Prediction of chemical bond breaking in insensitive high-energy energetic materials at high temperature and pressure

Wen Guang Li; Dan Hong; Xing Han Li; Xiang Hui Chang; Zheng Tang Liu; Qi Jun Liu

doi:10.1063/5.0148260

Prediction of chemical bond breaking in insensitive high-energy energetic materials at high temperature and pressure

Wen Guang Li, Dan Hong, Xing Han Li, Xiang Hui Chang, Zheng Tang Liu, Qi Jun Liu

School of Materials Sience and Engineering

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

The bond breaking of energetic materials under the action of temperature and pressure has always been a key step in understanding the explosive mechanism of energetic materials. In this work, we use the mean square shift of atoms and the theoretical bond breaking position of chemical bonds to give the bond breaking temperature of each chemical bond of insensitive high-energy energetic materials, 1,1-diamino-2,2-dinitroethylene (α-FOX-7) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), at 0 and 30 GPa. The calculation results show that the bond breaking sequence of α-FOX-7 and TATB in the selected pressure range is N-H, N-O, C-NO₂, and C-NH₂. At the same time, the difference in the sensitivity between α-FOX-7 and TATB was discussed through the analysis of partial chemical bond breaking temperature.

Original language	English
Article number	185103
Journal	Journal of Applied Physics
Volume	133
Issue number	18
DOIs	https://doi.org/10.1063/5.0148260
State	Published - 14 May 2023

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10.1063/5.0148260

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title = "Prediction of chemical bond breaking in insensitive high-energy energetic materials at high temperature and pressure",

abstract = "The bond breaking of energetic materials under the action of temperature and pressure has always been a key step in understanding the explosive mechanism of energetic materials. In this work, we use the mean square shift of atoms and the theoretical bond breaking position of chemical bonds to give the bond breaking temperature of each chemical bond of insensitive high-energy energetic materials, 1,1-diamino-2,2-dinitroethylene (α-FOX-7) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), at 0 and 30 GPa. The calculation results show that the bond breaking sequence of α-FOX-7 and TATB in the selected pressure range is N-H, N-O, C-NO2, and C-NH2. At the same time, the difference in the sensitivity between α-FOX-7 and TATB was discussed through the analysis of partial chemical bond breaking temperature.",

author = "Li, {Wen Guang} and Dan Hong and Li, {Xing Han} and Chang, {Xiang Hui} and Liu, {Zheng Tang} and Liu, {Qi Jun}",

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doi = "10.1063/5.0148260",

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T1 - Prediction of chemical bond breaking in insensitive high-energy energetic materials at high temperature and pressure

AU - Li, Wen Guang

AU - Hong, Dan

AU - Li, Xing Han

AU - Chang, Xiang Hui

AU - Liu, Zheng Tang

AU - Liu, Qi Jun

PY - 2023/5/14

Y1 - 2023/5/14

N2 - The bond breaking of energetic materials under the action of temperature and pressure has always been a key step in understanding the explosive mechanism of energetic materials. In this work, we use the mean square shift of atoms and the theoretical bond breaking position of chemical bonds to give the bond breaking temperature of each chemical bond of insensitive high-energy energetic materials, 1,1-diamino-2,2-dinitroethylene (α-FOX-7) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), at 0 and 30 GPa. The calculation results show that the bond breaking sequence of α-FOX-7 and TATB in the selected pressure range is N-H, N-O, C-NO2, and C-NH2. At the same time, the difference in the sensitivity between α-FOX-7 and TATB was discussed through the analysis of partial chemical bond breaking temperature.

AB - The bond breaking of energetic materials under the action of temperature and pressure has always been a key step in understanding the explosive mechanism of energetic materials. In this work, we use the mean square shift of atoms and the theoretical bond breaking position of chemical bonds to give the bond breaking temperature of each chemical bond of insensitive high-energy energetic materials, 1,1-diamino-2,2-dinitroethylene (α-FOX-7) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), at 0 and 30 GPa. The calculation results show that the bond breaking sequence of α-FOX-7 and TATB in the selected pressure range is N-H, N-O, C-NO2, and C-NH2. At the same time, the difference in the sensitivity between α-FOX-7 and TATB was discussed through the analysis of partial chemical bond breaking temperature.

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VL - 133

JO - Journal of Applied Physics

JF - Journal of Applied Physics

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Prediction of chemical bond breaking in insensitive high-energy energetic materials at high temperature and pressure

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