中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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
DOI10.1021/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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