Mr. Maoqing Yang Profile

Maoqing Yang

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Proceedings Article | 25 April 2023 Paper

Absorption simulation of dodecyl trimethyl ammonium bromide on kaolinite surface

Chentao Xu, Maoqing Yang

Proceedings Volume 12598, 1259804 (2023) https://doi.org/10.1117/12.2672994

KEYWORDS: Adsorption, Molecules, Chemical analysis, Crystals, Chemical species, Hydrogen, Carbon, Interfaces, Absorption, Minerals

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This paper studies clay minerals, the main component of flotation tailings, to improve the recovery and reuse of tailings produced by slime flotation, reduce the waste of resources, and boost economic efficiency. The clay is mainly made up of kaolinite. By performing a dynamic simulation of the surface adsorption of kaolinite, this paper studies the surface modification mechanism of dodecyl trimethyl ammonium bromide in an effort to improve its hydrophilicity and facilitate the separation of slime components. Molecular dynamics analysis is used for microscopic simulation. Dodecyl Trimethyl Ammonium Bromide (DTAB) is a kind of quaternary ammonium salt. By performing frontier orbital analysis using the Dmol3 module of molecular simulation software, it is concluded that DTAB⁺ forms the main active group, with the N-CH₃side being positively charged and the kaolinite side (001) negatively charged. The adsorption properties of DTAB⁺ on the surface of kaolinite were studied by a 200 ps equilibrium analysis. The methyl hydrogen atom of kaolinite's polar group combined with the surface oxygen atom to form a C-H-O hydrogen bond in the non-polar carbon chain. Through the analysis of the concentration distribution and dispersion of chemicals in an aqueous solution, it is found that DTAB molecules can adhere to the surface of kaolinite without being affected by water molecules, indicating the role of kaolinite in preventing the dispersion of chemicals as a result of its electronegativity. Through dynamic analysis of the surface absorbability of kaolinite, the study provides a theoretical basis for the separation of clay components of flotation tailings

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