Initial Decomposition of the Condensed-Phase beta-HMX under Shock Waves: Molecular Dynamics Simulations

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	Initial Decomposition of the Condensed-Phase beta-HMX under Shock Waves: Molecular Dynamics Simulations
	N. N. Ge; Y. K. Wei; G. F. Ji; X. R. Chen; F. Zhao; D. Q. Wei
	2012
发表期刊	Journal of Physical Chemistry B
ISSN	1520-6106
卷号	116 期号:46 页码:13696-13704
摘要	We have performed quantum-based multiscale simulations to study the initial chemical processes of condensed-phase octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) under shock wave loading. A self-consistent charge density-functional tight-binding (SCC-DFTB) Method Was employed. The results show that the initial decomposition of shocked HMX is triggered by the N-NO2 bond breaking under the low velocity impact (8 km/s). As the shock velocity increases (11 km/s), the homolytic cleavage of the N-NO2 bond is suppressed under high pressure, the C-H bond dissociation becomes the primary pathway for HMX decomposition in its early stages. It is accompanied by a five-membered ring formation and hydrogen transfer from the CH2 group to the -NO2 group. Our simulations suggest that the initial chemical processes of shocked HMX are dependent on the impact velocity, which gain new insights into the initial decomposition mechanism of HMX upon shock loading at the atomistic level, and have important implications for understanding and development of energetic materials.
部门归属	[ge, ni-na; wei, yong-kai; ji, guang-fu; chen, xiang-rong; zhao, feng] china acad engn phys, inst fluid phys, natl key lab shock wave & detonat phys, mianyang 621900, peoples r china. [ge, ni-na; wei, yong-kai] sichuan univ, inst computat phys, chengdu 610064, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [wei, dong-qing] beijing inst technol, state key lab explos sci & technol, beijing 00081, peoples r china.;ji, gf (reprint author), china acad engn phys, inst fluid phys, natl key lab shock wave & detonat phys, mianyang 621900, peoples r china.;cyfjkf@caep.ac.cn; xrchen@scu.edu.cn; dqwei@sjtu.edu.cn
关键词	Equation-of-state Octahydro-1 Ab-initio 3 Thermal-decomposition 5 Alpha-hmx 7-tetranitro-1 Gas-phase 3 High-pressure 5 7-tetrazocine Hmx Cyclotetramethylene-tetranitramine Unimolecular Decomposition Crystal Structure
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/59962
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	N. N. Ge,Y. K. Wei,G. F. Ji,et al. Initial Decomposition of the Condensed-Phase beta-HMX under Shock Waves: Molecular Dynamics Simulations[J]. Journal of Physical Chemistry B,2012,116(46):13696-13704.
APA	N. N. Ge,Y. K. Wei,G. F. Ji,X. R. Chen,F. Zhao,&D. Q. Wei.(2012).Initial Decomposition of the Condensed-Phase beta-HMX under Shock Waves: Molecular Dynamics Simulations.Journal of Physical Chemistry B,116(46),13696-13704.
MLA	N. N. Ge,et al."Initial Decomposition of the Condensed-Phase beta-HMX under Shock Waves: Molecular Dynamics Simulations".Journal of Physical Chemistry B 116.46(2012):13696-13704.