密度泛函理论及其在选矿中的应用  

Density functional theory and its application in mineral processing

作　　者：何桂春[1] 蒋巍[1] 项华妹[1] 齐美超[1] 康倩[1] 

机构地区：[1]江西理工大学资源与环境工程学院,江西赣州341000

出　　处：《有色金属科学与工程》2014年第2期62-66,共5页Nonferrous Metals Science and Engineering

基　　金：国家自然科学基金资助项目(51104070);江西省研究生创新专项资金项目(YC2013-S183);江西理工大学研究生创新专项资金项目(YC2012-X07)

摘　　要：量子化学理论的发展特别是密度泛函理论的提出和发展成熟以及计算硬件水平的提高,使得通过计算对物质内部结构和其微观性质进行探索成为可能.文中对量子化学中的密度泛函理论进行了介绍,并就密度泛函理论在选矿中对矿物表面、矿物结构和浮选药剂的研究进行了阐述.通过对矿物表面、矿物结构以及浮选药剂分子的量子化学计算,可以得到矿物表面微观性质、矿物内部结构以及药剂分子与矿物的相互作用关系对矿物选别的影响.在应用密度泛函理论时,还要善于与具体实验和各种谱学方法相结合,这样才能为选矿工作提供坚实可靠的理论基础.The exploration to the mineral internal structure and microscopic properties becomes a reality with the development of quantum chemistry theory especially the density functional theory （DFT） being put forward and fully developed and the improvement of computing hardware. This paper introduces the DFT and elaborates its applications to the mineral surface , the mineral structure and the reagents in detail. The influence of the mineral surface microscopic properties , the mineral internal structure and the interaction relationship between reagent molecules and minerals on the microscopic properties is obtained by applying quantum chemistry calculation to the mineral surface , mineral structure and flotation reagent. DFT should be combined with specific experiment and spectroscopy methods to provide a solid and reliable theoretical basis to mineral processing.

关 键 词：密度泛函理论 矿物表面 矿物结构 浮选药剂 

分 类 号：TD954[矿业工程—选矿]