硫酸氢酯类药剂浮选铜的量子化学研究

我国矿产资源日益匮乏,对浮选药剂的选择性和安全性提出了更高的要求,设计新型药剂势在必行.运用密度泛函理论,选取B3LYP/6-311+G(d, p)方法基组,对碳原子数在15～21的硫酸氢酯类浮选药剂浮选铜离子进行了计算研究.通过几何参数优化、电荷密度分布及吸附能变化,探讨了碳原子数为15～21的硫酸氢酯类浮选药剂对铜离子浮选性能的改良,综合考虑各种因素, C_(17)(十七烷基硫酸氢酯)浮选效果较好.结论对研究浮选机理及分子模拟设计新型浮选药剂具有指导意义.

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.