Quantum Chemistry Calculations on the Interaction Between Kaolinite and Gold

The density function and discrete variation method ( DFT - DVM) is used to study the interaction between kaolinite and gold. The correlation among the structure, chemical bond and stability is discussed. Several models are selected without gold and with gold in different directions and sites . The results show that the models with gold on the edge of kaolinite basal layer are more stable than those with gold above or under the layer, the models ivith gold near to [ A1O2 ( OH)4 ] octahedra are more stable than those with gold near to the vacancy without aluminium. The interaction between gold and the surface ions of kaolinite is strong enough to form the surface complexes.     

Interface Characteristics Between Colloidal Gold and Kaolinite Surface by XPS

The distribution of gold colloids in kaolinite and the interaction between gold and kaolinite surface were investigated by transmission electron mieroscotgy （TEM） and X-ray photoelectron spectroscopy （ XPS ）. There is strong interaction between the gold particles and the edge surfaces of kaolinite, in low pH solution, the edge surface of kaolinite is positively charged and electrostutic attrcactive force between colloide gold panicles and the positive edge surface of kaolinite woald facilitate the adsorption of colloidal gold particles onto the suface. TEM observation shows that the aggregate morphology of gold particles was dominated by particle-particle interaction and gold particles were adsorbed on the edge surface of kaolinite crystals , resulting from the electrostatic attractive force between colloidal gold particles and the positice surfaces of kaolinite. XPS data show that in Au4 f electron spectra there are four energy peaks related to gold, 83.8 eV, 85.7 eV, 87.5 eV, and 89.4 eV, respectively, which suggests that in chemical states there are metallic gold and Au bonded to O, similar to the form of Au2O3 , and composite Au2O3 is formed between the edge surface of kaolinite and colloidal gold surface.     

Reaction Activity of Kaolinite Surfaces：Quantum Chemistry Calculations

The anion-kaolinite surface infractions and AuS - adsorption onto the surfaces of kaolinite were studied using the self-consistent-field discrete variation ( SCF - Xα - DV) method. Electronic structure and energies of the system of anion AuS- adsorbed on an atomic cluster of kaolinite were calculated. The results show that the systems with lower total energy are those AuS- adsorbed on the edge surfaces, which indicates that the systems of adsorption of AuS- on the edges are more stable relative to those adsorbed on the basal plane. On the other hand, bond order data suggest that significant shifting of atomic charge and the overlapping of electronic cloud between Au ( Ⅰ ) of the AuS- and the surface ions of kaolinite would take place in the systems with AuS - being adsorbed on the edges, especially at the she near A1 octahedra. Therqrore, it can be concluded that edge sites will dominate the complexation reactions of the surfaces of kaolinite, with negligible contributions from other fimctional groups on the basal plane, which are dominated by either siloxane sites in silica layers or aluminol sites in gibbsite layers.     

The Quantum Chemistry Calculation and Thermoelectrics of Bi-Sb-Te Series

The density function theory and discrete variation method ( DFT- DVM ) was used to study correlation between composition, structure, chemical bond, and property of thermoelectrics of Bi-Sb-Te series. 8 models of Bi2o-xSbxTe32( x = 0,2,6,8,12, 14,18 and 20) were ca/zulated. The resu/ts show that there is less difference in the ionic bonds between Te(I)-Bi( Sb ) and Te(Ⅱ)-Bi( Sb ) , but the covalent bond of Te( I )-Bi( Sb ) is stronger than that of Te(Ⅱ)-Bi( Sb ). The interaction between Te( I ) and Te( I ) in different layers is the weakest and the interaction should be Van Der Waals power. The charge of Sb is lower than that of Bi , and the ionic bond of Te- Sb is weaker than that of Te- Bi . 7he covalent bond of Te- Sb is also weaker than that of Te-Bi. Therefore, the thermoelectric property may be improved by adjusting the electrical conduaidty and thermal conductivity through changing the composition in the compounds of Bi-Sb- Te. The calculated results are consistent with the experiments.     

Electronic Structure and Chemical Bond of Ti3SiC2 and Adding Al Element

The relation among electronic structure, chemical bond and property of Ti3SiC2 and Al-doped was studied by density function and discrete variation （ DFT- DVM） method. When Al element is added into Ti3 SiC2 , there is a less difference of ionic bond, which does not play a leading role to influent the properties. After adding Al, the covalent bond of Al and the near Ti becomes somewhat weaker, but the covalent bond of Al and the Si in the same layer is obviously stronger than that of Si and Si before adding. Therefore, in preparation of Ti3 SiC2 , adding a proper quantity of Al can promote the formation of Ti3 SiC2 . The density of stnte shows that there is a mixed conductor character in both of Ti3 SiC2 and adding Al element. Ti3 SiC2 is with more tendencies to form a semiconductor. The total density of state near Fermi lever after adding Al is larger than that before adding, so the electric conductivity may increase after adding Al.     

Orbital Calculations of Kaolinite Surface： on Substitution of Al^3＋ for Si^4＋ in the Tetrahedral Sites

The surface properties of kaolinite were determined using density functional theory discrete variational method （DFT-DVM） and Gaussian 03 program. A SiO4 tetrahedral hexagonal ring with two A1 octahedra was chosen to model the kaolinite crystal. The total density of states of the kaolinite cluster are located near the Fermi level at both sides of the Fermi level. Both the highest occupied molecular orbit （HOMO） and the lowest unoccupied molecular orbit （LUMO） of kaolinite indicate that kaolinite system can not only readily interact with electron-acceptor species, but also readily interact with electron-donor species on the edge surface and the gibbsite layer surface, and thus, shows amphoteric behavior. Substitution of Al3^＋ for Si4＋ in the tetrahedral site linking the vacant Al3^＋ octahedra does not increase the surface chemical reactivity of kaolinite, while substitution of Al3^＋ for Si^4＋ in the tetrahedral site with the apex O linking Al3^＋ octahedra increase the surface chemical reactivity of the siloxane surface of kaolinite, especially acting as electron donors. Additionally, substitution of Al3^＋. for Si^4＋ in the tetrahedral site results in the re-balance of charges, leading to the increase of negative charge of the coordinated O atoms of the AlO4 tetrahedra, and therefore favoring the formation of ionic bonds between cations and the surface O atoms in the basal plane.     

Structure and Chemical Bond of Thermoelectric Ce-Co-Sb Skutterudites

The correlations among composition, structure, chemical bond and thermoelectric property of skutterudites CoSb3 and CeCo5Fe3Sb12 have been studied by using density function and discrete variation (DFT-DVM) method. Three models for this study were proposed and calculated by which the "rattling" pattern was described. Model 1 is with Ce in the center, model 2 is with Ce away the center and near to Sb, and model 3 is also with Ce away the center but near to Fe. The calculated results show that in model 3, the ionic bond is the strongest, but the covalent bond is the weakest. Due to the different changes between ionic and covalent bond, there is less difference in the stability among the models 1, 2 and 3. Therefore, these different models can exist at the same time, or can translate from one to another more easily. In other words, the "rattling" pattern has taken place. Unfilled model of CoSb3, without Ce and Fe, is called model 4. The covalent bond of Co-Sb or Fe-Sb in models 1, 2 and 3 is weaker than that of     

Effects of gold plating on the resistance to high temperature discoloration of the cavity for ceramic packages

The effects of thickness and types of gold plating on the resistance to high temperature discoloration of gold plating on cavity surface of ceramic package were investigated. It was found that the thicker gold plating, the less discoloration degree for ceramic packages. Non-cyanide gold plating performed better resistance to high-temperature aging than cyanide gold plating. The relationship between the gold plating thickness and the amount of diffused Ni to the gold plating of ceramic packages with Au/Ni and Au/Ni-Co platings after heating at 420℃ for 15 min was also studied. When the gold plating thickness reach 2.0 μm and 1.6 μm for Au/Ni and Au/Ni-Co plating systems, respectively, no discoloration was observed on the gold plating surface of cavity, and the corresponding diffused Ni amounts (mass fraction) are 1.0% and 0.4%, while the diffused Co to the gold plating is 0.04%.     

Comparative DFT study of [Mg(CHZ)3](ClO4)2 and [Mg(CHZ)3](NO3)2 (CHZ=Carbohydrazide)

The molecular geometry,electronic structure,thermochemistry and infrared spectra of [Mg(CHZ)3](ClO4)2 and [Mg(CHZ)3](NO3)2 were comparatively studied using the Heyd-Scuseria-Ernzerhof(HSE) screened hybrid density functional with 6-31G** basis set.The experimental results show that the complexes have six-coordinated octahedron feature,and the metal-ligand interactions are predominantly ionic in nature.The calculated heats of formation predict that [Mg(CHZ)3](NO3)2 is more stable than [Mg(CHZ)3](ClO4)2.Detailed NBO analyses indicate that the ligand-anion interaction plays an important role in the stability for these two energetic complexes.Moreover,the stretching vibration frequencies of N-H bonds shift to lower wave number compared to the free CHZ ligand,which are caused by the delocalizations from N-H bond orbital to lone-pair electron antibond orbital of magnesium.     

Gao’s interacting shear flows (ISF) theory and its inferences and their applications

Gao’s viscous /in-viscid interacting shear flows( ISF) theory,proposed by professor Gao Zhi in Institute of Mechanics,China Academy of Science,and its inferences and their applications in computational fluid dynamics( CFD) are reviewed and some subjects worthy to be studied are proposed in this paper. The flow-field and motion law of ISF,mathematics definition of strong viscous shear layer flow in ISF,ISF equations,wall-surface compatibility criteria( Gao’s criteria),space scale variety law of strong viscous shear layer reveals flow mechanism and local space small scale triggered by strong interaction that cause some abnormal severe local pneumatic heating phenomenon in hypersonic flow. Gao’s ISF theory was used in near wall flow,free ISF flow simulation and design of computing grids,Gao’s wall-surface criteria were used to verify calculation reliability and accuracy of near wall flows,ISF theory approximate analytical result of shock waves-boundary layer interaction and ISF equations were used to obtain the numerical exact solution of local area flow( such as stationary point flow). Some new subjects,such as,improving near-wall turbulent models according to the turbulent flow simulation satisfying the wall-criteria and illustrating relation between grid-convergence based on the wall criteria and other convergence tactics,are suggested. The necessity of applying Gao’s ISF theory and wall criteria is revealed. Difficulties and importance of hypersonic viscous / inviscid interaction phenomenon were also emphasized.     

Preparation, optical properties and cell staining of water soluble amine-terminated PAMAM G2.0-Au nanocomposites

The solution chemical and optical characteristics of formation of amine-terminated polyamidoamine dendrimer G2.0（NH2-PAMAM G2.0）-Au nanocomposites in the aqueous solution of NH2-PAMAM G2.0 at various mole ratios of Au（Ⅲ） to NH2-PAMAM G2.0 were studied by both UV-visible spectrometry and fluorospectrometry. The NH2-PAMAM G2.0-Au nanocomposites, with a type of structure in which one Au nanoparticle is surrounded by several NH2-PAMAM G2.0 dendrimers, emit strong bluish violet fluorescence, and are uniform, water soluble and biocompatible as well as very stable in frozen conditions. The size of gold nanoparticles in the nanocomposites is about 2.5 nm and decreases with the increase of NH2-PAMAM G2.0 concentration. The NH2-PAMAM G2. 0 plays an important role in acting as host or micro-reactor for Au（Ⅲ） before Au（Ⅲ） reduction and acting as dispersant and stabilizer for gold nanoparticles after Au（Ⅲ） reduction. Preliminary experiments of cells staining to human embryonic lung fibroblast cell lines show that the NH2-PAMAM G2.0-Au nanocomposites can be used as optical imaging markers for bioanalyses and medical diagnoses.     

Effect of quaternary ammonium salts on flotation behavior of aluminosilicate minerals

The electrokinetic properties and flotation of diaspore,kaolinite,pyrophyllite and illite with quaternary ammonium salts collectors were studied.The results of flotation tests show that the collecting ability of quaternary ammonium salts for the four minerals is in the order(from strong to weak)of octadecyl dimethyl benzyl ammonium chloride(ODBA),cetyl trimethyl ammonium bromide(CTAB),dodecyl trimethyl ammonium chloride(DTAC).Under the condition of alkalescence,it is possible to separate the diaspore from the silicate minerals such as kaolinite,illite and pyrophyllite using quaternary ammonium salts as collector.Isoelectric points(IEP)of diaspore,kaolinite,pyrophyllite and illite are pH=6.0,3.4,2.3 and 3.2,respectively.Quaternary ammonium salts can change ζ-potential of the aluminosilicate minerals obviously.The flotation mechanisms were explained by ζ-potential and Fourier transform infrared spectrum(FT-IR)measurements.The results demonstrate that only electrostatic interaction takes place between aluminosilicate     

Electronic Structure and Thermoelectric Properties of Ca3 Co4O9

The relation among electronic structure, chemical bond and thermoelectric property of Ca3 Co4 O9 was studied using density function and discrete variation method （DFT-DVM）. The gap between the highest valence band （HVB） and the lowest conduction band （LCB） shows a semiconducting property. Ca3 Co4 O9 consists of CoO2 and Ca2 CoO3 two layers. The HVB and LCB near Fermi level are only mainly from O（ 2 ） 2p and Co （2） 3d in Ca2 CoO3 layer. Therefore, the semiconducting or thermoelectric property of Ca3 Co4 O9 should be mainly from Ca2 CoO3 layer, but it seems to have no direct relation to the CoO2 layer, which is consistent with that binary oxides hardly have a thermoelectric property, but trinary oxide compounds have quite a good thermoelectric property. The covalent and ionic bonds of Ca2 CoO3 layer are both weaker than those of CoO2 layer. Ca plays the role of connections between CoO2 and Ca2 CoO3 layers in Ca3 Co4 O9, decrease the ionic and covalent bond strength, and improve the thermoelectric property.     

Microstructure and properties of sputtered thermal barrier coatings

A 3 kW radio frequency (RF) magnetron-sputtering unit was used to produce zirconia ceramic coatings on hollow turbine blades and vanes, which had been deposited a NiCrAlY bond coat layer by cathodic arc deposition. The NiCrAlY coating surface was shot-peened, and the residual stress in the bond coat layer and the effects of heat treatment on the residual stress are presented. After shot peening porosities and microgaps disappear in the NiCrAlY bond coat, the whole depth profile is residual compressive stress. Coarseness tests show that the roughness value (Rz) decreases from 16.4 to 3.3 μm. The microstructure and phase composition of the coatings were investigated using electron probe microanalysis (EPMA) and X-ray diffraction (XRD). The results show that tho/NiCrAlY bond coat is composed of γ and Cr phases, and the Al2O3 scales are formed near the interface between the ZrO2 ceramic layer and the NiCrAlY bond coat. No degradation occurred to RF sputtered ceramic coatings after oxidating at 1150℃ for 100 h, heating at 1150℃ for 5 min and then air-cooling for 500 thermal cycles.     

Extracting Gold Fines from Pyrite Slag by Hydrophobic Flocculation Flotation

In order to extract gold fines from pyrite slag, the hydrophobic flocculation flotation (HFF) was studied and compared with conventional flotation. The main parameters of HFF such as flotation reagent, surfactant dosage. the duration of agitation and the amount of non-polar oil were investigated, and the effect of non-polar oil was analyzed particularly. It is demonstrated that the HFF is better for gold extraction from pyrite slag than the conventional flotation, and the non-polar oil and the intensive agitation are the key to improve the Au contents and recovery in the concentrate. HFF was used to treat the pyrite slag from the west of Jiangxi province, whose gold contentsare 2.949/t and the size of which are smaller than 10μm. The gold concentrate with gold grade 126.3 g/t and 51 .35% recovery was obtained. Thus, a new method of extracting gold fines from pyrite slag is developed using HFF.     

Effect of annealing on composition, structure and electrical properties of Au layers grown on different thickness Cr layers

110 nm-thick Au layers were sputter-deposited on unheated glasses coated about a 10 nm-thick and a 50 nm-thick Cr layer respectively. The Au/Cr bilayer films were annealed in a vacuum of 1 mPa at 300~C for 2, 5 and 30 min, respectively. Auger electron spectroscopy, X-ray diffraction and Field emission scanning electron microscopy were used to analyze the composition and structure of the Au layers. The resistivity of the bilayer films was measured by using four-point probe technique. The adhesion of the bilayer films to the substrate was tested using tape tests. The amount of Cr atoms diffusing into the Au layer increases with increasing the annealing time, resulting in a decrease in lattice constant and an increase in resistivity of the Au layer. The content of Cr inside the Au layer grown on the thinner Cr layer is less than that grown on the thicker Cr layer. For the Au/Cr bilayer films, the lower resistivity and the good adhesion to the glass substrate can be obtained at a shorter annealing time for a thinner Cr layer.     

Surface plasmonic effect and scattering effect of Au nanorods on the performance of polymer bulk heterojunction solar cells

The surface plasmonic effect and scattering effect of gold nanorods(AuNRs) on the performance of bulk heterojunction photovoltaic devices based on the blend of polythiophene and fullerene are investigated.AuNRs enhance the excitation since the plasmonic effect increases the electric field,mainly in the area near the interface between the active layer and AuNRs.The results show that the incident photo-to-electron conversion efficiency(IPCE) obviously increases for the device with a layer of gold nanorods,resulting from the plasmonic effect of AuNRs in the range of 500-670 nm and the scattering effect in the range of 370-410 nm.The power conversion efficiency(PCE) is increased by 7.6% due to the near field effect of the localized surface plasmons(LSP) of AuNRs and the scattering effect.The short circuit current density is also increased by 9.1% owing to the introduction of AuNRs.However,AuNRs can cause a little deterioration in open circuit voltage.     

Comparison of Some Methods on Prediction of Activity Interaction Coefficient

Based on Miedema's semiempirical formation enthalpy model for binary alloys, free volume theory and ageneral solution model, a new model for prediction of activity interaction coefficient ε is proposed. The calculatedresults are better in agreement with the experimental values than the two previous models. The related theories andmodels are discussed according to the degree of agreement with experimental values.     

Electronic Structures and Chemical Bonds of Cobaltite and Ni-Doped

The relation among electronic structure, chemical bond and thermoelectric property of Ca3 Co2 O6 and Ni-doped was studied by density function theory and discrete variation method（DFT-DVM）. The results indicate that the highest valence band（ HVB ）attd the lowest conduction band（ LCB ） are mainly attribuled to Co3d, Ni3d and O2p atomic orbitals. The property of a semiconductor is shown from the gap between HVB and LCB. The gap of Ni-doped one is less than that of Ca3 Co2 O6. The non-metal bond or ceramic characteristic of Ni-doped one is weaker than that of Ca3 Co2 O6, but the metal characteristics of Ni-doped one are stronger than those of Ca3 Co2 O6. The thermoelectric property should be improved by adding Ni element into the system of Ca3 Co2 O6 .     

Removal of Pb^2＋ and Cd^2＋ by adsorption on clay-solidified grouting curtain for waste landfills

Pb^2＋ and Cd^2＋ in leachate were adsorbed on clay-solidified grouting curtain for waste landfills with equilibrium experiment. The cation exchange capacity was determined with ammonium acetate. And the concentration of heavy metal cations in leachate was determined with atomic absorption spectrophotometer. Their equilibrium isotherms were measured, and the experimental isotherm data were analyzed by using Freundlich and Langmuir models. The results show that the adsorption capacities of the heavy metal cations are closely related to the compositions of clay-solidified grouting curtain, and the maximum adsorption appears at the ratio of cement to clay of 2 ： 4 in the experimental conditions. At their maximum adsorption and pH 5.0, the adsorption capacities of Pb^2＋ and Cd^2＋ are 16.19 mg/g and 1.21 mg/g. The competitive adsorption coefficients indicate that the adsorption of clay-solidified grouting curtain for Pb^2＋ is stronger than that for Cd^2＋. The adsorption process conforms to Freundlich＇s model with related coefficient higher than 0. 996.