Molecular dynamics simulation of oxygen diffusion in dry and water-containing brown coal

doi:10.1080/00268976.2011.611826

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	Molecular dynamics simulation of oxygen diffusion in dry and water-containing brown coal
	Zhang, Zhiqiang 1; Yan, Kefeng2,3,4
	2011
发表期刊	MOLECULAR PHYSICS
卷号	109 期号:19 页码:2367-2374
摘要	Moisture content of brown coal has a pronounced impact on O(2) diffusion during coal oxidation. The transport behaviour of O(2) in dry and hydrated brown coal matrix with 10, 20, and 30wt% moisture contents have been studied by molecular dynamics ( MD) simulations at 298.15K and 0.1 MPa. By analysing the diffusion characteristics of O(2), it is found that the diffusion process results from jumps of O(2) molecules between adjacent cavities in the coal matrix. With the increase of moisture content, the swelling extent of coal matrix increases in the range of 10-30 wt%, resulting in increased cavity volume, cavity interconnectivity, and mobility of coal macromolecule. These factors are all beneficial to the transport process of O(2) molecule. In addition, O(2) molecule prefers to reside in the available water-poor coal cavity and unoccupied region of water-rich cavity according to the estimated binding energies.
文章类型	Article
关键词	Molecular Dynamics Brown Coal Moisture Content Diffusion
WOS标题词	Science & Technology ; Physical Sciences
DOI	10.1080/00268976.2011.611826
研究领域[WOS]	Physics
关键词[WOS]	LOW-RANK COALS ; MOISTURE ; CONSUMPTION ; OXIDATION ; PRODUCTS ; NMR
收录类别	SCI
语种	英语
WOS类目	Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000296570100005
引用统计	被引频次：36[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/344007/10397
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 Univ, Beijing 100083, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Zhiqiang,Yan, Kefeng. Molecular dynamics simulation of oxygen diffusion in dry and water-containing brown coal[J]. MOLECULAR PHYSICS,2011,109(19):2367-2374.
APA	Zhang, Zhiqiang,&Yan, Kefeng.(2011).Molecular dynamics simulation of oxygen diffusion in dry and water-containing brown coal.MOLECULAR PHYSICS,109(19),2367-2374.
MLA	Zhang, Zhiqiang,et al."Molecular dynamics simulation of oxygen diffusion in dry and water-containing brown coal".MOLECULAR PHYSICS 109.19(2011):2367-2374.