Quantum chemistry research for the copper flotation hydrogen sulfate esters

Mineral resources are increasing scarce, higher requirement is put forward for the selectivity and safety of flotation reagent. The B3LYP method of density functional theory is used to study hydrogen sulfate esters flotation reagents that act on the copper ion with the number of carbon atoms in 15 ∼ 21. The geometries for all stationary points are completely optimized at the 6-311 + G (d, p) basis sets in the calculation process. The results showed that the carbon of 15 ∼ 21 atoms in charge of energy, charge distribution and adsorption energy have significant difference. The flotation effect of C17 (17 alkyl hydrosulfuric acid ester) is better. This conclusion has guiding significance to study flotation mechanism and to design new flotation reagent by molecular simulation. Quantum chemistry calculations provide a new way of the research and development of flotation reagents. (authors)