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
刊名	Journal of Physical Chemistry B
	2012
卷号	116 期号:46 页码:13696-13704
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
ISSN号	1520-6106
中文摘要	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.
原文出处	://WOS:000311461000013
公开日期	2013-02-05
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/59962]
专题	金属研究所_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.