Thermal Decomposition of the Solid Phase of Nitromethane: Ab Initio Molecular Dynamics Simulations

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	Thermal Decomposition of the Solid Phase of Nitromethane: Ab Initio Molecular Dynamics Simulations
	J. Chang; P. Lian; D. Q. Wei; X. R. Chen; Q. M. Zhang; Z. Z. Gong
	2010
发表期刊	Physical Review Letters
ISSN	0031-9007
卷号	105 期号:18
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.
部门归属	[chang, jing; lian, peng; wei, dong-qing] shanghai jiao tong univ, coll life sci & biotechnol, shanghai 200240, peoples r china. [chang, jing; lian, peng; wei, dong-qing] shanghai jiao tong univ, res ctr new aeronaut & astronaut mat, shanghai 200240, peoples r china. [chang, jing; chen, xiang-rong] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [wei, dong-qing; zhang, qing-ming] beijing inst technol, state key lab explos sci & technol, beijing 100081, peoples r china. [gong, zi-zheng] chinese acad space sci, beijing 100094, peoples r china.;wei, dq (reprint author), shanghai jiao tong univ, coll life sci & biotechnol, shanghai 200240, peoples r china;dqwei@sjtu.edu.cn
关键词	Liquid Nitromethane
URL	查看原文
WOS记录号	WOS:000283580400005
引用统计	被引频次：87[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31017
专题	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).