(1. 内蒙古科技大学 矿业与煤炭学院，包头 014010；
2. 矿物加工科学与技术国家重点实验室，北京 100160；
3. 内蒙古自治区白云鄂博矿多金属资源综合利用重点实验室，包头 014010；
4. 白云鄂博共伴生矿资源高效综合利用省部共建协同创新中心，包头 014010；
5. 包钢集团宝山矿业公司，包头 014010)
摘 要: 基于密度泛函理论采用量子化学(DFT/B3LYP)计算，分析了捕收剂辛基羟肟酸(OHA)、抑制剂硅酸钠(SS)与氟碳铈矿、萤石矿物表面暴露金属离子M(Ce3+、Ca2+)水解组分的作用机理，并通过浮选试验进行验证。结果表明：OHA与 反应生成的Ce(OHA)3络合物结构稳定性最强，SS与Ca2+反应生成的Ca(SS)2络合物结构稳定性最弱。硅酸钠SS优先与萤石表面的Ca2+发生反应，OHA优先与氟碳铈矿表面 发生反应。在氟碳铈矿和萤石浮选体系中，辛基羟肟酸对氟碳铈矿捕收能力强于萤石，硅酸钠对萤石抑制能力强于氟碳铈矿。
关键字: 辛基羟肟酸；硅酸钠；量化计算；氟碳铈矿；萤石；浮选
（1. School of Mining and Coal Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, China;
2. State Key Laboratory of Mineral Processing, Beijing 100160, China;
3. Key Laboratory of Integrated Exploitation of Bayan Obo Multi-Metal Resources, Baotou 014010, China;
4. Collaborative Innovation Center of Integrated Exploitation of Bayan Obo Multi-Metal Resources, Inner Mongolia University of Science and Technology, Baotou 014010, China;
5. Baoshan Mining Company, Baotou Steel Group, Baotou 014010, China）
Abstract:The mechanism of the interaction between the collector octyl hydroxamic acid (OHA)/inhibitor sodium silicate (SS) and the hydrolyzed components of metal ion M (Ce3+, Ca2+) exposed on the surface of bastnaesite/ fluorite was analyzed using density functional theory and quantum chemistry (DFT/B3LYP) calculation, and verified by flotation test. The results show that the Ce(OHA)3 complex formed by the reaction of OHA and has the strongest structural stability, and the Ca(SS)2 complex formed by the reaction of SS and Ca2+ has the weakest structural stability. Sodium silicate SS preferentially reacts with Ca2+ on fluorite surface, while OHA preferentially reacts with on bastnaesite surface. During the flotation system of bastnaesite and fluorite, octyl hydroxamic acid OHA has a stronger collecting capacity for bastnaesite than for fluorite, and sodium silicate SS has a stronger inhibition capacity for fluorite than for bastnaesite.
Key words: octyl hydroxamic acid); sodium silicate; quantum chemistry calculation; bastnaesite; fluorite; flotation
