巯基苯并类浮选剂的浮选作用机理及其分子设计

Flotation Mechanism and Molecular Design of Mercaptobenzo Flotation Reagents

应用带有分子碎片相互作用、分子轨道分析等功能的量子化学程序MOAN及分子动力学模拟软件MaterialsStudio计算了矿物表面的电子结构及其与巯基类浮选剂的相互作用 .确定了矿物相的最可几计算模型 ,提出了合理的吸附作用模型及浮选剂在矿物表面的吸附排列方式 ,对其吸附作用机理及吸附剂与矿物表面之间的多种电子转移形式作了合理解释 ,发现巯基苯并类浮选剂的p π共轭结构对浮选作用有重要的影响 ,从理论上确定的矿物表面单位面积内单层饱和吸附分子数与实验值接近 .讨论了三种不同共轭效应、诱导效应的官能团取代浮选剂的苯环氢原子 ,对浮选剂的活性及选择性的影响 .本研究将对理解浮选的高捕收性和选择性有着重要的意义 ,直接指导定向合成新型高效浮选剂 。

The electronic structure of the galena surface and absorbing models of flotation reagents on the galena surface are studied using molecular dynamics simulation program Materials Studio and empirical quantum program MOAN,which can analyze the interaction of molecular fragments and molecular orbital component. The flotation mechanism is reasonably explained, and several electronic transfer styles of flotation reagents with the galena surface are discussed. The p π conjugate system of mercaptobenzo flotation reagent is very important in flotation, and the molecular number of monolayer saturation absorbing in unit area of galena surface calculated is in correspondences with the experimental value. Using three kinds of functional groups, which have different conjugate and inductive properties, and different substitution of the H atom of the benzene ring of flotation reagent, the activity and selectivity of the flotation regents change greatly. These work help us to understand the high collecting and selecting properties of flotation, and guide us to synthesize high efficient flotation reagents. The flotation experimental results are in accord with the results of computation.