煤泥水中微细煤与高岭石颗粒间微观作用的密度泛函研究

doi:10.11896/cldb.18100108

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Abstract Fine particles of coal and kaolinite are primary fine particles in high muddied coal slurry water and have significant influence on the sedimentation of coal slurry water. The structural models of water molecule and four different coal structural units were constructed. The density functional theory (DFT) method was used to calculate the adsorption of single water molecule/different coal structural units on kaolinite surface and the competitive adsorption of coal structural units and water molecule on kaolinite surface, respectively. And the microscopic mechanism of micro-coal and kaolinite particles in coal slurry water was preliminarily discussed. The results of DFT calculation show that these four different coal structural units can be stably adsorbed on the kaolinite surface by hydrogen bonding and electrostatic attraction, and the adsorption energies are lower than that of single water molecule adsorption on the corresponding surface of kaolinite. In the case of competing adsorption with water molecule, the water molecule inhibit the adsorption of coal structural units on kaolinite surface to a certain extent, and the coal structural units are capable of flushing out the surrounding water molecule to get rid of its steric effect and stably adsorbing on kaolinite surfaces at the same time. The microcosmic mechanism of the interactions between fine particles of coal and kaolinite is mainly due to the hydrogen bonding between the oxygen-containing functional groups in the coal structural units and the kaolinite surfaces and the electrostatic attraction between the benzene rings in the coal structure units and kaolinite surfaces, in which the electrostatic attraction between the benzene rings and the kaolinite surfaces is dominant.

Key words： coal slurry water coal kaolinite microscopic interactions between particles density functional theory

Published: 12 July 2019

CLC number:	TD94
	X752

Fund:This work was financially supported by the National Natural Science Foundation of China (51804009), the National Natural Science Foundation Youth Fund of China (51874011).

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	CHEN Jun
	MIN Fanfei
	LIU Lingyun

Cite this article:

CHEN Jun,MIN Fanfei,LIU Lingyun. Density Function Study on Microscopic Interactions Between Fine Particles of Coal and Kaolinite in Coal Slurry Water[J]. Materials Reports, 2019, 33(16): 2677-2683.

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http://www.mater-rep.com/EN/10.11896/cldb.18100108 OR http://www.mater-rep.com/EN/Y2019/V33/I16/2677

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