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运用密度泛函理论(DFT)B3LYP方法,取6 31G 基组,对苯氧乙酸类浮选抑制剂分子进行了量子化学计算。通过官能团羧基的键电荷密度及其比值ρ(O—H)/ρ(C—O)的计算,比较了各药剂分子离解成一价负离子的难易。根据各分子的前线轨道能量差ΔEHOMO LUMO和一价负离子的HOMO能级,对分子的反应活性、一价负离子与矿物表面不同金属离子作用的强弱进行了比较。从药剂与矿物表面作用前后的能量变化,比较了各药剂的一价负离子与不同矿物表面发生作用的稳定性,并通过对比矿物与捕收剂作用后的能量变化,证明苯氧乙酸类抑制剂对方解石的抑制作用是靠抑制剂在矿物表面强烈的化学吸附而形成的。
The density functional theory (DFT) B3LYP method was used to calculate the molecular mass of phenoxyacetic acid flotation inhibitor in 631G basis set. Through the calculation of the key charge density and the ratio ρ (O-H) / ρ (C-O) of the carboxyl groups of the functional groups, the dissociation of each agent molecule into monovalent anion was compared. According to the molecular frontier orbital energy difference ΔEHOMO LUMO and the monovalent anion HOMO level, the reactivity of the molecule, the monovalent anion and mineral surface different metal ions were compared. From the energy changes before and after the interaction between the mineral and the mineral surface, the stability of the interactions between the monovalent anions and the different mineral surfaces of each agent was compared. By comparing the energy changes after the interaction between the mineral and the collector, it was proved that the phenoxy acetic acid inhibitors Inhibition of calcite is formed by the strong chemical adsorption of inhibitor on the mineral surface.