脂肪酸捕收剂分子结构与性能的密度泛函理论研究  

Density Functional Theory of Molecular Structure and Properties of FattyAcid Collectors

作　　者：李显波[1,2] 张覃 柯宝霖 卯松 LI Xianbo;ZHANG Qin;KE Baolin;MAO Song(Mining College,Guizhou University,Guiyang 550025,Guizhou,China;National&Local Joint Laboratory of Engineering for Effective Utilization of Regional Mineral Resources from Karst Areas,Guizhou Key Lab of Comprehensive Utilization of Non-metallic Mineral Resources,Guiyang 550025,Guizhou,China;Guizhou Academy of Sciences,Guiyang 550001,Guizhou,China)

机构地区：[1]贵州大学矿业学院,贵州贵阳550025 [2]喀斯特地区优势矿产资源高效利用国家地方联合工程实验室,贵州省非金属矿产资源综合利用重点实验室,贵州贵阳550025 [3]贵州科学院,贵州贵阳550001

出　　处：《矿产综合利用》2024年第3期167-173,共7页Multipurpose Utilization of Mineral Resources

摘　　要：这是一篇矿物加工工程领域的论文。脂肪酸类捕收剂广泛应用于浮选氧化矿,其分子结构是影响浮选性能的重要因素,为了从微观角度揭示脂肪酸捕收剂结构变化对其反应活性的影响,采用密度泛函理论研究了脂肪酸电子结构与性能的关系。研究结果表明:油酸分子和油酸根离子中氧原子有很强的反应活性,氧原子是油酸与氧化矿物表面作用的键合原子;油酸根离子的两个氧原子具有相近的化学活性,且在费米能级处的态密度大于油酸分子,使得油酸根离子的活性明显强于油酸分子;碳链长度和烃基不饱和度几乎不影响脂肪酸中氧原子的态密度,其对脂肪酸性能的影响不是通过羧基作用的;脂肪酸与常见金属阳离子的相互作用能与其溶度积常数降低的规律一致,两者存在较好的对应关系;研究对了解脂肪酸捕收剂结构与性能的关系及开发新型脂肪酸类捕收剂有一定的理论意义和参考价值。This is an article in the field of mineral processing engineering.Fatty acid collectors are widely used in the flotation of oxidized ores,and the molecular structure is an important factor affecting the flotation performance.To reveal the effect of the structural change of fatty acid collector on its reaction activity from the microscopic point of view,the relationship between electronic structure and properties of fatty acid collectors was studied by the density functional theory.The research results show that the oxygen atom in oleic acid molecule and oleate ion has strong reaction activity,which is the bonding atom of oleic acid interaction with oxidized minerals.The two oxygen atoms of oleate ion have similar chemical activity,and the density of states at Fermi level is higher than that of oleic acid molecule,which makes the activity of oleate ion much stronger than that of oleic acid molecule.The length of the carbon chain and the unsaturation of the alkyl have almost no effect on the density of states of the oxygen atoms in fatty acids,their effect on the properties of fatty acids is not through the action of carboxyl groups.The interaction energy between fatty acids and common metal cations is consistent with the decrease of their solubility product constants,and there is a good corresponding relationship between them.The research has certain theoretical significance and reference value for understanding the relationship between the structure and performance of fatty acid collectors and developing new fatty acid collectors.

关 键 词：矿物加工工程 脂肪酸捕收剂 态密度 分子结构 密度泛函理论 反应活性 

分 类 号：TD923[矿业工程—选矿]