Initial Decomposition of the Condensed-Phase beta-HMX under Shock Waves: Molecular Dynamics Simulations
文献类型：期刊论文
| 作者 | N. N. Ge ; Y. K. Wei ; G. F. Ji ; X. R. Chen ; F. Zhao ; D. Q. Wei |
| 刊名 | Journal of Physical Chemistry B
 |
| 出版日期 | 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 | |
| 公开日期 | 2013-02-05 |
| 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. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。