The environmentally friendliness and biodegradability of fluorinated surfactants are increasingly important and the use of long-chain (≥C8) perfluorinated surfactants will be evidently forbidden in future. In this work, a cationic fluorinated surfactant, N-[3-(dimethylamino)propyl] butanesulfonamide monohydrochloride (C4F9SO2NH(CH2)3-NH(CH3)+2Cl-, abbr. PFB-MC) based on a short fluorocarbon chain, perfluorobutyl, was synthesized. This surfactant was effective in acidic environments. It shows very high surface activity and its lowest surface tension (19.80 mN·m-1) in aqueous solution can be compared with the common fluorinated surfactants. The surface tension-logarithm of concentration (γ-lgc) curve of PFB-MC at a constant pH (pH=2.6-2.7) and the effect of salt addition on surface tension ([NaCl]=0.1 mol·L-1) at this pH were obtained by surface tension measurement. The effect of pH on the surface tension of these PFB-MC solutions below and above critical micelle concentration (cmc) was also studied.

The enthalpies of dissolution for 1,3,3-trinitroazetidine (TNAZ) in ethyl acetate (EA) and N,N-dimethylformamide (DMF) were measured using a RD496-2000 Calvet Microcalorimeter at 298.15 K under atmospheric pressure. Differential enthalpies (△difH) and molar enthalpies (△solH) were determined for TNAZ in different solvents. The corresponding kinetic equations that describe the two dissolution processes are dα/dt=10-7.26(1-α)0.88 for the dissolution of TNAZ in ethyl acetate and dα/dt=10-7.21(1-α)0.66 for the dissolution of TNAZ in N,N-dimethylformamide.

The thermodynamic properties of melamine were studied by multiple thermochemical methods. A bomb combustion calorimeter was used to determine the combustion heat of melamine at 298.15 K. According to the results, we calculated the standard molar enthalpy of combustion and standard molar enthalpy of formation of melamine: △cHΘm=(-2455.17±4.65) kJ·mol-1; △fHΘm =(-763.38±5.16) kJ·mol-1. The bond enthalpy of C≈N (between single bond and double bond) in melamine was then estimated to be 458.30 kJ·mol -1 according to the ralationship between bond enthalpy and combustion enthalpy. This value is larger than that of C—N but smaller than that of C=N. Heat capacity measurements were carried out in a small sample adiabatic calorimeter from 80 to 385 K. We obtained △fHΘm at different temperatures between 80 and 385 K using the heat capacity data. Through calculation with the values of heat capacity, the relationship between the standard molar enthalpy of formation and temperature is also presented as a functional equation. We also measured the thermol stability of melamine by the thermogravimetry-differential scanning calorimetry (TG-DSC) technique, which showed a thermal decomposition peak at 603.37 K for the DSC curve.

In situ calorimetric studies of CaMoO4 microcrystallite fabrication were performed in an alkalescent aqueous solution. We first presented an oscillatory microcalorimetric heat flow curve pattern which traced the energy evolution of the CaMoO4 microcrystallite growth process. A characteristic endothermic peak for the initial reaction and double relatively weak and discontiguous exothermic peaks for the subsequent crystal growth were observed. We briefly discussed the morphology evolution and the thermokinetics information of the growth process of CaMoO4 microcrystallites on the basis of the oriented attachment mechanism. The rate constants of the reaction and nucleation, crystal crystallization, and microcrystalline secondary growth were found to be 1.54×10-4, 1.09×10-4, and 0.71×10-4 s-1, respectively. As the crystals aggregated and repelled each other, the reaction slowed leading to a relatively flatter second exothermic curve.

A new and simple method of electrochemical etching in acidic aqueous solutions containing fluorine for the electrodeposited WO3 thin films is presented. The samples were characterized by photoelectrochemistry, scanning electron microscopy (SEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), UV-Vis diffuse reflectance spectroscopy, and photoluminescence (PL). Results showed that the etching increased the specific surface area with a concomitant reduction in the catalyst mass and also a change in the surface status of the electrodes. This modification of the surface status improved the photoelectrochemical performance of the electrodes under visible and UV-Vis light illumination with the same mass and specific surface area. This enhancement can be ascribed to the surface fluorination of the electrodes, which result in a decrease in the surface recombination centers and a negative shift in the flatband potential. The light absorption and crystalline were found to be unchanged by etching. The etched WO3 film electrode shows excellent photoelectrochemical stability in acid solutions. This provides a novel method for increasing the photon electric conversion efficiency of WO3 thin filmelectrodes.

Tin doped MnO2 was synthesized by chemical co-precipitation method to be used as an electrode material for supercapacitors. The morphology and structure of the products were characterized by scanning electron microscopy (SEM), energy dispersive spectrometer (EDS), and X-ray diffraction (XRD) spectrometry. Results showed that the products were made up of 200-500 nm spherical particles formed with 10 nm (diameter) by 100 nm (length) nanorods. And the crystallographic structure of MnO2 was the poorly crystallized δ-type. Cyclic voltammetry (CV), electrochemical impedance spectrometry (EIS), and galvanostatic charge-discharge tests indicated that the ratio of tin in the products had great effect on the electrochemical capacity. A specific capacitance of 293 F·g-1 was obtained when the molar ratio ofMn to Sn was 50:1, which was 64.6%higher than that of the undoped material. After 600 charge-discharge cycles, the specific capacitance stabilized at 275 F·g-1, exhibiting favorable capacitance retention ability.

A sodiumalginate (SA) cation layer was modified by cobalt octocarboxyphthalocyanine (CoPc(COOH)8) to improve its ion exchange capacity and to promote water splitting at the interlayer. The CoPc(COOH)8-SAand chitosan (CS) were then modified using Fe3+ and glutaraldehyde as linking reagents to prepare CoPc(COOH)8-SA/mCS bipolar membranes (BPMs). FT-IR spectra and SEM were used to characterize CoPc(COOH)8-SA/mCS BPMs. Experimental results showed that the ion exchange capacity and hydrogen ion transmigration rate of the CoPc(COOH)8-SA cation exchange membrane had increased. By comparison to the mSA/mCS BPMthat was modified by Fe3+ or ferrocene, the AC impedance, IR drop and the swelling degree of the CoPc(COOH)8-SA/mCS BPMs all decreased. The IR drop of the CoPc(COOH)8-SA/mCS BPMwas only 0.7 Vat a higher current density of 105 mA·cm-2.

I-III-VI2 ternary chalcopyrite copper indium disulfide (CuInS2) films were prepared by one-step electrodeposition technique on molybdenum substrates. The structure and morphology of the samples were characterized by X-ray diffraction (XRD) and scanning electron microscopy (SEM), respectively. The effects of deposition potential, annealing temperature, pH, and solution concentration on the formation of the electrodeposited thin films were investigated. The prepared CuInS2 thin films were found to be compact and uniform with grain sizes of 1-2 μm. Their optical property was characterized by UV-Vis spectrophotometry and the bandgap value was calculated to be 1.41 eV.

The carbon supported Pd (Pd/C) anodic catalyst in the direct formic acid fuel cell (DFAFC) was prepared with the complex reduction method and the promote action of silicotungstic acid (SiWA) in the electrolyte for the oxidation of formic acid at the Pd/C catalyst was investigated. It was found that SiWA could increase the electrocatalytic activity and stability for the oxidation of formic acid. The promote action is related to the SiWA concentration. When the SiWA concentration is 0.40 g·L-1 the promote action is the largest. However, when the SiWA concentration is higher than 0.40 g·L-1, overfull adsorbed SiWA would cover too much active points of the Pd/C catalyst, leading to a decrease in the promote action of SiWA. In addition, because the adsorption of SiWA on the Pd/C catalyst decreases the adsorption strength of CO on the Pd/C catalyst, SiWA could increase the electrocatalytic stability of the Pd/C catalyst for the oxidation of formic acid and also promote the oxidation of formic acid through the direct route.

CO2 reforming of CH4 was investigated using binode thermal plasma at atmospheric pressure. The experiment was conducted in two modes. One was to introduce the feed gases (CH4 and CO2) into the discharge region between the first anode and the second anode of the plasma generator as plasma forming gas; the other was to introduce the feed gases into the discharge region and also into the plasma jet from the exit of the plasma generator. Experimental results show that the conversion of feed gases and the selectivity of products by the former mode are higher than that by the latter. However, the energy conversion efficiency was less because of the larger feed flux and the higher amount of synthesis gas produced in the latter mode. Furthermore, during discharge in both modes, the discharge power was affected only by the feed flux into the plasma generator but the feed flux into the plasma jet, and oxidation on the cathode and anode or carbon deposition in the plasma generator was not observed in any experiments.

The enantioselective hydrogenation of benzalacetone catalyzed by the chiral diamine [(1S,2S)-1,2-diphenyl-1,2-ethylenediamine] ((1S,2S)-DPEN) modified 3%(w)Ir/SiO2/2TPP (TPP=triphenylphosphine) was investigated. We found that (1S,2S)-DPEN could accelerate the rate of the reaction and efficiently increase the selectivity for C=O bond hydrogenation. Under the optimumreaction conditions, a LiOH concentration of 0.375 mol·L-1 in methanol, a reaction temperature of 40 ℃, a H2 pressure of 6.0 MPa and reaction time of 8 h, the conversion of benzalacetone was more than 99.0%and the selectivity for unsaturated alcohol was more than 99.0%. The enantiomeric excess (ee) value of the unsaturated alcohol reached 48.1%.

A series of SBA-15 supported vanadium oxide (V/SBA-15) and K-modified vanadium oxide (K-V/SBA-15) catalysts with different active components were prepared by incipient-wetness impregnation. The structures of the catalysts were characterized using N2 adsorption, low angle X-ray diffraction (XRD), UV-Vis diffuse reflectance spectroscopy (UV-Vis DRS) and UV-Raman spectroscopy techniques. Their catalytic performances for the selective oxidation of ethane were also investigated. The results showed that SBA-15 was a better support for the catalyst system than SiO2 for the selective oxidation of ethane to aldehydes. The SBA-15-supported low loading catalyst was a highly dispersed catalyst system and the SBA-15 supported K-V samples with low loading (nV:nSi≤5.0:100) had ordered hexa nal mesostructures. For the V/SBA-15 and K-V/SBA-15 catalysts, isolated vanadyl species with tetrahedral coordination are determined to be the active sites for aldehyde formation at very low vanadium loading (nV:nSi≤0.1:100). The polymeric vanadyl species with octahedral coordination and the microcrystalline vanadium oxide constitute the active sites for the oxidative dehydrogenation or deep oxidation of ethane when the loading of vanadium is higher than 2.5:100..

A spongelike nanostructured titanium dioxide (TiO2) film was fabricated on a titanium substrate by electrochemical anodic oxidation. Scanning electron microscopy (SEM) and X-ray diffraction (XRD) experiments were performed to characterize the morphology and crystalline phase of the spongelike nanostructured TiO2 films. The effect of anodizing time on the thickness of the layers was examined. The relationship between the thickness of the spongelike nanostructured TiO2 film and its photocatalytic activity was investigated by the degradation of methyl orange solution. Results showed that the spongelike nanostructured TiO2 film had a high photocatalytic activity. The photocatalytic degradation rate of a methyl orange solution increased with the film thickness. The photocatalytic degradation rate by the spongelike nanostructured TiO2 film with a thickness of 2.2 μm was 6.4 times as large as that by the spongelike nanostructured TiO2 filmwith a thickness of 480 nm.

Optical waveguide (OWG) absorption spectroscopy makes use of an evanescent field to detect the polarized absorption spectra of sub-monomolecular adlayers. This technique is suitable for the investigation of adsorption kinetics at the solid/liquid interface of dyes, pigments, fluorescent molecules, quantum dots, metallic nanoparticles, and proteins with chromophores. In this work, a time-resolved optical waveguide spectrometer was constructed using a tungsten-halogen lamp, a prism-coupled thin-filmglass waveguide, and a charge-coupled device (CCD) spectral analyzer. The adsorption properties of rhodamine 6G(R6G) and methylene blue (MB) were investigated using this apparatus. By comparing the transverse electric (TE) and transverse magnetic (TM) polarized absorption spectra, the R6G molecules were found to adsorb onto the glass surface as monomers and dimers while MB adsorbed mostly as high-order aggregates. The average orientation angles of the adsorbed dye molecules were also estimated.

The resonant two-photon ionization (R2PI) spectrum of 1-naphthol (1NP) was studied from 305 to 322 nm using supersonic molecular beam technique. 1NP has two rotamers: cis and trans. The R2PI spectrum was used to characterize the S1←S0 transition of the trans species and its original band appeared at 317.8 nm (31456 cm-1). The vibrational bands of the trans species from the R2PI spectrum can be assigned to in-plane vibrational modes with a' symmetry. Ab initio and density functional theory (DFT) calculations indicate that the cis rotamer has higher energy than the trans rotamer by 439 cm-1 in the ground state but it has a lower exciting energy than the trans rotamer by 1216 cm-1 for the S1←S0 transition. These calculated results are in od agreement with the experimental trend where the difference between the cis and trans energies in the S0 state is 220 cm-1 and the difference between the cis and trans exciting energies is 274 cm-1. There are no spectral features from the cis rotamer in the R2PI spectrum and we attribute this to the efficient cooling conditions in the molecular beam, which leads to a very small cis rotamer population with the higher energy (220 cm-1).

The self-assembly behavior of non-aqueous zinc (II) tetraphenylporphyrin (ZnTPP) was studied in dry acetonitrile. A red shift in the absorption and fluorescence spectra implies that a part of ZnTPP molecules self-associate into J-aggregates in a head-to-head arrangement. The formation of ZnTPP J-aggregates is dependent on the solvents. The spectroscopic and excited state lifetime measurements indicate that the radioactive decay rate of the aggregates is two times faster than that of the monomer, which is indicative of superradiance from the aggregates. Optical microscopy of a ZnTPP microcrystal shows a rod-like molecular arrangement during crystal growth. An X-ray structural analysis and an illustration of crystal packing in ZnTPP(CH3CN) also show that one of the peripheral phenyl groups of a ZnTPP molecule interacts perpendicularly with the pyrrole ring of an adjacent porphyrin molecule. These π-π interactions are actually an edge-to-face C—H…π interaction. We, therefore, propose a structural model for the ZnTPP J-aggregates. The effects of the Zn—N coordination bond distance in a single crystal are discussed based on different packing arrangements.

Based on the B3LYP method of density functional theory, a stability comparison between the 10 isomers of isolobal (BCO)12 and (CH)12, which comprise three-membered, four-membered, five-membered, and six-membered rings, was undertaken. Ring strain analysis indicates that the three-membered ring can stabilize the boron carbonyl cage while the four-membered ring destabilizes it. For the hydrocarbon cage, the five-membered ring is most stable. Electronic difference density analysis reveals that the three-membered rings of the boron carbonyl cage have different electronic structures from those of the hydrocarbon cage. Therefore, they have different ring strains. Nucleus-independent chemical shifts (NICS) analysis indicates that σ-aromaticity can affect the stabilities of (BCO)12 and (CH)12 cages although this is not decisive.

The calculations were performed by using density functional theory (DFT), where the generalized gradient approximation (GGA) corrected exchange-correlation functional proposed by Perdew and Wang (PW91) was chosen together with the doubled numerical basis set plus polarization basis sets (DNP), using the Dmol3 implementation of the conductor like solvent model (COSMO), to investigate CO and H2 adsorption on Cu(111) surface in vacuumand liquid paraffin. It is found that both structural parameters and relative energies are very sensitive to the COSMO solvent model. According to the monitor bonding function of the Dmol3, CO and H2 adsorption on Cu(111) surface are both nondissociative adsorption when the Cu surface is adsorbed by CO and H2 in vacuum or liquid paraffin except H2 parallel adsorption in liquid paraffin which is dissociative adsorption. The results show that solvent effects can improve the stability of CO adsorption on Cu(111) surface and the extent of CO activation in liquid paraffin. H2 can be not parallel adsorption on Cu(111) surface in vacuum, but it is nearly vertical or vertical adsorption. When H2 is vertical adsorption on Cu(111) surface at top site, solvent effects can improve the stability of H2 adsorption on Cu(111) surface, there is no influence on H2 activation. When H2 is vertical adsorption on Cu(111) surface at bridge, fcc and hcp sites in liquid paraffin, the stability of H2 adsorption on the Cu(111) surface decreases compared with H2 adsorption in vacuum, however, the extent of H2 activation increases. As H2 is parallel adsorption on Cu(111) surface in liquid paraffin, H—H bond is  broken by solvent effects. One H atom adsorbs on Cu(111) at fcc site, and another H atomis at hcp site.

The interaction of water molecule and a ceria (111) surface was investigated using DFT+U (density functional theory with the inclusion of on-site Coulomb interaction by introducing Hubbard U parameter) method. The results showthat water molecules adsorb on the oxidized ceria (111) surface through a single H-bond configuration and they do not decompose. On a reduced ceria (111) surface, the water molecules adsorb through a non-H-bond configuration. Furthermore, water molecules prefer to dissociate and form a hydroxyl surface. The hydroxyl surface is much more stable than the physisorption state of H2 on the oxidized ceria (111) surface. In other words, reoxidation of the reduced ceria (111) surface through the dissociation of the hydroxyl surface and the generation of H2 molecules is an endothermic process. Therefore, there are mainly two adsorption states for water molecules on the reduced ceria (111) surface: i) chemisorption through a non-H-bond configuration and ii) dissociative adsorption with a hydroxyl surface. The hydroxyl surface may dissociate under certain conditions and reoxidize the reduced ceria (111) surface.

A simplified 9-layer slab model was created using periodic density functional theory calculation to predict the tendency of trace elements to under surface segregation. Using this approach, nine different trace element atoms (Fe, Si, Mg, Cu, Mn, Ga, In, Sn, and Pb) were substituted into the (100) plane in a pure aluminumfoil surface and the surface segregation energies were calculated. The results were in very od agreement with the available experimental data. There were various correlations between the segregation energy and the relaxed position on the surface of the substituted atom, the radius of the substitute atom and the experimental surface energy of the metal. A negative segregation energy indicated that the trace element atoms were able to segregate and move to the surface while a positive segregation energy implied a tendency to move into the bulk material. Trace element atoms segregated on the Al foil surface and led to many defects and dislocations which can increase initial pitting nucleation sites and enhance the density of pitting for Al foils.

The quantitative structure-activity relationship (QSAR) of undecyl imidazoline corrosion inhibitors for anti-corrosion behavior towards hydrogen sulfide and carbon dioxide was studied using density functional theory (DFT) and regression analysis methods. A stepwise regression analysis was used to determine the main independent factors that affected the activity of the compounds and a QSAR model was established. The stability and predictive ability of the model were examined by“leave-one-out”(LOO) cross-validation method. We found that the electron transfer parameter (△N), the electrostatic charge of non-hydrogen atoms in the imidazole ring (∑Qring) and the mean molecular polarizability (α) were the main independent factors that contributed to corrosion inhibition. The fitting correlation coefficient (R2) and the cross-validation coefficient (q2) values were 0.924 and 0.917, respectively. These values indicate that the model is of significant statistical quality and has an excellent predictive ability for corrosion inhibitors. Based on this established model, new molecules with high anti-corrosion properties for hydrogen sulfide and carbon dioxide were theoretically designed. This model may be used as a theoretical reference for the design of new corrosion inhibitors.

The concentration of point defects and the relative activity of Al in NiAl alloys at 1273 K were calculated using the Monte Carlo method with the grand canonical ensemble (GCMC). The results were compared to experimental data and theoretical results obtained by the defect correlation model (DCM). When the proportion of Ni atoms is more than 0.475, the lattice model describes the behavior of NiAl alloys well. With a proportion of Ni atoms of less than 0.475 the parameters must be modified because the concentration of vacancies is more than 0.05. The GCMC method simulates the thermodynamic properties of the lattice model well. DCM is an accurate theoretical method but does not describe the thermal excitation of Al vacancies in rich Ni alloys or the correlation of Ni vacancies in rich Al alloys well.

Molecular dynamics simulations were carried out to study the distribution and movement of bubbles in nanochannels with different wettabilities when the fluids were driven by mass force. A method for calculating the velocity of a bubble in a nanochannel was presented. Results reveal that bubbles are present in the middle of nanochannels with hydrophilic surfaces and their velocities are close to but lower than the flow velocity in the middle of the nanochannel. At higher potential energies, the bubbles are larger because the surface absorbs more particles. Otherwise, the bubbles would be smaller. Two bubbles are symmetrical on both surfaces of the nanochannel when their surfaces are superhydrophobic and their velocities are close to but larger than the flow velocity at the edge of the nanochannel. The fluid flow speeds up as the interaction decreases between fluid molecules and wall particles while the slip velocity gradually changes fromnegative to positive.

The hydrolysis of a potential antitumor Ru(III) complex trans-[RuIIICl4(2-NH2-5-Me-STz)2] (1) was investigated using density functional theory (DFT) combined with the conductor-like polarizable calculation model (CPCM). Full geometry optimizations and frequency calculations in vacuo for each related equilibrium geometry were carried out at the UB3LYP/(LanL2DZ+6-31G(d)) level. Single-point energies were calculated in the gas phase and in solution at the UB3LYP/(LanL2DZ(f)+6-311++G(3df,2dp) level on the optimized structures. The structural characteristics and detailed energy profiles for the hydrolysis processes of this complex were obtained. For the first hydrolysis step, complex 1 has an activation energy of 92.9 kJ·mol-1 in solution and this is similar to that of the reported Ru(III) complex trans-[RuIIICl4(2-NH2-Tz)2](2) (96.3 kJ·mol-1) and is in od agreement with experimental results. For the second hydrolysis step, the formation of cis-diaqua products is found to be thermodynamically preferred over the trans isomers. Similar to the hydrolysis action mechanismof cisplatin, a“cis effect”is present wherein the cis-diaqua products prefer binding to pertinent biomolecular targets. Therefore, cis-diaqua products can be expected to be important precursors for biological actions. These theoretical results should help in understanding the action mechanism of these potential Ru(III) drugs with pertinent biomolecular targets.

Palladium(II) complexes coordinated to large planar amine ligands represent a lead structure of considerable interest in current antitumor drug design. However, the question is whether these complexes can bind to DNA bases affording bifunctional adducts for great steric hindrance provided by the bulky ligands. We studied the interaction of the palladium(II) complex, PdCl2L2, where L was 2-hydroxypydridine, with DNA bases using density functional theory and combining with isoelectric focusing polarized continuum (IEF-PCM) solvation model. Activation free energies for the complex monofunctional and bifunctional binding to DNA bases were lower than those for platinum-based antitumor agents. All reactions under study were exothermic in aqueous solution. The results indicate that the large planar amine ligands in the palladium complexes do not hinder formation of bifunctional adducts with DNA bases, and the rates for monofunctional and bifunctional binding to DNA bases to be larger than those of platinum-based agents.

The mechanism of how protein amino acid sequences determine protein structure is a core issue in biology. The protein fold type reflects the topological pattern of the structure's core. Fold recognition is an important method in protein sequence-structure research. This article focuses on the 36 fold types that are not incorporated into the unified hidden Markov model (HMM) model but that account for 41.8% of α, β, and α/β protein's in the Astral 1.65 sequence database. The training set contains samples that have less than 25% sequence identity with each other. We applied the hierarchical clustering method according to root mean square deviation (RMSD) and fold subgroups were generated. A profile-HMM based on a multiple structural alignment al rithm (MUSTANG) structure alignment was then built for each subgroup. After testing 9505 proteins with less than 95% sequence identity from the Astral 1.65 database, the average sensitivity, specificity and Matthew's correlation coefficient (MCC) of the 36 fold types were found to be 90%, 99% and 0.95, respectively. These results show that classification modeling according to RMSD is able to achieve precise fold recognition while a unified HMM cannot be built because there are too many elements in the training set. We have developed a new method and novel ideas to enable profile-HMMprotein fold recognition and have laid the foundation for further research.

A stepwise seed-mediated growth approach is practiced to synthesize monodispersing Au particles in diameters of 3.2-14.0 nm using poly(vinylpyrrolidone) (PVP) and D-ascorbic acid as the capping agent and reductant, respectively. The starting Au seeds are in diameters of (1.9±0.4) nm and are obtained by reduction of aqueous HAuCl4 with NaBH4 in the presence of PVP. By control of the ratio of seeds to metal precursor (HAuCl4), nearly dispersing Au particles with average diameters of 3.2, 4.7, 6.3, 8.0, 10.3, and 14.0 nm are obtained in sequential growth steps without the need of using alternative reductant and capping agent. Key factors affecting the size distribution or monodispersity of Au particles are discussed on the basis of LaMer growth model. The use of higher seeds-to-HAuCl4 ratios in coupling with slow ascorbic acid addition is crucial for the control of monodispersity of product Au nanoparticles. Fast ascorbic acid addition would lead to secondary nucleation which results in Au particles with broadly dispersed sizes.

Aluminum borate (Al4B2O9) nanorods were synthesized by the sol-gel method using aluminum tri-sec-butoxide (ATSB) and boric acid (H3BO3) as reactants as well as glucose as the template. The length and diameter of the nanorods were controlled by adjusting the molar ratio of ATSB/H3BO3. The diameters of the nanorods were in the range of 15-45 nmand the lengths were in the range of 100-300 nm. The structures and morphologies of the synthesized samples were investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). A self-catalytic growth mechanism for these Al4B2O9 nanorods is proposed according to the characterization results. In aqueous solutions, complex network structures are formed after glucose and boric acid react. The aluminum is well dispersed in the network. The nanorods crystal growth occurs along the (100) direction during the calcination at 750 ℃.

Highly ordered ZnS nanobundles were prepared using SBA-15 as a template and zinc ethyl xanthate as a single precursor. The nanobundles were characterized by transmission electron microscopy (TEM), thermal gravimetric-differential thermal analysis (TG-DTA), X-ray diffraction (XRD), N2 adsorption-desorption, ultraviolet-visible (UV-Vis) spectroscopy, fluorescence spectroscopy, and scanning electron microscopy (SEM). Results showed that ZnS nanobundles possessed a highly ordered hexa nal mesostructure and fiber-like morphology, analo us to the mother template. One of the ZnS nanobundles was aligned by an alternative current (AC) electric field assembly and the rectification performance for one of the ZnS nanobundles was characterized by a semiconductor characteristic measurement system. Results demonstrated that under UV illumination, the current-voltage (I-V) characteristics of ZnS nanobundles could be changed significantly and a ZnS nanobundle photoelectric switching effect was observed. The mechanism of the rectifying behavior and the photoelectric switching effect of the ZnS nanobundles are discussed.

In situ rough structures on an aluminum alloy were formed by anodic oxidation method. After siloxane self-assembly on the rough structures, super-hydrophobic and self-cleaning films were fabricated. The static contact angle of the super-hydrophobic surface with a water drop was 157.5°±2.0° at its maximum and the contact angle hysteresis was less than 3°. The influence of anodic oxidation current density, the water content of the siloxane solution, and self-assembly time on filmformation were studied by Fourier transforminfrared (FT-IR) spectroscopy, field emission scanning electron microscopy (FE-SEM), energy dispersive spectroscopy (EDS), atomic force microscopy (AFM) and contact angle measurements. Optimum parameters to fabricate the super-hydrophobic surface were obtained. FE-SEM and AFM results indicated that microstructures were obtained by anodic oxidation and nanostructures were obtained by the disorder of self-assembly film. Stable super-hydrophobic surfaces were produced by the cooperation of micro/nano-structures and the low surface free energy of the siloxane films. The electrochemical measurement (potentiodynamic polarization) indicated that the anti-corrosion property of the aluminumalloy was greatly improved by the in situ super-hydrophobic film.

Microcapsules containing n-octadecane were synthesized using a methyl methacrylate/methacrylic acid co-polymeric shell with 1,4-butylene glycol diacrylate (BDDA) as a cross-linking agent. The surface morphologies, thermal physical properties, and thermal stabilities of the microencapsulated n-octadecane(MC18) were investigated by scanning electronic microscopy, differential scanning calorimetry, and thermogravimetric analysis, respectively. Experimental results showed that by increasing the mass ratio of monomer/core or the monomer concentration, the surfaces become more compact and the shell thickness increase. The thermal stability of MC18 can be improved by adding a cross-linking agent and the surface becomes much more compact and smoother by increasing the feed of the cross-linking agent BDDA. The thermal resistance temperature of MC18 improves obviously. As the mass ratio of monomer/core increases, the enthalpy of MC18 decreases and the encapsulation rate is lower.

The open system pyrolysis characteristics of 7 low rank coals and the evolution kinetics of H2 and its relation to the first coalification jump were determined using a thermogravimetric analyzer coupled to a quadrupole mass spectrometer (TG/MS). Results showed that both the coal pyrolysis characteristics and the evolution kinetics of H2 are strongly related to the first coalification jump, which is demonstrated by three aspects: the weight loss rate indicates an abrupt change at Cdaf=80%(R0max =0.60%) (Cdaf is carbon content (mass fraction) of sample in dry-ash-free basis, R0max is the maximum reflectance of vitrinite in coal); the characteristic temperatures and kinetic parameters of H2 exhibit a minimumvalue at Cdaf=80% (R0max =0.60%); the total yield of hydrogen had a maximum value at Cdaf=80% (R0max=0.60%) and this is consistent with the initial point of the first coalification jump. These aspects indicate that the derived parameters can reveal the first coalification jump. Combined with the structural characterization of the coals by FTIR, a mechanismthat explains the results was determined using the following three factors: (1) the evolution characteristics of aliphatic oxygen-containing functional groups; (2) the retrogressive reaction of soluble organic matter and (3) the "polarization" of organic matter.