The interactions between fine particles of coal and kaolinite in aqueous, insights from experiments and molecular simulations

• Published in: Applied surface science Vol. 467-468; pp. 12 - 21
• Main Authors: Chen, Jun, Min, Fan-fei, Liu, Ling-yun
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.02.2019
• Subjects: Coal; Density functional theory; Interaction; Kaolinite; Molecular dynamics; Molecular dynamics; Density functional theory; Kaolinite; Interaction; Coal
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2018.10.130

[Display omitted] •We investigate the interactions between fine particles of coal and kaolinite.•We calculate different coal oxygen structural units adsorption on kaolinite with DFT.•We simulate bituminous coal adsorption on kaolinite with MD.•The mechanism is hydrogen bonding and benzene rings interact with kaolinite surfaces. Fine particles of coal and kaolinite are primary fine particles in high muddied coal slurry water, the mechanism on the interactions between fine particles of coal and kaolinite in aqueous was investigated in this study through the combined methods of experiments and quantum chemistry/molecular dynamics simulations. The results of the hydrophobic aggregation settlement show that the presence of fine coal inhibits the sedimentation of mixed minerals, while the presence of fine kaolinite can effectively promote the settlement of fine coal, which demonstrates that there are some interactions between fine particles of coal and kaolinite in aqueous. The results of the quantum chemistry/molecular dynamics simulation show that the mechanism on interactions between fine particles of coal and kaolinite should be the result of hydrogen-bond interaction and the interactions between benzene rings and kaolinite surfaces, and the interactions between benzene rings and kaolinite surfaces play the main role.