crystal anisotropy. When diffraction techniques are employed to measure these internal residual stresses,...
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Shock reaction model for impact energy release behavior of Al/PTFE reactive material
December 2024
Metal/polymer reactive materials are inert under normal temperature and pressure conditions and possess a certain level of structural strength, allowing them to be fabricated into components such as...
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A density functional theory investigation of the substituent effect on acyclovir and guanine derivatives for applications on energetic materials
December 2024
The main challenge in designing new energetic materials is to find a good balance between four seemingly incompatible requirements, namely, high-energy content, low sensitivity, low production costs...
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Machine learning-assisted quantitative prediction of thermal decomposition temperatures of energetic materials and their thermal stability analysis
December 2024
In this study, machine learning (ML)-assisted regression modeling was conducted to predict the thermal decomposition temperatures and explore the factors that correlate with the thermal stability of...
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December 2024
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Effects of the crystallinity of fluoropolymer binders components in polymer-bonded explosives on shock Hugoniots: A computational study
December 2024
Fluoropolymers play a crucial role as binders in polymer-bonded explosive (PBX) formulations. However, there is a lack of clear understanding of the effects of increased fluoropolymer crystallinity...
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EM Database v1.0: A benchmark informatics platform for data-driven discovery of energetic materials
December 2024
Large-scale data demonstrates great significance for the discovery of novel energetic materials (EMs). However, the open-source databases of EMs are not readily available. In pursuit of high-performance...
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Identifying the determining factors of detonation properties for linear nitroaliphatics with high-throughput computation and machine learning
December 2024
In this work, a high-throughput computation (HTC) and machine learning (ML) combined method was applied to identify the determining factors of the detonation velocity (vd) and detonation pressure (pd)...
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[2+2] and [2+1] cycloaddition of myrcene for synthesis of highly strained bio-fuels with high density and high impulse
Available online 30 November 2024
Developing bio-fuels provides a sustainable strategy to reduce the dependence on finite fossil fuels. But biomass-based fuel molecules usually lack strained structure, resulting in undesirable density...
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Vicinal Combination of N—NH2 and C—NO2 Benefitting for Low Sensitivity and High Energy Azole Molecules: A Strategy Developed from Isomerization
Available online 29 November 2024
It is nowadays challenging to create low sensitivity and high energy molecules (LSHEMs), largely restricted by the high complexity and difficult interpretation of composition-structure-property relationships...
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Quantifying the Influence of Dispersion Interactions on the Elastic Properties of Energetic NTO Polymorphs
Available online 29 November 2024
3-Nitro-1,2,4-triazole-5-one (NTO) is a promising energetic compound with high energy and low sensitivity. Herein, the elastic properties of three NTO polymorphs are studied using dispersion-corrected...
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Research progress of energetic coordination complexes with laser ignition performance
Available online 29 November 2024
In recent years, laser ignition technology has aroused great attention due to its advantages of simple operation, high safety and strong anti-electromagnetic interference ability. One of the key factors...
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Constructing high-performance and stable energetic salts through enhanced conjugation and increased hydrogen bonds
Available online 20 November 2024
The pursuit of novel energetic materials with enhanced energy and safety represents an enduring challenge. Towards this goal, we employed the energetic salts to design and synthesize a metal salt (1)...
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A new fluorescent probe based on BODIPY for testing NO2 released from propellants
Available online 16 November 2024
After long-term storage, solid propellants often exhibit various aging characteristics. This study presents a strategy for assessing the state of propellants using the Boron-dipyrrole Ni complex (BDP-Ni)...
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Real-time X-ray diffraction measurement on laser shock-loaded hexanitrostilbene (HNS)
September 2024
Understanding the lattice evolution of hexanitrostilbene (HNS) is crucial for ensuring its safety and reliability under shock loading. However, the lack of in situ, real-time diagnostics has limited...
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Dual control over the reignition and combustion performance of hydroxylammonium nitrate-based gel propellants
September 2024
Hydroxylammonium nitrate (HAN; NH3OH + NO3−), a green and non-toxic monopropellant, finds wide application in liquid and controllable solid propulsion. Gel propulsion enjoys advantages such as a high...
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Interactions between a neutral polymeric bonding agent and nitramine explosives and their influencing factors
September 2024
Neutral polymer bonding agents (NPBAs) have proven highly effective in enhancing the interfacial bonding between the bonding matrix and nitramine explosives such as cyclic trimethylene trinitramine...
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A new sulfur-containing laser-sensitive primary explosive based on thiazole-4-carbohydrazide
September 2024
This study effectively synthesized thiazole-4-carbohydrazide (SZCA) and its ionic salt SZCA·HClO4 and energetic complex Cu(SZCA)2(ClO4)2 (ECC-1). The new compound SZCA, SZCA·HClO4 and ECC-1 were fully...
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Tensors of thermal deformation for various polymorphic modifications of 2,4-dinitroanisole
September 2024
The anisotropic characteristics of thermal deformation of ultrapure 2,4-dinitroanisole (2,4-DNAN) crystals were determined by the methods of powder thermorentgenography of the internal standard. The...
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