Molecular Model of Xishan Bituminous Coal Surface and Its Wetting Properties
文献类型：期刊论文
| 作者 | Zhang, Zhiqiang1; Kang, Qiannan1; Wei, Shuai1; Yun, Tao1; Yan, Guochao1,2; Yan, Kefeng3,4 |
| 刊名 | ENERGY & FUELS
 |
| 出版日期 | 2017-09-01 |
| 卷号 | 31期号:9页码:9094-9100 |
| DOI | 10.1021/acs.energyfuels.7b01350 |
| 文献子类 | Article |
| 英文摘要 | Microscopic understanding of the coal surface structure offers opportunities to enhance coal preparation and utilization. This study contributes to the construction of a surface model of Xishan bituminous coal based on a recently proposed coal bulk model. An XPS survey spectrum reveals that the surface of this coal sample was partially oxidized by atmospheric oxygen. Therefore, different oxygen-containing groups were randomly incorporated into a 3 nm surface layer of the original surface model to represent the realistic oxidized coal surface based on the XPS and NMR results. We also probed the wetting properties of this model both in water and in methanol. The possible reasons for the discrepancy between the computed and experimental values were also discussed. Although both water and methanol can penetrate and fill micropores in the coal surface layer, methanol is found to swell coal to a greater extent than water. The association of coal molecules in this model is caused mainly by van der Waals energy. However, the wetting of the coal surface layer predominantly decreases the electrostatic interactions of coal-coal. In agreement with the wetting experiments, methanol is more effective to reduce the interaction of coal-coal than water. |
| WOS关键词 | RAY PHOTOELECTRON-SPECTROSCOPY ; ELECTRON-MICROPROBE ; LOW-TEMPERATURES ; FORCE-FIELD ; XPS ; OXIDATION ; MACERALS ; IMMERSION ; LIQUIDS ; WATER |
| 语种 | 英语 |
| WOS记录号 | WOS:000411771200026 |
| 资助机构 | National Science Foundation of China(51404162) ; Science and Technology Innovation Program of Higher Education Institutions Shanxi Province, Shanxi Province Science Foundation for Youths(2015021120) ; Open Projects of Research Center of Coal Resources Safe Mining and Clean Utilization (Liaoning) |
| 源URL | [http://ir.giec.ac.cn/handle/344007/15769]  |
| 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, Shanxi, Peoples R China 2.Liaoning Tech Univ, Res Ctr Coal Resources Safe Min & Clean Utilizat, Fuxing 123000, Peoples R China 3.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China 4.Guangzhou Key Lab New & Renewable Energy Res & De, Guangzhou 510640, Guangdong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Zhiqiang,Kang, Qiannan,Wei, Shuai,et al. Molecular Model of Xishan Bituminous Coal Surface and Its Wetting Properties[J]. ENERGY & FUELS,2017,31(9):9094-9100. |
| APA | Zhang, Zhiqiang,Kang, Qiannan,Wei, Shuai,Yun, Tao,Yan, Guochao,&Yan, Kefeng.(2017).Molecular Model of Xishan Bituminous Coal Surface and Its Wetting Properties.ENERGY & FUELS,31(9),9094-9100. |
| MLA | Zhang, Zhiqiang,et al."Molecular Model of Xishan Bituminous Coal Surface and Its Wetting Properties".ENERGY & FUELS 31.9(2017):9094-9100. |
入库方式： OAI收割
来源：广州能源研究所
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