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Reactive molecular dynamics simulations of the initial stage of brown coal oxidation at high temperatures
Yan, Guochao1; Zhang, Zhiqiang1; Yan, Kefeng2,3,4
2013
发表期刊MOLECULAR PHYSICS
卷号111期号:1页码:147-156
摘要To investigate the detailed mechanisms for brown coal oxidation at high temperatures, a ReaxFF reactive forcefield was used to perform a series of molecular dynamics simulations from 1000?K to 2500?K. Analyses indicated that the chemical system tend to be more reactive with increasing temperature. It was found that the oxidation process of brown coal primarily initiates from hydrogen abstraction reactions by O2 and related oxygenated radicals from phenolic hydroxyl groups, methyl groups, especially carboxyl groups in lower temperature to form peroxygen species, or by either thermal decomposition of brown coal backbone in higher temperature. These peroxygen species usually could chemically adsorb on the C-centered radicals of brown coal backbone. The weak OO bond in peroxygen makes them easier to break into oxygenated radical, which could also chemically adsorb on the C-centred radical to form hydroxyl group and other oxygenated compounds. In the oxidation process of brown coal, the decomposition and oxidation of aliphatic chain is easier than aromatic ring. The chemisorption of peroxygen radical induces the breakage of aromatic ring and accelerates the depth oxidation of brown coal. An increasing number of products are observed with increasing temperature.
文章类型Article
关键词Brown Coal Oxidation Reactive Molecular Dynamics
WOS标题词Science & Technology ; Physical Sciences
DOI10.1080/00268976.2012.708443
研究领域[WOS]Physics
关键词[WOS]FORCE-FIELD ; COMBUSTION ; MECHANISM ; KINETICS ; DECOMPOSITION ; PYROLYSIS ; CARBON ; RANK
收录类别SCI
语种英语
WOS类目Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000313633400016
引用统计
被引频次:14[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.giec.ac.cn/handle/344007/10108
专题中国科学院广州能源研究所
作者单位1.Taiyuan Univ Technol, Coll Min Engn, Taiyuan 030024, Peoples R China
2.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Renewable Energy & Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China
3.Chinese Acad Sci, Guangzhou Ctr Gas Hydrate Res, Guangzhou 510640, Guangdong, Peoples R China
4.Chinese Acad Sci, Grad Sch, Beijing 100083, Peoples R China
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Yan, Guochao,Zhang, Zhiqiang,Yan, Kefeng. Reactive molecular dynamics simulations of the initial stage of brown coal oxidation at high temperatures[J]. MOLECULAR PHYSICS,2013,111(1):147-156.
APA Yan, Guochao,Zhang, Zhiqiang,&Yan, Kefeng.(2013).Reactive molecular dynamics simulations of the initial stage of brown coal oxidation at high temperatures.MOLECULAR PHYSICS,111(1),147-156.
MLA Yan, Guochao,et al."Reactive molecular dynamics simulations of the initial stage of brown coal oxidation at high temperatures".MOLECULAR PHYSICS 111.1(2013):147-156.
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