Determining the mechanical and decomposition properties of high energetic materials (α-RDX, β-HMX, and ε-CL-20) using a neural network potential DOI
Mingjie Wen, Xiaoya Chang, Yabei Xu

et al.

Physical Chemistry Chemical Physics, Journal Year: 2024, Volume and Issue: 26(13), P. 9984 - 9997

Published: Jan. 1, 2024

NNP models covering three typical C/H/N/O element HEMs were developed to capture the mechanical and decomposition properties of RDX, HMX CL-20. The trajectory is mainly divided into two stages: pyrolysis oxidation.

Language: Английский

Power of sulfur – Chemistry, properties, laser ignition and theoretical studies of energetic perchlorate-free 1,3,4-thiadiazole nitramines DOI
Jagadish Das,

Daniel Shem‐Tov,

Shijie Zhang

et al.

Chemical Engineering Journal, Journal Year: 2022, Volume and Issue: 443, P. 136246 - 136246

Published: April 6, 2022

Language: Английский

Citations

29
1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB): Enlightening the way to create new Low-Sensitivity and High-Energy materials from a viewpoint of multiscale DOI

Chunjie Zuo,

Chaoyang Zhang

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: 490, P. 151737 - 151737

Published: April 27, 2024

Language: Английский

Citations

8
Insights into Structural and Energetic Features of 3,5-Dinitropyrazole-4-carboxylic Acid and Its Energetic Salts DOI
Krishna Pandey, Priyanka Das, Prachi Bhatia

et al.

Crystal Growth & Design, Journal Year: 2024, Volume and Issue: 24(16), P. 6790 - 6799

Published: July 31, 2024

The dominance of nitro pyrazole-based explosives in the recently reported high-performing energetic materials motivated us to comprehensively investigate energy–stability correlation among different compounds based on 3,5-dinitro pyrazoles employing various computational methods. We also explored and physicochemical properties overlooked compound 3,5-dinitropyrazole-4-carboxylic acid (CDNP). This study revealed that CDNP exhibits highest thermal stability 4-substituted-3,5-dinitropyrazoles, combined with an acceptable performance. These characteristics are attributed its layered packing, strong intermolecular interactions, carbonyl bonds. Furthermore, dicationic salt formation further allowed fine-tune overall performance stability. dihydroxylammonium (5) shows best performance, comparable well-known traditional explosive TATB, good low sensitivity toward impact friction.

Language: Английский

Citations

8
Co-agglomerated crystals of cyclic nitramines with the nitrogen rich 3,6-bis(1H-1,2,3,4-tetrazol-5-ylamino)-1,2,4,5-tetrazine (BTATz) DOI
Veerabhadragouda B. Patil,

Petr Bělina,

W. A. Trzciński

et al.

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: 483, P. 149029 - 149029

Published: Jan. 23, 2024

Language: Английский

Citations

7
Determining the mechanical and decomposition properties of high energetic materials (α-RDX, β-HMX, and ε-CL-20) using a neural network potential DOI
Mingjie Wen, Xiaoya Chang, Yabei Xu

et al.

Physical Chemistry Chemical Physics, Journal Year: 2024, Volume and Issue: 26(13), P. 9984 - 9997

Published: Jan. 1, 2024

NNP models covering three typical C/H/N/O element HEMs were developed to capture the mechanical and decomposition properties of RDX, HMX CL-20. The trajectory is mainly divided into two stages: pyrolysis oxidation.

Language: Английский

Citations

7