正版 硫化矿物电子结构与表面--密度泛函理论及在浮选中的应用(英

CHAPTER 1 Introduction of density functional theory
1.1 Introduction
1.2 Thomas-Fermi model
1.3 Hohenberg-Kohn theorem
1.4 Kohn-Sham equation
1.5 Exchange-correlation energy functional
1.6 Energy band theory
CHAPTER 2 Electronic properties of sulfide minerals and floatability
2.1 Crystal structure and electronic properties of copper sulfide minerals
2.2 Crystal structure and electronic properties of iron sulfide minerals
2.3 Crystal structure and electronic properties of lead-antimony sulfide minerals
2.4 Electronic and chemical structures of pyrite and arsenopyrite
2.5 Electronic structure and flotation behavior of monoclinic and hexagonal pyrrhotite
2.6 Galvanic interaction between pyrite and galena
CHAPTER 3 Surface relaxation and electronic properties of sulfide minerals
3.1 Development of surface electronic states
3.2 Surface relaxation and surface states: Foundation
3.3 Surface relaxation and surface state of sulfide minerals
3.4 Density of states of sulfide minerals surface
3.5 Effect of surface structure on the electronic properties
3.6 Surface atomic reactivity on sulfide minerals
CHAPTER 4 Interaction of water and oxygen with sulfide mineral surface
4.1 Effect of water molecule on surface relaxation
4.2 Adsorption of muhilayer water molecules on galena and pyrite surfaces
4.3 Interaction of water and oxygen on the pyrite surface
4.4 Coadsorption of water and oxygen on the galena surface
CHAPTER 5 Structure and reactivity of flotation reagents
5.1 Density states of collector molecules
5.2 Structure-activity of chelating collectors
5.3 Azo compound depressants
5.4 Frothers adsorption at water-gas interface
CHAPTER 6 Interaction of flotation reagents with mineral surface
6.1 Interaction of xanthate on galena and pyrite surfaces
6.2 Adsorption of xanthate, dithiophosphate, and dithiocarbamate on galena and pyrite surfaces
6.3 Copper activation of sphalerite and pyrite surfaces
6.4 Interaction of lime with pyrite surface
6.5 The adsorption of cyanide on pyrite, marcasite, and pyrrhotite
6.6 Effect of water molecules on the thiol collector interaction on galena and sphalerite surfaces
CHAPTER 7 Electronic structures and surface adsorption of impurity-bearing sulfide minerals
7.1 Effect of impurities on the floatability of sulfide minerals
7.2 Effect of impurities and defects on the lattice constants of sulfide minerals
7.3 Effect of impurities and defects on the band gap
7.4 Impurities contribution on the properties of sulfide mineral:The frontier orbital coefficient studies
7.5 Occurrences and correlation of Au and As in pyrite
7.6 Effect of impurities on the band structure and oxidation of galena
7.7 Activation and collecting of impurity-bearing sphalerite
7.8 Effect of impurities on the interaction between galena and xanthate
Subject index
Author index

本书以硫化矿物浮选为主要研究对象，采用密度泛函理论研究了矿物晶体结构和电子性质，以及它们与矿物可浮性的关系。对硫化矿物表面结构和性质进行了计算模拟，讨论不同结构的矿物表面电子性质差异，并对矿物表面原子反应活性进行定量表征。研究了水分子和氧分子与硫化矿物表面的作用，对矿物表面亲水性和疏水性的微观结构进行了研究和探讨，建立了多层过剩水分子的吸附模型，研究水分子和氧分子在硫化矿物表面相互作用的机制，阐述了水中的氧是如何演变为硫酸盐等氧化产物的机制。研究了浮选药剂分子在矿物表面吸附的微观构型和轨道作用机制，提出了浮选药剂与矿物表面作用的量子化学模型。系统研究了硫化矿物浮选药剂的结构与性能的关系，采用电子态密度概念对浮选药剂分子结构与性能进行了表征。本书的最后还讨论了晶格缺陷对硫化矿物半导体性质和药剂分子吸附的影响。本书的主要特点是从矿物的结构和性质来探讨浮选现象和浮选机理，从固体物理的观点来阐述浮选机理，对于理论研究和工业优化都具有借鉴意义。