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] 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
  • [2] First principles prediction of an insensitive high energy density material
    Hirshberg, Barak
    Denekamp, Chagit
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 15 (40) : 17681 - 17688
  • [3] Periodate-Based Perovskite Energetic Materials: A Strategy for High-Energy Primary Explosives
    Chen, Shiyong
    Yi, Zhenxin
    Jia, Chongwei
    Li, Yan
    Chen, Houhe
    Zhu, Shunguan
    Zhang, Lin
    SMALL, 2023, 19 (42)
  • [4] Aminonitrocyclopropanes as Possible High-Energy Materials. Quantum Chemical Calculations
    Halstead, Joshua M.
    Whittaker, Jessica N.
    Ball, David W.
    PROPELLANTS EXPLOSIVES PYROTECHNICS, 2012, 37 (04) : 498 - 501
  • [5] HIGH-PRESSURE STUDIES OF ENERGETIC MATERIALS
    Pulham, Colin R.
    Millar, David I. A.
    Oswald, Iain D. H.
    Marshall, William G.
    HIGH-PRESSURE CRYSTALLOGRAPHY: FROM FUNDAMENTAL PHENOMENA TO TECHNOLOGICAL APPLICATIONS, 2010, : 447 - +
  • [6] New Nanocarbon High-Energy Materials
    Z. A. Mansurov
    M. K. Atamanov
    Zh. Elemesova
    B. T. Lesbaev
    M. N. Chikradze
    Combustion, Explosion, and Shock Waves, 2019, 55 : 402 - 408
  • [7] New Nanocarbon High-Energy Materials
    Mansurov, Z. A.
    Atamanov, M. K.
    Elemesova, Zh.
    Lesbaev, B. T.
    Chikradze, M. N.
    COMBUSTION EXPLOSION AND SHOCK WAVES, 2019, 55 (04) : 402 - 408
  • [8] The continuous chemical reaction threshold bond for determining the triggering of energetic materials under pressure
    Zheng, Wei
    Yang, Xue
    Liu, Fu-Sheng
    Liu, Zheng-Tang
    Liu, Qi-Jun
    PHYSICA B-CONDENSED MATTER, 2023, 667
  • [9] Degradation of materials by high-energy atomic oxygen
    Fujimoto, K
    Satoh, K
    Shioya, T
    Seki, N
    Fujita, K
    JSME INTERNATIONAL JOURNAL SERIES A-SOLID MECHANICS AND MATERIAL ENGINEERING, 2003, 46 (03) : 283 - 289
  • [10] Enforced Layer-by-Layer Stacking of Energetic Salts towards High-Performance Insensitive Energetic Materials
    Zhang, Jiaheng
    Mitchell, Lauren A.
    Parrish, Damon A.
    Shreeve, Jean'ne M.
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2015, 137 (33) : 10532 - 10535
12345