We have developed a three-dimensional pharmacophore model for the human immunodeficiency virus type I (HIV-1) integrase (IN) from diketoacids (DKAs) inhibitors using the genetic al rithm similarity program (GASP). For the selected training set, reliable drug-like properties and DKA-like pharmacophore features exist. Inhibitor conformations were mapped into the pharmacophore model and superimposed in their docking conformations. Corresponding positions between the pharmacophore model and IN residues were thus obtained. The pharmacophore model was refined according to whether the pharmacophore features were compatible with residues around them. Finally, an optimal pharmacophore model was generated and consisted of 1 hydrophobic feature, 3 hydrogen pair features and 1 hydrogen-bond donor feature. The pharmacophore model had higher reliability with a odness of hit (GH) score of 0.56, a high percentage yield of actives (Y) of 63.6%and a lower false positive rate (FP) of 0.41%. This pharmacophore model can contribute to the discovery and design of new DKA-like inhibitors.

A Pd catalyst supported by single-walled carbon nanotubes (SWNTs) was prepared by a redox reaction between SWNTs and PdCl2 solution. The supported catalyst was characterized by transmission electron microscopy (TEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and thermo-gravimetric (TG) techniques. Results showed that large quantities of Pd particles with diameters of ca 2 nm distributed evenly on the surface of SWNTs and the content of Pd was 14.13% (w, mass fraction) when using SWNTs and 12 mmol·L-1 PdCl2 as reactants. The supported catalyst, after reduction by H2, exhibited high catalytic activity in Suzuki reaction. The yield of biphenyl was 98.10% after 30 min reaction at 90 ℃.

SAPO-5 molecular sieves were synthesized using high pressure microwave radiation and at pH=4.5-5.0. Effects of silica/alumina (Si/Al) molar ratios of the initial reaction sol-gel on the aspect ratio (c/a) of resulting crystal particles and the toluene adsorption capability of the products were investigated. X-ray diffraction (XRD), Fourier transform-infrared spectroscopy (FT-IR), scanning electron microscopy (SEM) and Brunauer-Emmett-Teller (BET) surface area analyses showed that od crystallinity and low crystal aspect ratio were apparent at a Si/Al molar ratio of 0.50. The highest toluene adsorption rate and quantity was obtained at around the same Si/Al molar ratio of 0.50. BET surface areas were approximately constant despite the products were obtained under the reaction conditions of different Si/Al molar ratios. The agreement obtained from the characterization and adsorption indicates that SAPO-5 molecular sieves with high crystallinity and low aspect ratio are valuable for toluene adsorption.

The electrochemical corrosion behaviors of indiumtin oxide (ITO) films were investigated by electrochemical methods in sodium hydroxide solutions. A cyclic voltammetric study of ITO films using both anodic and cathodic polarization was undertaken. Transmittance spectra, sheet resistance, scanning electron microscopy (SEM), energy dispersive X-ray fluorescence spectrometry (EDS) and X-ray diffraction (XRD) analysis were used to characterize the severity of corrosion, the corrosion morphology and to identify the corrosion product. The ITO films remained stable after anodic polarization (approximately 1.5 V vs saturated calomel electrode (SCE)). In contrast, serious corrosion occurred during cathodic polarization (approximately -1.5 V (vs SCE)). Optical transmittance decreased greatly and sheet resistance increased by an order of magnitude. Some In3+ ions in the ITO electrode are reduced to metallic In attached to the surface.

Sn-Sb-Mn/ceramic particle electrodes were prepared by a thermal decomposition technique. The morphology, crystal phase composition, BET surface area and pore size distribution of the electrodes were characterized by means of scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), X-ray diffraction (XRD) and N2 physical adsorption techniques, respectively. The properties of oxygen evolution at the three-dimensional electrode system were studied and the electrocatalytic property was investigated by cyclic voltammetry. The electrochemical degradation of artificial phenol wastewater was conducted in a multi-electrode reactor. Results showed that the catalytic layer of as-prepared ceramic particle electrodes had large BET surfaces and abundant micropores, which were beneficial for the electrocatalytic reaction. Results also indicated that the electrocatalytic degradation occurred where oxygen evolution took place. The multi-electrode system was far better at degrading phenol than a two-dimensional electrode system. The removal ratio of phenol and total organic carbon (TOC) were 92.3% and 66.7%, respectively. This study demonstrates that a three-dimensional electrode system exhibits excellent electrocatalytic performance.

Critical compositions and critical temperatures of (2,6-dimethylpiperidine+water) and (2,6-dimethylpiperidine+heavy water) were determined. Coexistence curves of (T-n) (T is temperature and n is refractive index) for two systems were determined by the measurements of refractive indices of coexisting phases. Coexistence curves of (T-n) were converted to coexistence curves of (T-x) and (T-φ) (x is mole fraction and φ is volume fraction) through standard curves determined by the measurements of refractive indices at various mole fractions and temperatures. The experimental data were analyzed to obtain critical exponents (β), critical amplitudes (B), Wegner correction amplitudes (B1) and parameters for diameters (ρd) of coexistence curves. We found that when H2O was substituted by D2O in the system the low critical temperature decreased by 3.2 K while the critical exponent was also consistent with the three-dimensional Ising model (3D-Ising) value (0.327) near the critical point. The critical composition and shape of coexistence curves were almost unchanged.

The effect of electrolytes NaBr, NaCl, KCl and ethanol on the interaction between DNA and the Gemini surfactant has been investigated with a fluorescence probe and the zeta potential. The micelle-like structure of the surfactant induced by DNA appears at a much lower surfactant concentration, which is defined as the critical aggregation concentration (CAC). The Gemini surfactant is much more likely to aggregate than the monomer surfactant that contains the same alkyl chain, and so the corresponding CAC value is much smaller. Experimental results show that the CAC is almost independent of NaBr concentration and that the effect of ion species on the interaction between DNA and surfactant is different. The type of anion (Br-, Cl-) has an obvious effect on CAC, but the type of cation (Na+, K+) does not. The polar solvent ethanol can affect the interaction between DNA and the surfactant. A lower ethanol concentration facilitates surfactant aggregation, which leads to a decrease in CAC. The CAC value increases as the ethanol concentration is increased. The zeta potential of the DNA/surfactant complexes can also be changed by ethanol.

CeO2-ZrO2-La2O3/Al2O3 (CZLA) was prepared by pretreatment with ultrasonic vibrations and Pd three-way-catalysts (TWCs) were then synthesized. Supports were characterized using Brunauer-Emmett-Teller(BET) and X-ray diffraction (XRD). Pd catalysts were characterized using NO-temperature programmed desorption (NO-TPD), H2-temperature programmed reduction (H2-TPR) and a catalytic activity test. The specific surface area of the uv-CZLA (CZLA with ultrasonic vibration) and the n-CZLA (CZLA without ultrasonic vibration) was 130 and 117 m2·g-1, respectively, after calcination at 900 ℃. The uv-CZLA material had larger pores of 11.4 nm and this made it more thermally stable than the n-CZLA. uv-CZLA supports were calcined at various temperatures and showed only one Ce0.5Zr0.5O2 phase. However, θ-Al2O3 was observed in n-CZLA after aging at 1150 ℃for 5 h. Almost no difference in NO-TPD was found for fresh and aged Pd/uv-CZLA catalysts. Results from the H2-TPR of the Pd/uv-CZLA catalyst showed a higher reductive peak temperature and a far larger reducing peak area than that of Pd/n-CZLA. Results of three-way reactions show that the catalyst prepared using ultrasonic vibration treatment possesses a lower light-off temperature for the removal of all three main pollutants in vehicle emissions and also a better temperature property.

A Ni-W/ZrO2 composite coating was prepared by electrodeposition from a Ni-W bath containing zirconia solid particles suspended in an electrolyte solution by stirring. Results showed that the presence of zirconia particles influenced the electrodeposition, surface morphology, crystallographic structure, thermal treatment and corrosion resistance of the obtained composite coating. By comparison to Ni-Walloy electrodeposition bothWcontent in the Ni-Wmatrix and deposition current efficiency for the composite coating decreased. After heat treatment at 400 ℃ for 1 h some embedded zirconia particles were removed from the Ni-W matrix and W was enriched at the top surface of the deposit. Scanning electron microscopy (SEM) results revealed that the composite coating had a granular morphology and was crack-free.Adifferential scanning calorimetry (DSC) experiment combined with X-ray diffractometry(XRD) indicated that the Ni-W/ZrO2 composite coating was amorphous. The microhardness of the composite coating was higher than that of the nanocrystalline Ni-Walloy. After heat treatment of the composite coating its microhardness and corrosion resistance in 3% NaCl solution were greatly enhanced.

Ground and excited state structures of several poly(p-phenylenevinylene) (PPV) oli mers that contain a biphenyl bridge were fully optimized by density functional theory (DFT) and the configuration interaction singles (CIS) method, respectively. The most rational geometric structures for the ground state, the excited state and frontier molecular orbitals were obtained. The absorption and emission properties of the oli mers were then calculated using the semi-empirical Zerner's intermediate neglect of differential overlap (ZINDO) and time-dependent density functional theory (TD-DFT). We analyzed the effect of an increase in the biphenyl chain length on frontier molecular orbitals and the energy gap. Results indicate that absorption and emission properties hardly change as the length of the biphenyl chain increases. A cross configuration between neighboring PPV oli mer chains and the degree of intrachain twist becomes increasingly obvious. Molecular symmetry is reduced and the π-π stacking effect is weakened among these types of conjugated molecules in a solid. This is perhaps the most important factor for an increase in the fluorescence quantumefficiency of light-emitting diodes.

The reaction pathway of methanol decomposition (CH3OH(s)→CH3O(s)+H(s)→CH2O(s)+2H(s)→CHO(s)+3H(s)→CO(s)+4H(s)) on Pd(111) surfaces was studied using density functional theory (DFT). Geometries of reactants, intermediates, transition states and products were calculated. Adsorption energies of possible species and activation energy barriers of possible elementary reactions involved in the mechanism were obtained in this work. In addition, we studied the reaction mechanism for C—O bond scission in methanol decomposition, which led to the formation of CH3(s) and OH(s). Results show that O—H bond scission (with an activation energy barrier of 103.1 kJ·mol-1) requires less energy than C—O bond scission (with an activation energy barrier of 249.3 kJ·mol-1). The major reaction pathway on Pd(111) surfaces involves O—H bond scission in CH3OH and then a further decomposition of the resultant methoxy intermediate to CO(s) and H(s) via sequential hydrogen abstraction from CH3O(s). O—H bond scission in methanol and hydrogen abstraction from the methoxy group are possible rate-determining steps for this decomposition with activation energy barriers of 103.1 and 106.7 kJ·mol-1, respectively.

The effects of super gravity field (super gravity coefficient and working direction) on the electrodeposition process of Pb (underpotential deposition, bulk deposition and hydrogen evolution reaction) were investigated by cyclic voltammetry (CV), linear sweep voltammetry (LSV) and chronoamperometry. Results indicated that, in Pb(NO3)2 aqueous solution, both the bulk deposition and the underpotential deposition of Pb2+ can be intensified under all super gravity conditions and the hydrogen evolution reaction is depressed. When the working direction of super gravity is in the vertical-back-direction (VBD), the largest effect of super gravity on the electrodeposition process is achieved. After electrolytic removal of Pb2+ from wastewater under super gravity field, the residual concentration of Pb2+ was much lower than that under the normal gravity condition.

Molecular docking and three-dimensional quantitative structure-activity relationship (3D-QSAR) approaches were used to characterize the binding features of two different series of maleimide glycogen synthase kinase-3β(GSK-3β) inhibitors, 3-(indol-3-yl)-4-(1H-indazol-3-yl) maleimides and 3-(benzofuran-3-yl)-4-(indol-3-yl) maleimides. First, molecular docking was applied to characterize the binding modes and interactions between ligands and GSK-3β. A comparative molecular field analysis (CoMFA) and comparative molecular similarity indice analysis (CoMSIA) were then employed to develop 3D-QSAR models of 48 compounds. The excellent predictive capability of these 3D-QSAR models were validated by a satisfactory correlation coefficient using leave-one-out cross-validation q2 values (q2 values were 0.669 and 0.683 for CoMFA and CoMSIA, respectively). Satisfactory predictions on externally tested compounds also validated the models. Using the 3D-QSAR models, 9 molecules were designed with predicted od binding affinities in terms of molecular docking score and they also had od predicted values for inhibition.

The moisture and temperature plane of a drug was determined based on the dispersive principle of uniform design. Then, kinetic parameters were obtained by a single time point experiment. The stability of aspirin, as a solid state model, was investigated. We found that the results obtained from this proposed method were comparable to those from isothermal studies at constant humidity and also comparable to those from the programmed humidifying and heating experiments. Under the same experimental conditions, the estimates of the kinetic parameters (Ea, m, A) obtained from the new method were significantly more accurate and precise than those obtained from the programmed humidifying and heating experiments. No specific computer-controlled environmental chamber needs to be used in our new method. By comparison to isothermal experiments at constant humidity, our proposed method saved time, labor, and materials.

The thermal stability of lithium difluoro(axalato)borate (LiODFB) was analyzed by thermal gravimetric-differential thermal analysis (TG-DTA). The electrochemical performance and interfacial characteristics of the LiODFB/ethylene carbonate (EC)+dimethyl carbonate (DMC) electrolyte were studied by constant current charge-discharge and electrochemical impedance spectroscopy (EIS). Results show that LiODFB has higher thermal stability and that the lithium-ion cells using LiODFB salt in EC+DMC solvents exhibit excellent electrochemical performances. Compared with the LiPF6/EC+DMC electrolyte, the lithium-ion cells using LiODFB-based electrolyte have very od capacity retention at 55 ℃. At 0.5C and 1C (1C=250 mA·g-1) discharge rates, the difference between the rate capability of the two cells is tiny. LiODFB is reduced at about 1.5 V (vs Li/Li+) and forms a robust protective solid electrolyte interphase (SEI) film on the graphite surface. EIS tests show that these lithium-ion batteries which use the LiODFB-based electrolyte have a slightly higher interfacial impedance. Therefore, as a new salt, LiODFB is a promising alternative lithium salt for the replacement of LiPF6 in lithiumion battery electrolytes.

Coexistence curves of (T-n) (T and n are temperature and refractive index, respectively) for {N,N-dimethylaccetamide(DMA)/sodiumbis(2-ethylhexyl)sulfosuccinate(AOT)/n-octane} nonaqueousmicroemulsion systems with various molar ratios ωs of DMA to AOT have been determined by the measurement of refractive index. Critical exponents (β) and critical amplitudes (B) were deduced fromcoexistence curves of (T-n). Results show that the critical volume fraction φc {i.e. φ=(VAOT+VDMA)/(VAOT+VDMA+Vn-octane)} increases as ωs decreases, but the critical temperature Tc increases with the increase in ωs. Value of the critical exponent βis independent of ωs and approaches 0.365, which is consistentwith the Fisher-renormalization group theory. System-dependence amplitudes (B) increase almost linearly with the increase in ωs.

Electronic structures of nitrogen(N)/fluorine (F)-doped and N-F-codoped TiO2 anatase (101) surfaces were investigated by density functional theory (DFT) plane-wave pseudopotential method. Since DFT calculations performed on transition metal oxides always lead to a severe underestimation of the band gap, DFT+U (Hubbard coefficient) method was also adopted to calculate the electronic structures. DFT results demonstrated that mixing of N 2p states with O 2p and Ti 3d valence band (VB) states contributes to the band gap reduction of TiO2 whereas F doping and the introduction of oxygen vacancies have no obvious effect on the electronic structure. However, from DFT+U, no obvious band gap narrowing was observed by N-doping except for the isolated N 2p states lying in the gap. In DFT+U calculation, F-doping as well as the introduction of oxygen vacancies leads to an obvious band gap narrowing. Results from DFT+U calculations accord well with some experimental results.

The weight lossmethod, electrochemical impedance spectroscopy (EIS) and surface analysis methods were employed to investigate the corrosion behavior of steel A3 under the combined effect of Streptomyces and Nocardia sp. Results showed that the combined effect of Streptomyces and Nocardia sp markedly increased the corrosion tendency of steel A3, decreased the impedance value and increased the corrosion current density of the electrode after 21 days of exposure. Corrosion mass loss rate in the mixed colonies solution was more than the sum of the loss rate for each individual microorganism. Scanning electron microscopy (SEM) results indicated that localized corrosion occurred on the steel A3 coupon immersed in the mixed colonies solution. The combined effect of Streptomyces and Nocardia sp aggravated the corrosion of steel A3.

Global minimum of (H2O)11 obtained fromfive empirical water models (SPC/E, TIP3P, TIP4P, POL3 and TIM2-F) and the ab initio method are different and controversial. We studied properties of nine low-energy isomers of (H2O)11 with the accurate ab initio method. We calculated optimized geometrical structures, binding energies, the dipole moment of (H2O)11 and H-bond number and found that the 515-a structure was the global minimumof (H2O)11. We also studied the properties of (H2O)11 with the ABEEM/MM (atom bond electronegativity equalization method/molecular mechanics) model and its results are in od agreement with those from the ab initio method. This work shows that the ABEEM/MMmodel is quite successful in describing medium-sized water cluster structures.

We studied the dynamical stereochemistry of the He+H+2 (v=0-2, j=0)→HeH++Hreactions using the quasi-classical trajectory (QCT) method on a PPA surface (Palmieri, P. ; Puzzarini, C.; Aquilanti, V. Mol. Phys., 2000, 98: 1835). Results indicate that the reagent's vibrational excitation has a considerable influence on the distributions of the k-j' correlation and the k-k'-j' correlation. In addition, polarization dependent generalized differential cross-sections were found to be sensitive to the vibrational number.

To study the thermodynamic hydrogen isotopic effect in Mg2NiQ4 (Q=H, D, T), a calculation based on first-principles and pseudo-potential plain waves combined with density function theory to determine the phonon dispersion properties of Mg2NiQ6 (Q=H, D, T) was undertaken. Thermodynamic functions were thus obtained. The hydrogen isotope effect was investigated using thermodynamic methods during the process of hydrogen isotope absorption by Mg2Ni wherein it was converted into Mg2NiQ6. Gibbs free energies of hydrogen isotopes that were reported in literature were employed for this calculation. Results show that the hydrogen isotopic effect originates from differences in opposite atomic vibration frequencies. As the temperature increases, the isotopic effect of the Mg2NiQ6 with a CaF2 structure changes froma negative isotopic effect to a positive isotopic effect.

Density functional theory (DFT) in periodic DMol3 programwas employed to investigate the sensitization mechanismof tris(8-hydroxyquinoline-5-carboxylic acid)iron (III) on TiO2 anatase (101) surface. This sensitizer possesses a very small HOMO(highest occupied molecular orbital)-LUMO (lowest unoccupied molecular orbital) energy gap and this allows for easy electron excitation from the HOMO to the LUMO. As the nanocrystalline TiO2 adsorbs the sensitizer, the energy of the HOMOlevel, the LUMO and Fermi level increase. These changes lead to an enhancement of the open-circuit photovoltage (VOC) in dye-sensitized TiO2 solar cells. In addition, we theoretically determined the sensitization mechanismof tris(8-hydroxyquinoline-5-carboxylic acid)iron (III) dyes that are attached by carboxylic acid anchor groups to TiO2 anatase (101) surface.

The predominance diagram of dissolved species and a Pourbaix diagram of the V-H2O system with a high vanadium concentration were studied at 25 ℃ by a concentration comparison method. The concentration of dissolved species, borderlines for liquid phases or solid phases and borderlines between the solid and solid phase were calculated on the basis of thermodynamic analysis and electrochemical analysis with a total V concentration of cT(V)=1.0×10-3 mol·L-1. The predominance diagramof dissolved species and the Pourbaix diagramof the V-H2O system were then plotted. Comparisons made between predominance diagrams for cT(V)=1.0×10-3 mol·L-1 and cT(V)=1.0×10-5 mol·L-1 show that at a specific temperature and pressure the total concentration of vanadium has little effect on the stable predominance regions of the vanadium cation. These conditions also have a remarkable effect on the multi vanadium acid radical anion. A series of protonation and polymerization reactions may occur with the vanadate radical anion resulting in changes in the total concentration of vanadium and in acidity. A higher total concentration of vanadium and higher acidity result in a more stable multi-core vanadiumradical anion.

We investigated the performance of yellow-green organic light-emitting devices (OLEDs) based on a novel material (E)-2-(2-(9-ethyl-9H-carbazol-3-yl)vinyl) quinolato-zinc (CzHQZn) with an emitting/hole-transporting layer as an acceptor. These devices were fabricated as follows: ITO/2T-NATA(30 nm)/CBP: 6% Ir(ppy)3: w CzHQZn (20 nm)/Alq3(50 nm)/LiF/Al (ITO: indium-tin oxide, 2T-NATA: 4,4',4''-{N,N-(2-naphthyl)-N-phenylamino}-triphenylamine, CBP: 4, 4-N,N'-dicarbazole-biphenyl, Ir(ppy)3: factris (2-phenylpyridine) iridium, Alq3: tris(8-quinolinolato) aluminum; w: mass fraction of CzHQZn). After studying the electroluminescence (EL) characteristics of these devices at different doping concentrations (w=5%, 10%, 12%, 15%), yellow-green OLEDs with 10% of CzHQZn were obtained with Commission International de L'Eclairage coordinates of (0.4045, 0.5113). The maximum luminance was 16110 cd·m-2 at an applied voltage of 11 V and the maximum luminous efficiency was 2.19 cd·A-1 at an applied voltage of 7 V with a maximumexternal quantumefficiency of 0.775%.

Molecular modeling techniques were employed to investigate the selective adsorption mechanism of NaCl with collector dodecylmorpholine(DMP) in halite-carnallite reverse flotation system. Adsorption models of DMP on halite and carnallite surfaces were constructed and optimized using Material Studio 4.0 program and COMPASS force field method, molecular dynamics simulation and minimization method were used to search the most favorable adsorption models.We conclude that DMP adsorbs on the interfacial water structure of halite (100) surface by hydrogen bonding between the oxygen and nitrogen atoms in the functional group of DMP and hydrogen atoms in the water structure. The interaction energy between them was found to be -119.49 kJ·mol-1. The structure of water on carnallite surface is not stable, which allows DMP direct contact with carnallite surface at a smaller adsorption energy of -37.97 kJ·mol -1. Because of the difference in adsorption energies of DMP with the two minerals, we assumed that DMP preferentially adsorbs on halite surface in the flotation process.

We immobilized colloidal crystals of charged particles in a poly (acrylamide) matrix by photoinduced polymerization. A reflection spectrum and Kossel-line diffraction were employed to trace and compare changes in the colloidal crystal structure before and after immobilization processing. Our experiments showed that immobilized colloidal crystals successfully retained the structure of colloidal crystals unless the sizes and the lattice spacings of the immobilized colloidal crystals decreased slightly. By observing the structure of immobilized crystals in Milli-Q water we confirmed that the lattice spacings of the crystals varied for several days initially during immobilization because of gel swelling or de-swelling. After reaching a balance (2-5 d), the immobilized colloidal crystals are found to be stable in Milli-Q water. Our study thus explores potential applications of colloidal crystals such as their use in photonic materials.

Using porous anodic alumina (PAA) as the template, we fabricated a highly ordered array of magnetic metal nickel nanotubes by adding the tri-block copolymer F127 (EO108PO69EO108, EO: ethylene oxide, PO: propylene oxide) in a common electrolyte solution and by using electrodeposition technique. This synthetic method is very easy, effective and facile. Especially, the pore wall of the template does not need to be modified. The morphology, structure and magnetic property of the product were characterized by transmission electron microscopy (TEM), scanning electron microscopy (SEM), X-ray diffraction (XRD) and vibrating sample magnetometry (VSM). The face-centered cubic (fcc) structure of nickel was confirmed by X-ray diffraction (XRD). We investigated the effects of experimental parameters such as the electric current density, the concentration of copolymer and electrodeposition time on product morphology by transmission electron microscopy (TEM). Experimental results showed that the wall of nickel nanotubes thickened as current densities and deposition time increased, but the wall thickness was hardly influenced by a change in the concentration of F127. Based on these experimental results, we could control the wall thickness of the nanotubes by adjusting experimental parameters. Magnetic measurements on the array of Ni nanotubes indicated an enhanced coercivity compared to bulk nickel.

Hexanitrohexaazaisowurtzitane (HNIW) particles were heated isothermally at (204.0±0.5), (208.0±0.5), (212.0±0.5), and (216.0±0.5) ℃for 10, 20, 30, 40, 50, and 60 min under (2.0±0.1) MPa pressure in an ar n atmosphere. Residues obtained at (208.0±0.5) ℃were studied by elemental analysis, scanning electron microscopy (SEM), Fourier transforminfrared (FTIR) spectroscopy, differential scanning calorimetry (DSC), thermogravimetry-differential scanning calorimetry-mass spectrometry (TG-DSC-MS) and thermogravimetry-Fourier transforminfrared (TG-FTIR) spectroscopy. Results showed that after isothermal decomposition of HNIW crystals at about 210.0 ℃for 60 min residues were formed with an average molecular formula of C2H2N2O. Unreacted HNIW is present in the residue and is more thermally unstable than the original HNIW. We confirmed that HNIWcrystals decomposed stepwise under isothermal conditions. Three stages were found to exist during the thermal decomposition of HNIW residues. The first decomposition stage consists of an initial decomposition of unreacted HNIW, the second stage comprises an elimination reaction of five-membered ring amides and nitrogen heterocyclic compounds and in the third stage five-membered ring amides are degraded and secondary reactions involving NO2 occur. The main gaseous products in every stage are discussed.

To improve the charge/discharge cycle stability of a nanostructured manganese dioxide electrode for supercapacitor applications, a series of nano-MnO2/carbon nanotube (CNT) hybrid electrode materials with different mass fractions of CNTs were prepared. The materials were prepared using a room-temperature solid-grinding reaction betweenMn(OAc)2·4H2Oand NH4HCO3 in the presence of CNTs to obtain a precursor. This was followed by calcination and an acid-treatment process and the products were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), and Brunauer-Emmett-Teller (BET) surface analysis. XRD results indicated that the MnO2 in the composites was nanostructured 酌-MnO2. Electrochemical performance of the MnO2/CNT composite electrodes in 1 mol·L-1 LiOH alkaline aqueous electrolyte was studied and compared to a pure nano-MnO2 electrode without CNTs. The MnO2/CNT composite electrodes with 10% or 20% (w, mass fraction) CNTs showed far superior cycle stability than the pure MnO2 electrode. The MnO2/CNT composite electrode with 10% CNTs exhibited od cycling stability and also a high specific capacitance of 200 F·g-1 at a high charge/discharge current rate of 1000 mA·g-1.

Non-equilibrium molecular dynamic simulations have been carried out to study the Poiseuille flow of a mixture of gases in nanochannels. Results reveal that the chemical composition of these mixtures and their physical structures are not uniform. Hydrophilic particles were gradually absorbed by the channel wall as the proportion of hydrophilic particles decreased while the hydrophobic particles were mainly situated in the middle of the channel. At a proportion of 10% hydrophilic particles the gas mixture is solid-like adjacent to the wall. The distribution of velocity shows that the flow speeds up with an increase in hydrophobic particles and the slip velocity of gas mixtures changes gradually fromnegative to positive.

The effect of specific adsorption of anions and the surface structure of a Pt(111) electrode on the kinetics of dissociative adsorption of ethylene glycol (EG) was studied using cyclic voltammetry and a programmed potential step technique. Quantitative results demonstrated that the specific adsorption of anions remarkably influenced the dissociative adsorption of EG. Both the initial reaction rate (vi) of the EG dissociative adsorption and the saturated coverage of dissociative adsorbates, measured in perchloric acid media (without specific adsorption), are significantly larger than the corresponding values acquired in sulfuric acid media (with specific adsorption of SO2-40/HSO-4). We illustrate that the variation of the average reaction rate v of EGdissociative adsorption on Pt(111) in perchloric acid media with an electrode potential yields a volcano-like distribution with a maximumvalue near 0.22 V (vs SCE). Furthermore, different surface structures of the Pt(111) electrode that were obtained by different treatments also significantly affect this surface process.

We report a novel synthetic route for the preparation of the Li2FeSiO4 cathode material by microwave processing. The Li2FeSiO4 material was synthesized using mechanical ball-milling and subsequent microwave processing. The prepared samples were characterized by X-ray diffraction, scanning electron microscopy, and electrochemical methods. Properties of the prepared materials and electrochemical characteristics of the samples were investigated and compared to samples prepared by the conventional solid-state reaction. The obtained results indicated that highly pure Li2FeSiO4 material with uniform and fine particle size was quickly and successfully synthesized by microwave (MW) heating at 650 ℃ for 12 min. This compound showed high specific capacity and od cycle ability. The initial discharge capacity of the sample obtained by MW heating delivered 119.5 mAh·g-1 at 60 ℃ at a current density of C/20 rate (1C=160 mA·g-1). After 10 cycles the discharge capacity maintained 116.2 mAh·g-1. The Li2FeSiO4 material displayed higher phase purity, better microstructure, and better electrochemical properties than the sample prepared by the conventional solid-state method.

Bulk samples of a p-type Ca2.9M0.1Co4O9(M=Ag, La, Ba) oxide composite were fabricated by a nitric acid sol-gel and a spark plasma sintering method. X-ray diffraction (XRD) analyses showed a single phase for the samples. The orientation of polycrystalline Ca3Co4O9 could be modified by substituting the Ca. The orientation degree could be improved by decreasing the electronegativity of the substituting atom. Scanning electron microscopy (SEM) analyses showed that these samples were layer-structured and that this layer-structure could be enhanced by decreasing the electronegativity of the substituting atom. Electrical property analyses showed that the reduced resistivity in the measured temperature region could be increased by decreasing the electronegativity of the substituting atom. The conduction path was not disturbed and the transportation mechanism was unchanged for all samples. The Ca2.9Ag0.1Co4O9 sample that was substituted by Ag (the highest electronegativity) exhibited the lowest orientation degree and its resistivity was 6.87 mΩ·cm at 973 K. The Ca2.9Ba0.1Co4O9 sample substituted by Ba (the lowest electronegativity) exhibited the highest orientation degree and its resistivity was 8.22 mΩ·cmat 973 K.

Mesoporous TiO2 was synthesized by hydrothermal treatment of titanic acid hydrate (H2Ti2O5·xH2O) from potassium titanate (K2Ti2O5) via ion-exchange and glucose in aqueous solution at 220 ℃, followed by a posttreatment in the presence of air at 520 ℃. The photocatalyst was characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), N2 adsorption, and transmission electron microscopy (TEM). Results indicated that the prepared mesoporous TiO2 photocatalyst was micron-sized rod or needle morphology and had a mesoporous structure with a surface area of 106 m2·g-1, pore volume of 0.31 cm3·g-1, and a pore diameter of 8.06 nm. The crystal size was 12.3 nm. After calcination it was still anatase phase. The produced carbon considerably increased the thermal stability of the mesoporous TiO2 framework and inhibited undesirable grain growth as well as phase transformation during the hydrothermal and thermal treatment process. Photocatalytic degradation performance was investigated using methyl orange pollutant. The mesoporous TiO2 photocatalyst and Degussa P25 showed similar degradation behavior toward methyl orange. The mesoporous TiO2 could be recycled many times and this was because of the large grain size. Using KI as a probe reaction, we found that the photocatalytic mechanism of mesoporous TiO2 depended on photoinduced hole oxidation.

This review article briefly discusses the use of AuCl(oleylamine) complex as a precursor in the facile synthesis of ld nanostructures with controlled morphologies. By controlling the solvent, the added metal nanoparticles, and the reaction temperature, we have successfully prepared spherical ld nanoparticles with an average diameter of 12.7 nm, ultrathin ld nanowires with an average diameter of 1.8 nm, and ultrathin ld nanorods with an average diameter of 2 nm. ld multipod nanostructures have also been prepared by templating against a self-destructive template of magnetic nanoparticles. In addition to the synthetic protocols, this article also provides a brief account of the mechanismresponsible for forming each type of ld nanostructure.