分子模拟在磷矿浮选研究中的应用进展  

Application progress of molecular simulation in phosphate ore flotation

作　　者：张覃 李显波[2,3,4] 卯松 章铁斌[2,3,4] Zhang Qin;Li Xianbo;Mao Song;Zhang Tiebin(Guizhou Academy of Sciences,Guiyang Guizhou 550001,China;Mining College,Guizhou University,Guiyang Guizhou 550025,China;National&Local Joint Laboratory of Engineering for Effective Utilization of Regional Mineral Resources from Karst Areas,Guiyang Guizhou 550025,China;Guizhou Key Lab of Comprehensive Utilization of Nonmetallic Mineral Resources,Guiyang Guizhou 550025,China)

机构地区：[1]贵州科学院,贵州贵阳550001 [2]贵州大学矿业学院,贵州贵阳550025 [3]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,贵州贵阳550025 [4]贵州省非金属矿产资源综合利用重点实验室,贵州贵阳550025

出　　处：《矿业科学学报》2023年第1期102-114,共13页Journal of Mining Science and Technology

基　　金：国家自然科学基金(U1812402)。

摘　　要：浮选是钙镁质磷矿提质降杂的主要方法,但白云石和氟磷灰石的表面物理化学性质相似,导致难以对其高效分离。随着量子化学和计算化学的发展,分子模拟为研究钙镁质磷矿中主要矿物的晶体化学性质和界面相互作用提供了新方法,逐渐成为研究钙镁质磷矿浮选的有效工具。在梳理磷矿石浮选表面物理化学性质,特别是在润湿性、电性以及吸附特性研究的基础上,总结了分子模拟方法进展及密度泛函理论和分子动力学模拟在氟磷灰石和白云石等浮选分离中的应用,包括晶体化学性质、水分子和浮选药剂在矿物表面相互作用等,并讨论分子模拟在磷矿浮选研究中的应用前景。Flotation is the main method to improve the quality and reduce the impurity of calcium magnesium phosphate ore.However,the similar surface physical and chemical properties of dolomite and fluorapatite make it difficult to separate efficiently.With the development of quantum mechanics and computational chemistry,molecular simulation has gradually become an effective tool for studying the flotation of calcium magnesium phosphate ore.It provides a new method for studying the crystal chemical properties of the main minerals in calcium-magnesium phosphate ore and the interaction between mineral interfaces.On the basis of reviewing the research,especially the wettability,surface electricity and surface adsorption characteristics,this paper summarizes the methods of molecular simulation,and the application of density functional theory(DFT)and molecular dynamics simulation(MDS)in the flotation separation of fluorapatite and dolomite,including the chemical properties of crystals,the interaction of water molecules and reagents with mineral surfaces.In addition,the application prospects of molecular simulation in phosphate ore flotation research are also discussed.

关 键 词：分子模拟 氟磷灰石 白云石 浮选 表面化学 

分 类 号：TD98[矿业工程—选矿]