基于受体和空间的阳离子捕收剂分子结构设计

In order to improve the accuracy and pertinence of molecular design method for flotation reagents, taking the steric matching effect of flotation reagents molecular structure and mineral surface as the fundamental starting point, one new design approach is constructed for cationic collectors, which are used in reverse cationic flotation of hematite. The new method is established in view of surface properties of minerals and space configuration of reagents. The force field distribution and adsorption site of mineral surface is determined by analysis of mineral crystal structure and surface property firstly. The polar group is designed by atom growth method and built on the adsorption site of mineral surface. However, the non-polar group of the reagent is constructed by fragment combination method. And then, the designed collector is scanned by probes in order to inspect the force field distribution of the collector molecular and establish the precise 3D-QSAR equation between adsorption efficiency and force field distribution of collector. After the selected collector is synthesized in laboratory, its flotation performance is discussed and its adsorption mechanism on mineral surface is measured by FTIR, XPS, AFM and so on. By implementing this project successfully, one new molecular design theory for cationic collectors can be established. And cationic reverse flotation process can be optimized by synthesis and use of the new cationic collector.

为提高浮选药剂分子结构设计过程的准确性和针对性，以浮选药剂分子结构与矿物表面的空间匹配效应为根本出发点，借助铁矿石反浮选脱硅体系，开展基于受体矿物表面性质和药剂空间构型的阳离子捕收剂设计及性能研究工作。通过分析矿物晶体结构和表面性质，确定矿物表面力场的空间分布及药剂在矿物表面的吸附位点；然后采用原子生长法在吸附位点上构建捕收剂的极性基团，并基于碎片连接法实现非极性基团的对接；在对药剂分子周围的力场分布进行考察的基础上，阐明其空间构型与吸附性能之间的三维构-效关系(3D-QSAR方程)，确定最佳的捕收剂分子构型并对其进行合成研究；通过浮选试验考察新型捕收剂的浮选性能，并借助于FTIR、XPS和AFM等检测考察捕收剂在矿物表面的吸附机制，分析所提出设计方法的准确性和合理性。通过本项研究，旨在丰富浮选药剂的分子结构设计理论，为开发新型的阳离子捕收剂、改善阳离子反浮选技术指标提供理论依据和指导。

针对现有浮选药剂分子结构设计方法准确性和针对性的不足，基于药剂构型与矿物表面作用位点的空间匹配特性，依托赤铁矿反浮选脱硅体系，开展了高选择性阳离子捕收剂的设计和研发工作。基于量子化学和分子动力学计算，确定了石英与赤铁矿表面的最佳作用位点，构建出更符合真实浮选体系的矿物溶剂化模型，为阳离子捕收剂的开发提供了受体模型；在此基础上，系统探究了药剂分子空间结构参数与药剂和矿物表面吸附能之间的定量构效关系，确定以选择性指数为阳离子捕收剂选择性的判据；研究发现，向传统阳离子捕收剂中引入含强电负性原子（N或O等）的官能团，或引入连接原子（C）调控极性基团的电荷，可增加捕收剂极性基团的尺寸，从而提高阳离子捕收剂的浮选选择性；据此提出了多活性位点和大极性基尺寸的高选择性阳离子捕收剂分子结构设计思路，开展了七种新型阳离子捕收剂的合成，并通过浮选试验对捕收剂的性能进行了系统研究；最后，借助FTIR测试、XPS分析、zeta电位检测和分子动力学模拟等手段，研究了新型阳离子捕收剂的浮选机理。.基于本项研究，提出了以选择性指数为判据的高选择性阳离子捕收剂设计方法，丰富了浮选药剂的分子结构设计理论。在此基础上，共发表学术论文24篇，其中SCI检索21篇；授权国家发明专利5项；培养博士研究生4人、硕士研究生1人；相关成果在海城华宇耐火材料有限公司获得了应用，并获辽宁省科学技术进步二等奖1项。