Density Functional Theory Study of Activation of Quartz in Aqueous Oleate Solution

"Density functional theory was employed to clarify the mechanisms of the activation of a quartz surface and its collection by the flotation method at the molecular level. The calculation results indicated that hydrogen bonds on the quartz surface (1 0 1) existed in pairs while in contact with water. The simulation was carried out to investigate the different effects of Ca2+ and Ca(OH)+ on a quartz surface with hydrogen bonds, and the results suggested that Ca(OH)+ most likely adsorbed onto and activated the quartz surface. Mulliken population analysis of the external oxygen atom of the quartz surface, calcium atom of Ca(OH)+, and the oxygen atom of oleate showed that there were electron transfer and the formation of a chemical bond between Ca1-O1 and Ca1-O3, which were indicative of strong interactions between the three atoms. In addition, the –OH of the Ca(OH)+ contributed to the activation, which suggested that the Ca(OH)+ group acted as a bridge between the surfaces of oleate and quartz.INTRODUCTIONFlotation is an effective separation method in mineral processing that takes advantage of the physicochemical differences between minerals and gangue, and the properties of the mineral surfaces play a key role in this process (Liu et al. 2016, Qin et al. 2017). In the reverse flotation process of iron ore, gangues are captured by cationic or anionic collectors and floated with air-bubbles as tailings, and the pre-depressed iron oxide minerals are left at the bottom as concentrates (Lima et al. 2013, Yianatos et al. 2015, Zhu et al. 2015). Quartz (SiO2) is one of the major gangues of hematite ores and cannot be easily removed. It is a naturally hydrophilic mineral, in which silicon is the cation in its crystal structure and has very limited solubility. Therefore, quartz must be activated, usually by metal ions, for its effective rejection as a float-product by reverse flotation (AIME. et al. 1976)."