浮选药剂性能的能量判据计算

来源期刊：中南大学学报(自然科学版)1999年第5期

论文作者：蒋玉仁 薛玉兰 王淀佐

文章页码：481 - 484

关键词：能量判据;浮选药剂;量子化学

Key words：energy criterion; flotation reagent; quantum chemistry410083

摘    要：提出了浮选药剂性能计算的新方法 ———能量判据计算，得出能量判据ΔE 是药剂及矿物的前线电子密度、前线轨道能量、净电荷等量化参量的函数，由静电作用项ΔE_１、正配键共价作用项ΔE_２和反馈键共价作用项ΔE_３构成．通过探讨能量判据与基团电负性、化合物溶度积、临界pH值和接触角的相互对应关系，揭示了能量判据的价键因素、空间因素本质．

Abstract: Based on the limitations of the present criterions for activity of flotation reagents, a new one called energy criterion (Δ E ) is put forward, and the relationships of energy criterion to electronegativity of group, to constant of solubility product, to critical pH value of ore floation, and to contact angle are also investigated. The results show that the energy criterion is a function of quantum chemistry parameters of reagents and ores, such as the density of frontier electron, the energy of frontier orbital, and net charge, and it is composed of energy of charge effect (Δ E₁), energy of normal covalent bond (Δ E₂), and energy of back donation covalent bond (Δ E₃). The essence of energy criterion is the comprehensive effects of bonding factor and steric factor.