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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
Source PublicationMOLECULAR PHYSICS
Volume111Issue:1Pages:147-156
AbstractTo 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.
SubtypeArticle
KeywordBrown Coal Oxidation Reactive Molecular Dynamics
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1080/00268976.2012.708443
WOS Subject ExtendedPhysics
WOS KeywordFORCE-FIELD ; COMBUSTION ; MECHANISM ; KINETICS ; DECOMPOSITION ; PYROLYSIS ; CARBON ; RANK
Indexed BySCI
Language英语
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS IDWOS:000313633400016
Citation statistics
Cited Times:16[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.giec.ac.cn/handle/344007/10108
Collection中国科学院广州能源研究所
Affiliation1.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
Recommended Citation
GB/T 7714
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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