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金属矿山 ›› 2020, Vol. 49 ›› Issue (06): 99-103.

• 基因矿物加工专题 • 上一篇    下一篇

基于 CASTEP模拟的氟磷灰石与十二烷基磷酸酯作用机理研究

南 楠 1,2,3 朱一民 1,2,3 韩跃新 1,2,3 刘 杰 1,2,3 张洋洋 1,2 ,3   

  1. 1. 东北大学资源与土木工程学院,辽宁 沈阳 110819;2. 难采选铁矿资源 高效开发利用技术国家地方联合工程研究中心,辽宁 沈阳 110819;3. 东北大学基因矿物加工研究中心,辽宁 沈阳 110819
  • 出版日期:2020-06-15 发布日期:2020-06-23
  • 基金资助:

    国家自然科学基金项目(编号:51474055,51774069,51674066)

Study on the Interaction Mechanism of Fluorapatite and Dodecyl Phosphate Based on CASTEP Simulation

Nan Nan1,2,3 Zhu Yimin1,2,3 Han Yuexin1,2,3 Liu Jie1,2,3 Zhang Yangyang1,2,3   

  1. 1. School of Resources and Civil Engineering,Northeastern University,Shenyang 110819,China;2. National-Local Joint Engineering Research Center of Refractory Iron Ore Resources Efficient Utilization Technology,Shenyang 110819,China; 3. Genetic Mineral Processing Research Center, Northeastern University,Shenyang 110819,China
  • Online:2020-06-15 Published:2020-06-23

摘要: 为探究十二烷基磷酸酯分子结构对氟磷灰石浮选性能的影响,采用量子 化学模拟手段,研究了十二烷基磷酸酯分子结构特性及其在氟磷灰石晶体表面的作用机理。采用 Materials Studio 软件的 CASTEP 模块,首先对分子态和离子态十二烷基磷酸酯的分子结构进行了优化,得到十二烷基磷酸 酯分子及其阴离子的净电荷、Mulliken 电荷布居、偶极距及最高占据轨道 (HOMO)组成和能量。结果表明,相对于十二烷基磷酸酯分子,十二烷基磷酸酯阴离子有更强的供电子能力、范德华作用能力和反应活性。对十二烷基磷 酸酯阴离子在氟磷灰石表面的相互作用模型进行了模拟计算,得到十二烷基磷酸酯与氟磷灰石之间的作用模型和 吸附能,十二烷基磷酸酯阴离子与氟磷灰石表面之间的吸附能为负值,二者之间能够自发发生吸附作用,并形成 化学键。通过单矿物浮选试验验证了模拟计算结果,即十二烷基磷酸酯可以作为氟磷灰石的浮选捕收剂。关键词

关键词: 氟磷灰石 , 十二烷基磷酸酯, CASTEP模块 , 偶极矩 , 捕收剂 , 浮选

Abstract: In order to investigate the effect of the molecular structure of dodecyl phosphate on the flotation performance of apatite,the molecular structure characteristics of dodecyl phosphate and its mechanism on the surface of apatite crystal were studied by means of quantum chemical simulation. Using CASTEP module of MS software,this paper firstly optimized the molecular structure of dodecyl phosphate in molecular state and ionic state,and obtained the net charge,Mulliken charge distribution,dipole moment and the composition and energy of HOMO of dodecyl phosphate molecule and its anion. Then,the interaction model of dodecyl phosphate anion on the surface of fluorapatite was simulated to obtain the interaction distance and adsorption energy between dodecyl phosphate anion and fluorapatite. The results show that compared with the dodecyl phosphate molecule,the dodecyl phosphate anion has stronger electron supply ability,van der Waals action ability and reaction activity. The results also indicate the adsorption energy between the dodecyl phosphate anion and the fluorapatite surface is negative,and the adsorption between the two can occur spontaneously and form chemical bonds,therefore, the dodecyl phosphate anion has the potential as a collector of fluorapatite. Finally,the simulation results are verified by single mineral flotation test: dodecyl phosphate can be used as flotation collector of fluorapatite.

Key words: Fluorapatite, Dodecyl phosphate, CASTEP module, Dipole moment, Collector, Flotation