(1. 中南大学 资源加工与生物工程学院，长沙 410083；
2. 长沙矿冶研究院 有限责任公司，长沙 410012；
3. 武汉理工大学 资源与环境工程学院，武汉 430070)
摘 要: 从常用浮选捕收剂的捕收性能与其结构关系入手，分析捕收剂分子中极性基、非极性基结构对铁矿和胶磷矿捕收能力的影响，提出铁矿反浮选降磷捕收剂分子的设计构想，认为新型捕收剂分子中极性基部分应含有磺酸基，非极性基中应有不饱和键。通过高斯软件计算得到设计分子的净电荷分布、偶极距及前线轨道能量和组成，并与常用捕收剂进行比较，证明设计得到的捕收剂分子对胶磷矿的捕收能力。从机理分析得出：在特定的pH条件下，该反浮选捕收剂分子与胶磷矿表面的Ca2+发生螯合作用，形成稳定六元环，从而实现与铁矿的分离。
关键字: 脱磷捕收剂；分子设计；浮选机理；铁矿
（1. School of Minerals Processing and Bioengineering, Central South University, Changsha 410083, China;
2. Changsha Research Institute of Mining and Metallurgy Co., Ltd, Changsha 410012, China;
Abstract:The influences of polar and non-polar groups of collectors on dephosphorization from iron ore were investigated by analyzing the collecting ability and structural relationship of common flotation collectors, and a conceptual design of collector molecular was provided further. The new-type collector molecular contains sulfonic acid ground and non-polar group does not contain unsaturated bond. With the Gaussian computation, the net charge distribution, dipole moment and orbital energy and compositions of the frontier orbital are obtained. The collecting ability of the collector on mineral was proved and molecular structure was optimized by comparing it with the common collector like oleic acid from the perspective of related quantum chemistry parameters derived by Gaussian software. The mechanism analysis resuts show that chelation will happen between the collector and Ca2+ on the surface of collophane under the given pH condition to form a stable six-member circle and separate the dephosphorization from iron ore.
Key words: dephosphorization collector; molecule design; flotation mechanism; iron ore
