Experimental investigation and DFT calculation of different amine/ammonium salts adsorption on oxidized coal

被引：14
作者：
Chen, Jun [1 ,2 ,3 ]
Sun, Yu [2 ]
Ge, Wei [2 ]
Shu, Qingdong [2 ]
Min, Fanfei [2 ,3 ]
机构：
[1] State Key Lab Min Response & Disaster Prevent & C, Huainan 232001, Peoples R China
[2] Anhui Univ Sci & Technol, Dept Mat Sci & Engn, Huainan 232001, Peoples R China
[3] Anhui Int Joint Res Ctr Nano Carbon Based Mat & E, Huainan, Anhui, Peoples R China
来源：
CHEMICAL PHYSICS | 2022年 / 561卷
基金：
中国国家自然科学基金; 中国博士后科学基金;
关键词：
Oxidized coal; Alkyl amine/ammonium; DFT calculation; Adsorption; Electron density; STATE C-13 NMR; LOW-RANK COAL; MOLECULAR-STRUCTURE; FINE PARTICLES; KAOLINITE; FLOTATION; COLLECTOR; SURFACES; LIGNITE; MODEL;
D O I：
10.1016/j.chemphys.2022.111598
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
To clarify the hydrophobic modification mechanism of AAS (alkyl amine/ammonium salts) on OC (oxidized coal) surface, four different AAS on OC was investigated through experiments and DFT calculations. Adsorption of AAS on OC enhances its surface hydrophobicity and reduces its surface electronegativity, which further promote its aggregation sedimentation, but the overall effect is poor. Polar head groups of AAS adsorb on coal oxygen structural units of OC through hydrogen bonding, while the carbon ring structural units of OC can be adsorbed by both polar head group and non-polar carbon chain of AAS through intermolecular forces, but the adsorption state of AAS on OC particle is not steady in aqueous environment. The main adsorption mechanism of AAS on OC is hydrogen bonding and weak intermolecular forces, with intermolecular forces dominating. Results can provide theoretical support for efficient separation and separation of coal slime water and its pharmaceutical design.
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页数：10
相关论文
共 48 条
[1]   COMPUTER-SIMULATION OF THE MOLECULAR-STRUCTURE OF BITUMINOUS COAL [J].
CARLSON, GA .
ENERGY & FUELS, 1992, 6 (06) :771-778
[2]   Synergetic adsorption of dodecane and dodecylamine on oxidized coal: Insights from molecular dynamics simulation [J].
Chen, Jun ;
Chu, Xinxia ;
Ge, Wei ;
Sun, Yu ;
Ling, Yunjia ;
Min, Fanfei .
APPLIED SURFACE SCIENCE, 2022, 592
[3]   Systematic exploration of quaternary ammonium salt adsorption on oxidized coal based on experiments and MD simulations [J].
Chen, Jun ;
Li, Hongliang ;
Liu, Chunfu ;
Liu, Lingyun ;
Sun, Yu ;
Min, Fanfei .
FUEL, 2021, 287
[4]   Adsorption of methylamine cations on kaolinite basal surfaces: A DFT study [J].
Chen, Jun ;
Min, Fan-fei ;
Liu, Ling-yun ;
Jia, Fei-fei .
PHYSICOCHEMICAL PROBLEMS OF MINERAL PROCESSING, 2020, 56 (02) :338-349
[5]  
[陈军 Chen Jun], 2019, [煤炭学报, Journal of China Coal Society], V44, P1867
[6]   Hydrophobic aggregation of fine particles in high muddied coal slurry water [J].
Chen, Jun ;
Min, Fanfei ;
Liu, Lingyun ;
Peng, Chenliang ;
Lu, Fangqin .
WATER SCIENCE AND TECHNOLOGY, 2016, 73 (03) :501-510
[7]   Predicting the degree of surface oxidation on fine coals by measuring the oxygen transfer rate in coal suspensions [J].
Chen, Xumeng ;
Chang, Ziyong ;
Peng, Yongjun .
FUEL PROCESSING TECHNOLOGY, 2017, 159 :313-319
[8]   Construction of the molecular structure model of the Shengli lignite using TG-GC/MS and FTIR spectrometry data [J].
Feng, Li ;
Zhao, Guangyao ;
Zhao, Yingya ;
Zhao, Maoshuang ;
Tang, Jiewu .
FUEL, 2017, 203 :924-931
[9]   Intensification mechanism of oxidized coal flotation by using oxygen-containing collector α-furanacrylic acid [J].
Gui, Xiahui ;
Xing, Yaowen ;
Wang, Tingxia ;
Cao, Yijun ;
Miao, Zhenyong ;
Xu, Mengdi .
POWDER TECHNOLOGY, 2017, 305 :109-116
[10]   CHEMICAL STRUCTURAL MODELS FOR COALIFIED WOOD (VITRINITE) IN LOW RANK COAL [J].
HATCHER, PG .
ORGANIC GEOCHEMISTRY, 1990, 16 (4-6) :959-968
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