Thermal Decomposition of the Solid Phase of Nitromethane: Ab Initio Molecular Dynamics Simulations
文献类型：期刊论文
| 作者 | J. Chang ; P. Lian ; D. Q. Wei ; X. R. Chen ; Q. M. Zhang ; Z. Z. Gong |
| 刊名 | Physical Review Letters
 |
| 出版日期 | 2010 |
| 卷号 | 105期号:18 |
| 关键词 | liquid nitromethane |
| ISSN号 | 0031-9007 |
| 中文摘要 | The Car-Parrinello molecular dynamics simulations were employed to investigate thermal decomposition of the solid nitromethane. It is found that it undergoes chemical decomposition at about 2200 K under ambient pressure. The initiation of reactions involves both proton transfer and commonly known C-N bond cleavage. About 75 species and 100 elementary reactions were observed with the final products being H(2)O, CO(2), N(2), and CNCNC. It represents the first complete simulation of solid-phase explosive reactions reported to date, which is of far-reaching implication for design and development of new energetic materials. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31017]  |
| 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 | J. Chang,P. Lian,D. Q. Wei,et al. Thermal Decomposition of the Solid Phase of Nitromethane: Ab Initio Molecular Dynamics Simulations[J]. Physical Review Letters,2010,105(18). |
| APA | J. Chang,P. Lian,D. Q. Wei,X. R. Chen,Q. M. Zhang,&Z. Z. Gong.(2010).Thermal Decomposition of the Solid Phase of Nitromethane: Ab Initio Molecular Dynamics Simulations.Physical Review Letters,105(18). |
| MLA | J. Chang,et al."Thermal Decomposition of the Solid Phase of Nitromethane: Ab Initio Molecular Dynamics Simulations".Physical Review Letters 105.18(2010). |
入库方式： OAI收割
来源：金属研究所
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