关键词: 阳离子捕收剂, 分子结构设计, 密度泛函数理论, 三维定量构效关系, 分子动力学模拟

Abstract: Cationic collectors have shown great potential in the separation of silicates， carbonates， potassium salts， metal oxides， and other minerals. Therefore， the research and development of new cationic collectors have been a hot spot in the field of flotation reagents. In this paper， the research progress of cationic collectors at home and abroad was summarized. Compared with foreign countries， the research of cationic flotation in China started late， and although many new cationic collectors have been developed in recent years， the development and industrialization of cationic collectors were slow， which still restricted the promotion of cationic flotation progress. Then， the development of computer-aided flotation reagent molecular structure design was also summarized， and three computer-aided techniques commonly used in flotation reagent research were introduced in detail， which was density functional theory， quantitative structure-activity relationship， and molecular dynamics simulation， respectively. The application of molecular dynamics simulation technology in the research and development of flotation reagent was summarized. On this basis， the shortcomings of current design methods of the flotation reagent molecular structure were analyzed. Combining density functional theory and molecular dynamics simulation technology， an efficient design method of the flotation reagent based on the energy criterion was introduced. In order to provide the reference to design new high-efficiency cationic collector， the application prospect and suggestions of this method in the design of cationic collector molecular structure were elaborated.

Key words: Cationic collector, Molecular structure design method, Density functional theory, 3D-quantitative structure-activity relationship, Molecular dynamics simulation