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

页数：8

共 50 条

[21] OXYGEN INSENSITIVE RESINS AND COATINGS FOR HIGH-ENERGY CURING
PERRY, DD
ROWE, W
DAVIS, DS
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1975, (169): : 93 - 93
[22] Influence mechanism of impact pressure on energy release behavior of high-energy insensitive particle reinforced composites
Cai, Xuanming
Zhang, Wei
Gao, Yubo
Fan, Zhiqiang
MATERIALS LETTERS, 2019, 254 : 107 - 111
[23] PROPERTIES OF HIGH-TEMPERATURE SUPERCONDUCTING MATERIALS OBTAINED BY HIGH-ENERGY RATE COMPACTION
DERIBAS, AA
MATIZEN, EV
NESTERENKO, VF
PERCHIN, SA
STARIKOV, MA
VORONIN, AN
BLINOV, AG
IZVESTIYA SIBIRSKOGO OTDELENIYA AKADEMII NAUK SSSR SERIYA KHIMICHESKIKH NAUK, 1988, (05): : 84 - 87
[24] 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)
[25] Thinking Outside the Energetic Box: Stabilizing and Greening High-Energy Materials with Reticular Chemistry
Lai, Qi
Long, Yangyang
Yin, Ping
Shreeve, Jean'ne M.
Pang, Siping
ACCOUNTS OF CHEMICAL RESEARCH, 2024, 57 (19) : 2790 - 2803
[26] 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 - +
[27] 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
[28] Stabilization of an intramolecular hydrogen-bond block in an s-triazine insensitive high-energy material
Li, Jie
Wang, Shucun
Liao, Longyu
Ma, Qing
Zhang, Zhenqi
Fan, Guijuan
NEW JOURNAL OF CHEMISTRY, 2019, 43 (27) : 10675 - 10679
[29] Theoretical modeling of hydrogen storage materials:: Prediction of structure, chemical bond character, and high-pressure behavior
Vajeeston, P
Ravindran, P
Kjekshus, A
Fjellvåg, H
JOURNAL OF ALLOYS AND COMPOUNDS, 2005, 404 (SPEC. ISS.) : 377 - 383
[30] Progress in insensitive high energetic materials N-guanylurea-dinitramide
College of Aeronautic and Materials Engineering, National University of Defense Technology, Changsha 410073, China
Hanneng Cailiao, 2007, 3 (289-293):

← 1 2 3 4 5 →