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硫化礦物電子結構與表面;密度泛函理論及在浮選中的應用 英文版 版權信息
- ISBN：9787548741626
- 條形碼：9787548741626 ; 978-7-5487-4162-6
- 裝幀：一般膠版紙
- 冊數：暫無
- 重量：暫無
- 所屬分類：>
硫化礦物電子結構與表面;密度泛函理論及在浮選中的應用 英文版 內容簡介
本書以硫化礦物浮選為主要研究對象，采用密度泛函理論研究了礦物晶體結構和電子性質，以及它們與礦物可浮性的關系。對硫化礦物表面結構和性質進行了計算模擬，討論不同結構的礦物表面電子性質差異，并對礦物表面原子反應活性進行定量表征。研究了水分子和氧分子與硫化礦物表面的作用，對礦物表面親水性和疏水性的微觀結構進行了研究和探討，建立了多層過剩水分子的吸附模型，研究水分子和氧分子在硫化礦物表面相互作用的機制，闡述了水中的氧是如何演變為硫酸鹽等氧化產物的機制。研究了浮選藥劑分子在礦物表面吸附的微觀構型和軌道作用機制，提出了浮選藥劑與礦物表面作用的量子化學模型。系統研究了硫化礦物浮選藥劑的結構與性能的關系，采用電子態密度概念對浮選藥劑分子結構與性能進行了表征。本書的*后還討論了晶格缺陷對硫化礦物半導體性質和藥劑分子吸附的影響。本書的主要特點是從礦物的結構和性質來探討浮選現象和浮選機理，從固體物理的觀點來闡述浮選機理，對于理論研究和工業優化都具有借鑒意義。
硫化礦物電子結構與表面;密度泛函理論及在浮選中的應用 英文版 目錄
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
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
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硫化礦物電子結構與表面;密度泛函理論及在浮選中的應用 英文版 作者簡介
陳建華：中南大學礦物加工專業畢業，廣西大學教授、博士生導師。主要研究方向為浮選理論與藥劑分子設計。致力于浮選密度泛函理論研究；提出浮選藥劑與礦物表面作用的配位化學理論；開發出多種高效浮選藥劑，實現了復雜多金屬資源的高效清潔回收。在國內外學術期刊上發表論文300多篇，出版學術專著9部，授權國家發明專利20多項，國際發明專利6項。
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