Molecular Model of Xishan Bituminous Coal Surface and Its Wetting Properties

doi:10.1021/acs.energyfuels.7b01350

GIEC OpenIR > 中国科学院广州能源研究所

	Molecular Model of Xishan Bituminous Coal Surface and Its Wetting Properties
	Zhang, Zhiqiang 1; Kang, Qiannan 1; Wei, Shuai 1; Yun, Tao 1; Yan, Guochao 1,2; Yan, Kefeng 3,4
	2017-09-01
发表期刊	ENERGY & FUELS
卷号	31 期号:9 页码:9094-9100
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.
文章类型	Article
WOS标题词	Science & Technology ; Technology
DOI	10.1021/acs.energyfuels.7b01350
研究领域[WOS]	Energy & Fuels ; Engineering
关键词[WOS]	RAY PHOTOELECTRON-SPECTROSCOPY ; ELECTRON-MICROPROBE ; LOW-TEMPERATURES ; FORCE-FIELD ; XPS ; OXIDATION ; MACERALS ; IMMERSION ; LIQUIDS ; WATER
收录类别	SCI
语种	英语
项目资助者	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)
WOS类目	Energy & Fuels ; Engineering, Chemical
WOS记录号	WOS:000411771200026
引用统计	被引频次：8[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/344007/15769
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.