Preparation and properties of co-mixed crystals of 1,3-di- and 1,3,5-tri-amino-2,4,6-trinitrobenzenes with attractive cyclic nitramines

Journal of Industrial and Engineering Chemistry, Journal Year: 2022, Volume and Issue: 115, P. 135 - 146

Published: July 30, 2022

Language: Английский

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Verification of the Accuracy and Efficiency of Dispersion-Corrected Density Functional Theory Methods to Describe the Lattice Structure and Energy of Energetic Cocrystals

Crystal Growth & Design, Journal Year: 2022, Volume and Issue: 22(9), P. 5307 - 5321

Published: Aug. 22, 2022

Energetic cocrystals (ECCs), as a promising alternative to new energetic materials, are attracting increasing attention. However, it is challenge accurately describe their structural and properties using quantum chemistry approaches. In this work, 13 dispersion-corrected density function theory potentials, well the original PBE functional, adopted evaluate accuracy efficiency in describing lattice parameters energy of 53 ECCs. These ECCs classified into three categories terms characteristics intermolecular interactions therein; that is, C-ECCs, T-ECCs, H-ECCs feature common weak interaction, π-stacking, rather strong hydrogen bonds (HBs), respectively. Generally, PBE-D3(0), PBE-D3(BJ), PBE-TS, PBE-TS(HI), optPBE-vdW, vdW-DF2 methods provide good description for all ECCs, these somewhat dependent on type ECCs; PBE-D3(BJ) best H-ECCs, contrast, most reliable prediction among six accurate potentials parameters. Accounting both time consumption, PBE-D2, recommended dominated by interactions, HBs, This work provides guidelines select appropriate molecular crystals.

Language: Английский

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A complete thermal decomposition mechanism study of an energetic‐energetic CL‐20/DNT cocrystal at different extreme temperatures by using ReaxFF reactive molecular dynamics simulations

Journal of Molecular Structure, Journal Year: 2022, Volume and Issue: 1269, P. 133691 - 133691

Published: July 16, 2022

Language: Английский

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Preparation of low hygroscopicity ADN-based energetic composite microspheres and their performance study

AIP Advances, Journal Year: 2023, Volume and Issue: 13(5)

Published: May 1, 2023

In order to reduce the hygroscopicity of ammonium dinitramide (ADN), four different ADN/nitrocellulose (NC) samples were prepared from acetone solutions using electrostatic spraying, with concentrations 2.5, 5, 7.5, and 10 mg ml−1. The morphology was analyzed by scanning electron microscopy, regular uniform size examined x-ray powder diffraction differential calorimetry investigate crystal structure obtain their thermal decomposition properties. Additionally, mechanical sensitivity microspheres also obtained these studies. ADN/NC energetic complexes at a concentration 5 ml−1 found be spherical, in shape, size. apparent activation energy critical temperature for explosion reduced. impact sensitivities comparable those raw material, whereas friction enhanced. Water absorption tests showed that moisture ADN 32.12%, sample after coating 3.75%. significantly

Language: Английский

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CL‐20/4,5‐MDNI crystal growth and morphology under different conditions: A molecular dynamics simulation

Journal of the Chinese Chemical Society, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 25, 2024

Abstract CL‐20/4,5‐MDNI exists in two cocrystal forms with different stoichiometric ratios of 1:1 and 1:3. The properties (such as blast performance, thermal sensitivity, density) the cocrystals are significantly different, but both expected to become new high‐energy insensitive explosives have good applications. AE model molecular dynamics were used simulate crystal morphology important planes 1:3 under vacuum conditions, well five solvents temperatures. has main growth (002), (102), (111), (020) (021), which (002) largest proportion. six (001), (010), (011), (100), (101) (001) accounts for aspect ratio acetonitrile methanol 1.936 1.680, respectively. results consistent experiments, certain guiding significance obtain a closer spherical shape.

Language: Английский

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High-Energetic Salts and Metal Complexes: Comprehensive Overview with a Focus on Use in Homemade Explosives (HME)

Molecules, Journal Year: 2024, Volume and Issue: 29(23), P. 5588 - 5588

Published: Nov. 26, 2024

Metal-containing compounds form a large and rapidly expanding group of high-energy materials. Many in this class attract the attention non-professionals, who may attempt illegal production explosives. Several these substances have been commercially available pose significant danger if used by terrorists or for criminal purposes. Others are experimental compounds, kinds curiosities, often created pyrotechnics enthusiasts, which can present serious risks to both creators their immediate surroundings. The internet hosts vast amount information, including recipes discussions on forums, private websites, social media, more. This paper aims review variety metal-containing explosives discuss appeal potential accessibility unauthorized individuals.

Language: Английский

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Design of two-component molecular crystals with defined melting points

CrystEngComm, Journal Year: 2023, Volume and Issue: 25(8), P. 1202 - 1206

Published: Jan. 1, 2023

The approach proposed in this study disclosed opportunities to predict whether it is possible obtain co-crystals/salts with melting temperatures above/below the of individual components.

Language: Английский

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Crystal morphology prediction of CL-20 and 1,4-DNI co-crystal at different temperatures

Journal of Molecular Modeling, Journal Year: 2023, Volume and Issue: 29(5)

Published: April 12, 2023

Language: Английский

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Noncovalent modification induced 2D planar stacking: A promising strategy for high-energy insensitive materials

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1297, P. 136959 - 136959

Published: Oct. 29, 2023

Language: Английский

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Improved stability of picric acid: 1-aminopyrene’ charge-transfer complex: Synthesis, characterization, energetic performance and molecular docking study with B-DNA

Journal of Molecular Structure, Journal Year: 2022, Volume and Issue: 1262, P. 133058 - 133058

Published: April 10, 2022

Language: Английский

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