Molecular Dynamic Simulation Study on the Influence of Heating Rate on the Thermal Decomposition Process of 1,3,5-Triamino- 2,4,6-Trinitrobenzene (TATB) DOI Creative Commons
Xianfeng Wei,

Shan Sha,

Qingying Duan

et al.

Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 3, 2024

Abstract To clarify the effect of heating rate on thermal decomposition process 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), this study employs molecular dynamic simulations to investigate TATB at rates 20, 40, 60, and 80 K/ps. The initial temperature is uniformly set 300 K, while final 3000 K. Results indicate that within range 300–3000 decreases with increasing rate, whereas increases, consistent experimental pattern. Within studied range, a lower results in longer time, leading increased collision reaction time products, higher probability formation, more stable such as H2O, CO2, N2. Conversely, rates, quantities N2 are reduced. Methods：The Gaussian09 software was used calculate BDEs molecules, MD simulation performed using LAMMPS package. Visualization postprocessing were conducted OVITO software, custom script developed analyze products frequencies.

Language: Английский

Molecular dynamic simulation study on the influence of heating rate on the thermal decomposition process of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) DOI
Xianfeng Wei,

Shan Sha,

Qingying Duan

et al.

Journal of Molecular Modeling, Journal Year: 2025, Volume and Issue: 31(2)

Published: Jan. 14, 2025

Language: Английский

Citations

0
Atmosphere effects on 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) nanoparticle pyrolysis: A ReaxFF Molecular Dynamics study DOI Creative Commons

Jia-lu Guan,

Guan-chen Dong,

Yidan Tao

et al.

Energetic Materials Frontiers, Journal Year: 2025, Volume and Issue: unknown

Published: March 1, 2025

Language: Английский

Citations

0
Efficiently Constructed Core‐Shelled Structured AP‐Based Composites with Excellent Balance of High Energy Release and Low Sensitivity DOI Open Access
Jiahao Yu,

Yong Kou,

Hongbing Lei

et al.

Small, Journal Year: 2025, Volume and Issue: unknown

Published: March 27, 2025

Abstract Ammonium perchlorate (AP) plays an important role in solid propellants because of its high specific impulse, energy density and low cost. However, the excellent performance cannot conceal many shortcomings AP, problems non‐concentrated exothermic, sensitivity hygroscopicity still seriously impede application propellants. In this study, solvent evaporation method is used to directionally modify order cupric oxide (CuO) fluororubber (F 2603 ) shell layers so as obtain AP‐based composites with different core‐shell structures. The interlayer binding energies structures are explored by theoretical calculations, it demonstrated that have stability. addition, CuO valence‐band holes not only reduces peak temperature decomposition AP (440.4 354.5 °C), but also enhances combustion properties undergoing thermite reaction Al. Furthermore, hydrophobicity barrier F greatly strengthened mechanical reduced their sensitivity. summary, core‐shelled prepared strategy possessed 5‐in‐1 properties, which provided a new idea for targeted modulation energetic materials.

Language: Английский

Citations

0
Irregularly mechanical and thermal response of the N-H modes in the FOX-7 energetic material DOI

Jushan Wang,

Zhaoyang Zheng,

Yangyang Zeng

et al.

Physical Chemistry Chemical Physics, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

With the aid of Raman spectroscopy and density functional theory (DFT) calculations, we investigated bonding dynamics FOX-7 under mechanical thermal perturbations.

Language: Английский

Citations

0
Pyrolysis behavior and mechanism of high nitrogen compound 4,4’,6,6’-tetra(azido)-hydrazine-1,3,5-triazine DOI Creative Commons

Ruimin Tang,

Chen Wang,

Meng-En Zhu

et al.

Energetic Materials Frontiers, Journal Year: 2025, Volume and Issue: unknown

Published: April 1, 2025

Language: Английский

Citations

0
Intrinsic self-healing Polyurethanes: Advances, Applications, and future prospects DOI
Roham Ghanbari, Azam Serajian, Shahla Ataei

et al.

European Polymer Journal, Journal Year: 2024, Volume and Issue: 221, P. 113566 - 113566

Published: Nov. 6, 2024

Language: Английский

Citations

3
Size Effect on 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) Nanoparticle Pyrolysis: A ReaxFF Molecular Dynamics Study DOI

Jialu Guan,

Guan-chen Dong,

Jing Lv

et al.

Physical Chemistry Chemical Physics, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

A thermal stimulation molecular dynamics study of nano-TATB particles revealed size-dependent decomposition: smaller are more likely to decompose into small molecules, while larger tend undergo polymerization.

Language: Английский

Citations

1
Vicinal Combination of N—NH2 and C—NO2 Benefitting for Low Sensitivity and High Energy Azole Molecules: A Strategy Developed from Isomerization DOI Creative Commons
Yaoyao Linghu, Chaoyang Zhang

Energetic Materials Frontiers, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 1, 2024

Language: Английский

Citations

0
Molecular Dynamic Simulation Study on the Influence of Heating Rate on the Thermal Decomposition Process of 1,3,5-Triamino- 2,4,6-Trinitrobenzene (TATB) DOI Creative Commons
Xianfeng Wei,

Shan Sha,

Qingying Duan

et al.

Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 3, 2024

Abstract To clarify the effect of heating rate on thermal decomposition process 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), this study employs molecular dynamic simulations to investigate TATB at rates 20, 40, 60, and 80 K/ps. The initial temperature is uniformly set 300 K, while final 3000 K. Results indicate that within range 300–3000 decreases with increasing rate, whereas increases, consistent experimental pattern. Within studied range, a lower results in longer time, leading increased collision reaction time products, higher probability formation, more stable such as H2O, CO2, N2. Conversely, rates, quantities N2 are reduced. Methods：The Gaussian09 software was used calculate BDEs molecules, MD simulation performed using LAMMPS package. Visualization postprocessing were conducted OVITO software, custom script developed analyze products frequencies.

Language: Английский

Citations

0