Molecular dynamics simulation of oxygen diffusion in dry and water-containing brown coal
文献类型：期刊论文
| 作者 | Zhang, Zhiqiang1; Yan, Kefeng2,3,4
|
| 刊名 | molecular physics
 |
| 出版日期 | 2011 |
| 卷号 | 109期号:19页码:2367-2374 |
| 关键词 | molecular dynamics brown coal moisture content diffusion |
| 英文摘要 | 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 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记录号 | WOS:000296570100005 |
| 源URL | [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. |
入库方式： OAI收割
来源：广州能源研究所
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