Density Function Study of the Interaction of a Surface Modifier with the Oxidized Coal Surface Model

doi:10.1021/acsomega.8b01967

	Density Function Study of the Interaction of a Surface Modifier with the Oxidized Coal Surface Model
	Zhang, Zhiqiang 2; Yun, Tao 2; Zhang, Haiwen 2; Yan, Kefeng 1,3
刊名	ACS OMEGA
	2018-11-01
卷号	3 期号:11 页码:14585-14591
ISSN号	2470-1343
DOI	10.1021/acsomega.8b01967
通讯作者	Zhang, Zhiqiang(donaldzhang@foxmail.com)
英文摘要	A density function approach has been used to screen an appropriate surface modifier for oxidized coal to enhance its hydrophobicity in a flotation process. Two oxidized coal surface models, coal-COOH and coal- COONa, based on the substitution of 10-fused benzene rings with COOH and COONa functional groups, have been constructed to mimic the surface hydrophilic sites at acidic and alkaline pHs, respectively. A nonpolar molecule and five polar candidate molecules with different functional groups have been examined on each oxidized coal model surface. Our present study indicates that octane is ineffective toward increasing the surface hydrophobicity for both coal-COOH and coal- COONa models due to its preferential adsorption on hydrophobic aromatic sheet, although it can spontaneously bind to the coal model surfaces at 298 K. Unlike octane, 4-pentylpyridine will present the preferred hydrophobic conformation on both models. However, its adsorption process is favorable energetically only on the coal-COOH model. The optimized geometries of all four oxygen-containing molecules (1-methoxyheptane, 1-octanol, octanal, and octanoic acid) show that directional hydrogen bonds will be formed between their oxygenated groups and the COOH group of coal-COOH model. This results in the protrusion of the hydrocarbon chain toward the water phase, which is beneficial for increasing coal surface hydrophobicity. However, the calculated Gibbs free energies suggest that octanoic acid is the best candidate. The adsorption of all four oxygen-containing molecules on the coal-COONa model is a spontaneous process. However, only sodium octanoate can be regarded as the effective surface modifier according to its optimized adsorption conformation at alkaline pH.
资助项目	National Science Foundation of China[51404162] ; Natural Science Foundation of Guangdong Province of China[2017A030313301]
WOS关键词	RANK COAL ; FLOTATION ; COLLECTOR
WOS研究方向	Chemistry
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000451992500006
资助机构	National Science Foundation of China ; Natural Science Foundation of Guangdong Province of China
内容类型	期刊论文
源URL	[http://ir.giec.ac.cn/handle/344007/29816]
专题	中国科学院广州能源研究所
通讯作者	Zhang, Zhiqiang
作者单位	1.Guangzhou Key Lab New & Renewable Energy Res & De, 2 Nengyuan Rd, Guangzhou 510640, Guangdong, Peoples R China 2.Taiyuan Univ Technol, Coll Min Engn, 79 West Yingze St, Taiyuan 030024, Shanxi, Peoples R China 3.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Gas Hydrate, 2 Nengyuan Rd, Guangzhou 510640, Guangdong, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Zhiqiang,Yun, Tao,Zhang, Haiwen,et al. Density Function Study of the Interaction of a Surface Modifier with the Oxidized Coal Surface Model[J]. ACS OMEGA,2018,3(11):14585-14591.
APA	Zhang, Zhiqiang,Yun, Tao,Zhang, Haiwen,&Yan, Kefeng.(2018).Density Function Study of the Interaction of a Surface Modifier with the Oxidized Coal Surface Model.ACS OMEGA,3(11),14585-14591.
MLA	Zhang, Zhiqiang,et al."Density Function Study of the Interaction of a Surface Modifier with the Oxidized Coal Surface Model".ACS OMEGA 3.11(2018):14585-14591.