A5026187989- Energetic Materials and Combustion
- Thermal and Kinetic Analysis
- Crystallography and molecular interactions
- Crystallization and Solubility Studies
- Rocket and propulsion systems research
- Combustion and Detonation Processes
- X-ray Diffraction in Crystallography
- Chemical Thermodynamics and Molecular Structure
- High-pressure geophysics and materials
- Chemical Reactions and Mechanisms
- High-Velocity Impact and Material Behavior
- Guidance and Control Systems
- nanoparticles nucleation surface interactions
- Molecular Junctions and Nanostructures
- Nonlinear Optical Materials Research
- Metal Forming Simulation Techniques
- Electromagnetic Launch and Propulsion Technology
- Organic Electronics and Photovoltaics
- Synthesis and Biological Evaluation
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Boron and Carbon Nanomaterials Research
- Spectroscopy and Quantum Chemical Studies
- Synthesis of Tetrazole Derivatives
- Advanced Chemical Physics Studies
- Advanced Measurement and Detection Methods
North University of China
2015-2024
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...
A gem-dinitromethyl group was successfully introduced into the TNBI·2H2O structure (TNBI: 4,4′,5,5′-tetranitro-2,2′-bi-1H-imidazole) to obtain 1-(dinitromethyl)-4,4′,5,5′-tetranitro-1H,1′H-2,2′-biimidazole (DNM-TNBI). Benefiting from transformation of an N-H proton a group, current limitations TNBI were well solved. More importantly, DNM-TNBI has high density (1.92 g·cm–3, 298 K), good oxygen balance (15.3%), and excellent detonation properties (Dv = 9102 m·s–1, P 37.6 GPa), suggesting that...
Polymorphism is universal in energetic crystals and brings much complexity revealing the underlying mechanism for materials against external stimuli. This work comprehensively studies molecular conformers (MCs), stacking, related MC energy (MCE) lattice (LE) of polymorphs six common (EMs), including 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX), 1,3,5-trinitro-1,3,5-triazinane (RDX), 2,2-dinitroethylene-1,1-diamine (FOX-7),...
The CL-20-based cocrystals (CCCs) are now the most active in field of energetic cocrystals, due to an advantage high energy density while a disadvantage low stability CL-20, which may be tuned with desired structures and properties by cocrystallization. This work presents comprehensive insight into packing 27 CCCs observed since 2017. First, it shows multiplicity coformer molecules various shapes sizes. Regarding conformers, β-, γ-, η-, ε-, ζ-forms appear CCCs, total above that CL-20...
n−π stacking refers to the molecular through lone-pair electron (n)-π-structure interaction. As an important mode supplementary hydrogen bonding (HB) and π–π stacking, which are usually dominant in intermolecular interaction, it has generally been ignored energetic crystals. This work extracts typical stacked single-component crystals cocrystals from CSD categorizes them into three forms, including contacts of NO2 benzene ring, heterocycle, furazan ring–furazan ring. The nature weak...
Polymorphism is universal in organic crystals like conventional energetic materials (EMs), and it may cause a difference thermal stability, one of the most important properties EMs. Nevertheless, deep insights into differences polymorphic EMs are lacking. 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) powerful EM commercialized already possesses three polymorphs stabilized at common condition, which exhibit many performances. However, underlying mechanism responsible for...
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Abstract The cocrystal of 1‐methyl‐3,4,5‐trinitro‐1H‐pyrazole (MTNP) and 2,4,6,8,10,12‐hexanitrohexaazaisowurtzitane (CL‐20) is prepared in ethanol investigated through molecular dynamic quantum chemistry methods. In order to study the solvent effect on growth crystal morphology cocrystal, MTNP/CL‐20‐solvent MTNP/CL‐20‐solution interfacial models are constructed simulated at temperatures ranging from 293 323 K. analyses polarity absorption energy show that molecules have a larger influence...
Theoretical methods involving molecular dynamics (MD) simulation and density functional theory were performed to investigate the different ratios, mechanical Properties, structure, trigger bond, intermolecular interaction of hexaazaisowurtzitane (CL‐20)/nitroguanidine (NQ) cocrystal explosive. Results MD show that CL‐20 NQ packed in ratios 1:1 present larger binding energy better properties than any other which indicates can form stable crystal structure. Shorter length dissociation bond...
Abstract The cocrystal of ammonium dinitramide (ADN)/1,4,7,10,13,16‐hexaoxacyclooctadecane (18‐Crown‐6) has effectively reduced the hygroscopicity ADN. In order to understand effect solvent on crystal growth, interfacial models ADN/18‐Crown‐6–ethanol are built and simulated by molecular dynamics (MD) method at different temperatures (293–323 K, 10 K intervals). energy, mass density, radial distribution function, diffusion capacity analyzed. modified attachment energy (MAE) model is employed...
Study on thermolysis and interaction of NTO/HMX: innovation a mixed explosive model.