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Adsorption of collectors on model surface of Wiser bituminous coal: A molecular dynamics simulation study
Zhang, Zhiqiang1; Wang, Caili1; Yan, Kefeng2,3
2015-08-01
发表期刊MINERALS ENGINEERING
卷号79页码:31-39
摘要Coal flotation makes use of the hydrophobicity of coal surface. To enhance the hydrophobicity of coal particles, oily collectors are usually added. Although collectors have been widely applied in coal processing, the microscopic collection mechanism remains a formidable task due to the complexity of coal surface structure. In this work, different combined systems formed by collectors, water and a model surface of Wiser bituminous coal have been studied using molecular dynamics calculations. We modeled the interaction of each collector oil droplet with the coal surface in aqueous phase. In addition, water/collector model systems were also considered in order to reproduce the interaction of the different collectors with water molecules in the collector adsorption process. The results indicate that all three collectors, i.e. dodecane, nonylbenzene and nonylphenol, form spherical insoluble oil droplet in aqueous phase. After the addition of collector droplet over coal surface, all these collectors could thermodynamically repel the interfacial water molecules and spread over the coal surface, thereby reducing roughness of coal surface. The adsorption of nonylphenol on coal surface via both pi-pi stacking and hydrogen bonds is most favorable, followed by that of nonylbenzene and dodecane. The presence of collector on the coal surface could improve the hydrophobicity. The number of hydrogen bond between water and modified coal surface decreases and the mobility of water molecules increases compared to the original coal surface. However, the extent of hydrophobicity of modified coal surface by these collectors is inconsistent with their adsorption capabilities. Nonylphenol is the worst collector to improve the surface hydrophobicity of coal as part of nonylphenol molecules orient away from coal surface to form hydrogen bonds via their hydroxyl groups with water molecules. Dodecane should be the most effective collector as the hydration energy of the modified surface and the number of formed hydrogen bond between this surface and water molecules are the lowest, whereas the mobility of water molecules on this modified surface is the highest. (C) 2015 Elsevier Ltd. All rights reserved.
文章类型Article
关键词Collector Wiser Bituminous Coal Molecular Dynamics Interaction Hydrophobicity
WOS标题词Science & Technology ; Technology ; Physical Sciences
DOI10.1016/j.mineng.2015.05.009
研究领域[WOS]Engineering ; Mineralogy ; Mining & Mineral Processing
关键词[WOS]FUNCTIONAL-GROUPS ; FLOTATION ; WATER ; MUSCOVITE
收录类别SCI
语种英语
WOS类目Engineering, Chemical ; Mineralogy ; Mining & Mineral Processing
WOS记录号WOS:000358271300005
引用统计
文献类型期刊论文
条目标识符http://ir.giec.ac.cn/handle/344007/10532
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
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Zhang, Zhiqiang,Wang, Caili,Yan, Kefeng. Adsorption of collectors on model surface of Wiser bituminous coal: A molecular dynamics simulation study[J]. MINERALS ENGINEERING,2015,79:31-39.
APA Zhang, Zhiqiang,Wang, Caili,&Yan, Kefeng.(2015).Adsorption of collectors on model surface of Wiser bituminous coal: A molecular dynamics simulation study.MINERALS ENGINEERING,79,31-39.
MLA Zhang, Zhiqiang,et al."Adsorption of collectors on model surface of Wiser bituminous coal: A molecular dynamics simulation study".MINERALS ENGINEERING 79(2015):31-39.
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