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

被引：2
|
作者：
Li, Wen-Guang [1 ]
Hong, Dan [1 ,2 ]
Li, Xing-Han [1 ]
Chang, Xiang-Hui [1 ]
Liu, Zheng-Tang [3 ]
Liu, Qi-Jun [1 ]
机构：
[1] Southwest Jiaotong Univ, Sch Phys Sci & Technol, Bond & Band Engn Grp, Chengdu 610031, Peoples R China
[2] Chengdu Univ Tradit Chinese Med, Coll Med Informat Engn, Chengdu, Peoples R China
[3] Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Peoples R China
来源：
JOURNAL OF APPLIED PHYSICS | 2023年 / 133卷 / 18期
关键词：
MOLECULAR-DYNAMICS; THERMAL-DECOMPOSITION; AB-INITIO; DENSITY; 1,3,5-TRIAMINO-2,4,6-TRINITROBENZENE; 1,1-DIAMINO-2,2-DINITROETHYLENE; CRYSTAL; MECHANISM; RANGE; FOX-7;
D O I：
10.1063/5.0148260
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
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 (a-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 a-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 a-FOX-7 and TATB was discussed through the analysis of partial chemical bond breaking temperature.
引用
收藏
页数：8
相关论文
共 50 条
  • [1] Thermal decomposition of high-energy density materials at high pressure and temperature
    Striebich, RC
    Lawrence, J
    JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 2003, 70 (02) : 339 - 352
  • [2] Constructing high-energy insensitive fused-ring energetic materials via a strategy of maximizing the heat of formation
    Guo, Xiaoyu
    Feng, Yizhen
    Liu, Yingle
    Liu, Qiangqiang
    Luo, Li-qiong
    Gao, Haixiang
    JOURNAL OF MATERIALS CHEMISTRY A, 2025, 13 (15) : 10782 - 10791
  • [3] The Reactivity of Energetic Materials Under High Pressure and Temperature
    Manaa, M. Riad
    Fried, Laurence E.
    ADVANCES IN QUANTUM CHEMISTRY, VOL 69, 2014, 69 : 221 - 252
  • [4] High-pressure and temperature investigations of energetic materials
    Gump, J. C.
    18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19, 2014, 500
  • [5] Energy dissipation of materials at high pressure and high temperature
    Li, Li
    Weidner, Donald J.
    REVIEW OF SCIENTIFIC INSTRUMENTS, 2007, 78 (05):
  • [6] Expanding the it -conjugate structures: Synthesis of high-energy and insensitive Tricyclic fused energetic material
    Lu, Ruyi
    Zhang, Guangyuan
    Jiang, Shuaijie
    Zhang, Kejing
    Lu, Ming
    Wang, Pengcheng
    JOURNAL OF MOLECULAR STRUCTURE, 2025, 1319
  • [7] Insensitive high-energy energetic structural material of tungsten-polytetrafluoroethylene-aluminum composites
    Wang, Liu
    Liu, Jinxu
    Li, Shukui
    Zhang, Xinbo
    AIP ADVANCES, 2015, 5 (11)
  • [8] Bifuruzan skeleton: developing new high-energy and high-density energetic materials
    Yang, Zhanglei
    Li, Junyan
    Tang, Jincui
    Luo, Wenxiu
    Liang, Ying
    Zhao, Tingxing
    Zhang, Jianguo
    Li, Hongbo
    Wu, Jinting
    JOURNAL OF MOLECULAR MODELING, 2025, 31 (01)
  • [9] High-Energy Forming of Monolithic and Powder Materials by Pressure
    M. N. Samodurova
    L. A. Barkov
    V. A. Ivanov
    B. A. Yarov
    Metallurgist, 2013, 57 : 333 - 341
  • [10] High-Energy Forming of Monolithic and Powder Materials by Pressure
    Samodurova, M. N.
    Barkov, L. A.
    Ivanov, V. A.
    Yarov, B. A.
    METALLURGIST, 2013, 57 (3-4) : 333 - 341
12345