Comparison study of carbon clusters formation during thermal decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene and benzotrifuroxan: a ReaxFF based sequential molecular dynamics simulation

Huang, Xiaona; Zhao, Xuefeng; Long, Xinping; Dai, Xiaogan; Zhang, Kaili; Li, Ming; Guo, Feng; Qiao, Zhiqiang; Wen, Yushi

doi:10.1039/c9cp05734j

Cited by 12 publications

(7 citation statements)

References 34 publications

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“…At present, MD is often used to study the effect of carbon cluster formation on the detonation properties of explosives. [27] The model containing four detonation products in this work was built from the detonation product data of TATB. As a carbon-rich explosive, TATB has a large amount of solid carbon in its detonation product.…”

Section: Carbon Clustersmentioning

confidence: 99%

Insight into the interaction mechanisms of N₂/H₂O/CO₂/C mixture at extreme conditions by reactive molecular dynamic simulations

Zhu

2021

J Chinese Chemical Soc

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In this study, reactive molecular dynamics (RMD) is used to simulate the dynamics of a four-component mixture containing the detonation products H 2 O, CO 2 , N 2 , and C under high temperatures coupled with high pressures. The thermodynamic properties and interactions of the system were analyzed, and the existence form of carbon clusters was clarified. The results show that the higher the temperature, the faster the potential energy of the system reaches the stable value. There are different types of carbon clusters formed in the system, and most of them include C, N, and O. Carbon clusters with only C atoms are very few. This is due to the high activity of the N and O radicals at high temperature, which form new bonds with the C atoms easily. Besides, the ring-shaped carbon clusters appear with the increase in pressure. It may be inferred that large carbon clusters are easy to form in the temperature range 2000-3000 K and pressure range 25-35 GPa. Our research provides a new insights into the interaction and thermodynamic properties of four-component detonation products under extreme conditions and is helpful for designing new explosives and establishing their equations of state.

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Section: Carbon Clustersmentioning

confidence: 99%

Insight into the interaction mechanisms of N₂/H₂O/CO₂/C mixture at extreme conditions by reactive molecular dynamic simulations

Zhu

2021

J Chinese Chemical Soc

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“…High-energy and low-sensitivity energetic materials have always been the research target in the field of energetic materials [ 1 , 2 , 3 ]. However, high performance and safety are somewhat mutually exclusive for current pure compound explosives, which severely restrict their development and applications [ 4 ]. For example, 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20, also known as HNIW) [ 5 , 6 ], first synthesized by Nielsen in 1987, is the most powerful commercially available explosive for practical application at present, which exhibits high density and high detonation velocity but with relatively high sensitivity to heat, friction and shock.…”

Section: Introductionmentioning

confidence: 99%

Intermolecular Vibration Energy Transfer Process in Two CL-20-Based Cocrystals Theoretically Revealed by Two-Dimensional Infrared Spectra

Ren¹,

Chen

et al. 2022

Molecules

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Inspired by the recent cocrystallization and theory of energetic materials, we theoretically investigated the intermolecular vibrational energy transfer process and the non-covalent intermolecular interactions between explosive compounds. The intermolecular interactions between 2,4,6-trinitrotoluene (TNT) and 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) and between 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) and CL-20 were studied using calculated two-dimensional infrared (2D IR) spectra and the independent gradient model based on the Hirshfeld partition (IGMH) method, respectively. Based on the comparison of the theoretical infrared spectra and optimized geometries with experimental results, the theoretical models can effectively reproduce the experimental geometries. By analyzing cross-peaks in the 2D IR spectra of TNT/CL-20, the intermolecular vibrational energy transfer process between TNT and CL-20 was calculated, and the conclusion was made that the vibrational energy transfer process between CL-20 and TNTII (TNTIII) is relatively slower than between CL-20 and TNTI. As the vibration energy transfer is the bridge of the intermolecular interactions, the weak intermolecular interactions were visualized using the IGMH method, and the results demonstrate that the intermolecular non-covalent interactions of TNT/CL-20 include van der Waals (vdW) interactions and hydrogen bonds, while the intermolecular non-covalent interactions of HMX/CL-20 are mainly comprised of vdW interactions. Further, we determined that the intermolecular interaction can stabilize the trigger bond in TNT/CL-20 and HMX/CL-20 based on Mayer bond order density, and stronger intermolecular interactions generally indicate lower impact sensitivity of energetic materials. We believe that the results obtained in this work are important for a better understanding of the cocrystal mechanism and its application in the field of energetic materials.

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“…Besides, BTF is vulnerable to thermal decomposition with the melting point at 196.59 °C and critical temperature of the thermal explosion at 257.33 °C [15,16]. The initial decomposition of BTF mainly occurs via oxygen transfer due to the absence of hydrogen and then BTF decomposes completely with the formation of NO as one of the final products [17,18]. Although BTF is widely used as a powerful explosive, it needs further study to understand the relationship between the performance and its structure.…”

Section: Introductionmentioning

confidence: 99%

Photo‐Induced Discoloration and the Corresponding Mechanism of Benzotrifuroxan under UV Irradiation

Chen

Zhuang

et al. 2022

Propellants Explo Pyrotec

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Benzotrifuroxan (BTF) as a powerful and hydrogen‐free explosive discolors under UV irradiation, but the process remains unclear. Herein, we comprehensively investigated the photochemical process and mechanism of BTF under UV irradiation. A pink color is observed in BTF after irradiation with 365‐nm light, while BTF becomes brown by 254‐nm light. Besides BTF, compound 1 is detected by ultrahigh‐performance liquid chromatography after UV irradiation. Compound 1 is prone to be yielded under 254‐nm irradiation compared to 365‐nm irradiation. Meanwhile, it is easier for the formation of compound 1 in BTF solution rather than solid BTF. Additionally, a small amount of compound 2 is found in BTF solution after 254‐nm irradiation over 120 min. A new photodegradation pathway of BTF is proposed through high‐resolution mass spectrometry. Compound 1 is produced as the main product through the isomerization of the N‐oxide of BTF, and BTF also loses NO to yield compound 2. Through the analysis of scanning electron microscopy, BTF exhibits different crystal structures between 365‐nm irradiation and 254‐nm irradiation. Nano holes are widely observed in solid BTF after 365‐nm irradiation, but these holes disappear under 254‐nm irradiation. Thus, the differences originating from the content of compound 1 and the crystal structure of BTF may lead to the discoloration of BTF under UV irradiation.

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Comparison study of carbon clusters formation during thermal decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene and benzotrifuroxan: a ReaxFF based sequential molecular dynamics simulation

Abstract: The thermal sensitivity difference between TATB and BTF is interpreted from pyrolysis response, initial decomposition mechanism, and clusters formation.

Cited by 12 publications

References 34 publications

Insight into the interaction mechanisms of N₂/H₂O/CO₂/C mixture at extreme conditions by reactive molecular dynamic simulations

Insight into the interaction mechanisms of N₂/H₂O/CO₂/C mixture at extreme conditions by reactive molecular dynamic simulations

Intermolecular Vibration Energy Transfer Process in Two CL-20-Based Cocrystals Theoretically Revealed by Two-Dimensional Infrared Spectra

Photo‐Induced Discoloration and the Corresponding Mechanism of Benzotrifuroxan under UV Irradiation

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Comparison study of carbon clusters formation during thermal decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene and benzotrifuroxan: a ReaxFF based sequential molecular dynamics simulation

Abstract: The thermal sensitivity difference between TATB and BTF is interpreted from pyrolysis response, initial decomposition mechanism, and clusters formation.

Cited by 12 publications

References 34 publications

Insight into the interaction mechanisms of N2/H2O/CO2/C mixture at extreme conditions by reactive molecular dynamic simulations

Insight into the interaction mechanisms of N2/H2O/CO2/C mixture at extreme conditions by reactive molecular dynamic simulations

Intermolecular Vibration Energy Transfer Process in Two CL-20-Based Cocrystals Theoretically Revealed by Two-Dimensional Infrared Spectra

Photo‐Induced Discoloration and the Corresponding Mechanism of Benzotrifuroxan under UV Irradiation

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Insight into the interaction mechanisms of N₂/H₂O/CO₂/C mixture at extreme conditions by reactive molecular dynamic simulations

Insight into the interaction mechanisms of N₂/H₂O/CO₂/C mixture at extreme conditions by reactive molecular dynamic simulations