Substituent Effects in Kaolinite Flotation Using Dodecylamine: Experiment and DFT Study

Abstract

The molecular structure of cationic surfactants is closely related to their flotation performance. In this paper, three cationic surfactants with different head group structures were selected as collectors of kaolinite, and the substituent effects were studied by the DFT method. The DFT calculation results showed that increasing the number of substituents in the dodecylamine head group can significantly increase its surface and head group charge. Dodecylamine has the lowest LUMO orbital energy, so dodecylamine has the strongest electron attraction ability and the strongest interaction with kaolinite. Electron density differential showed that there was an area of electron aggregation between the collector and the surface of the kaolinite. The interaction energy of DDA on kaolinite surfaces was greater than that of the other two collectors, indicating that the adsorption of DDA on the surface of kaolinite was more stable. Flotation results showed that higher a kaolinite yield was obtained in the presence of dodecyl dihydroxyethyl methyl ammonium chloride. The calculated results of the solvent-accessible surfaces, the head group charge, and the number of bonds between the collector and the kaolinite show good consistency with the actual flotation results of the three collectors, which can be used as a screening index for kaolinite flotation collectors.

Application of Quantum Chemistry in the Study of Flotation Reagents

“…The results showed that the collecting capacity of three reagents is BHOM > BHUA > CMCA, and the interaction between the O and N atoms of the BHUA and H atoms of kaolinite is realized through the formation of hydrogen bonds. Shen et al [177] studied the substituent effect of three cationic collectors (DDA, dodecyl diethanolamine, and dodecyl dihydroxyethyl methyl ammonium chloride (BHMAC)) with different head group structures for kaolinite flotation using the DFT approach. The calculated results deduced that the increase in the number of substituents in the dodecylamine head group can significantly increase its Connolly surface, head group charge and solvent-accessible surface, which is conductive to decreasing the collector consumption.…”