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。
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 fluorapa⁃tite 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 sin⁃gle mineral flotation test:dodecyl phosphate can be used as flotation collector of fluorapatite.
作者
南楠
朱一民
韩跃新
刘杰
张洋洋
Nan Nan;Zhu Yimin;Han Yuexin;Liu Jie;Zhang Yangyang(School of Resources and Civil Engineering,Northeastern University,Shenyang 110819,China;National-Local Joint Engineering Research Center of Refractory Iron Ore Resources Efficient Utilization Technology,Shenyang 110819,China;Genetic Mineral Processing Research Center,Northeastern University,Shenyang 110819,China)
出处
《金属矿山》
CAS
北大核心
2020年第6期99-103,共5页
Metal Mine
基金
国家自然科学基金项目(编号:51474055,51774069,51674066)。
