Metal nanostructures have unique properties that differ from their bulk structures. Among the various silver nanostructures, silver nanoplates have attracted considerable attention because of their shape-dependent optical properties, which have many applications in fields, such as ionic sensing, coloration, surface enhanced Raman spectroscopy (SERS), surface-enhanced fluoroscopy, and biomedicine. We began with the synthesis methods of silver nanoplates, and then gave a brief overview of the research advances of silver nanoplates, including the synthesis methods of silver nanoplates and the influence of experimental conditions, such as illumination, surfactant, and reducing agent, on the morphologies of the products. Then, we summarized the shape-dependent optical property and some important growth mechanisms of silver nanoplates. Finally, we introduced some potential applications of silver nanoplates, followed by summary and outlook for the research in the field.

Janus particles have different or asymmetric hemispheres both in structure and chemical properties. These particles have attracted increasing attention because of their unique characteristics and potential in applications as drug carriers, electronic components, and stabilizers for emulsions. Controlled fabrication of organized aggregates using these Janus particles as novel building blocks is becoming well concerned. Several assembly strategies, including bulk, interfacial and environmental modulated organization, have been developed based on the amphiphilic modification and functionality of Janus particles. This review summarizes recent progress on the preparation, modification, and assembly techniques for Janus particles. Some novel methods, including one-step synthesis, self-assembly of polymers, and seed directed growth, are discussed in detail and compared. Trends for designing new functional Janus particles and their potential applications are identified.

The detailed chemical kinetic mechanism for high-temperature combustion of n-dodecane was systematically reduced via integrated mechanism reduction methods. The skeletal mechanism, including 59 species and 222 elementary reactions, was derived using the directed relation graph method (DRG) combined with a method based on computational singular perturbation (CSP) importance index from a detailed mechanism consisting of 1279 species and 5056 elementary reactions. The skeletal mechanism was further reduced through time-scale analysis. The CSP method was employed for the selection of quasi steady state (QSS) species, and ten species were chosen as QSS species. Finally, based on the quasi steady state approximation method, a 49-species reduced mechanism was derived. Both the skeletal mechanism and the 49-species reduced mechanism reproduced the ignition delay time, extinction, and species profiles of the detailed mechanism over a wide range of simulation conditions.

Ultrafast internal conversion dynamics of 2-chloropyridine were studied by femtosecond time-resolved photoelectron imaging spectroscopy coupled with time-resolved mass spectroscopy. The ultrafast internal conversion from the second excited state (S₂) to the first excited state (S₁) via an adjacent conical intersection within (162±5) fs was clearly observed from the time-dependence of the photoelectron spectra. The subsequent deactivations involved the coupling of S₂/S₀ (the ground state) and S₁/S₀ conical intersections, which occurred on a timescale of about (5.5±0.3) ps, and led to the internal conversion to the ground state from the S₂ and S₁ states.

Three Cu(II/I) coordination polymers/supramolecules were obtained by means of hydrothermal synthesis: (1) [K₂Cu₂(ox)(btec)(MeOH)₂]_n, (2) {[Cu(pdc)(H₂O)₂]?H₂O}_n, and (3) [Cu(cyan)(phen)]?H₂O (where H₂ox is oxalic acid, H4btec is 1,2,4,5-benzenetetracarboxylic acid, MeOH is methanol, H₂pdc is pyridine-2, 5-dicarboxylic acid, phen is 1,10-phenanthroline, and Hcyan is cyanuric acid). These compounds were characterized by single crystal X-ray diffraction, surface photovoltage spectroscopy (SPS), solid phase ultraviolet-visible spectroscopy (UV-Vis), Fourier transform infrared (FTIR) spectroscopy, and elemental analysis. Results indicated that (1) is a three-dimensional (3D) coordination polymer while (2) is a twodimensional (2D) coordination polymer connected into a 3D network through hydrogen bonding. For both (1) and (2), the center metal is a Cu(II) cation. Compound (3) is a Cu(I) mononuclear complex which forms a 2D supramolecule via hydrogen bonding and π-π interactions. The SPS data for these three complexes exhibited photovoltage responses in the range of approximately 300 to 800 nm, indicating that all three possess some capacity for photoelectric conversion. The effects of composition, structure, dimensionality, ligands, valence states, and coordination environment of the central metal ions on the SPS results were investigated and discussed, as was the interrelationship between SPS and UV-Vis spectra.

The microstructure and properties of 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM] [BF₄])/methanol mixtures with different amount-of-substance fractions for methanol (0.1-0.9) were studied by molecular dynamics (MD) simulations at 298.15 K and 0.1 MPa. The densities, radial distribution functions, coordination numbers, self-diffusion coefficients, viscosities, and conductivities of the systems were obtained. The simulated densities agreed with experimental values. As the methanol amount-ofsubstance fraction increased, the radial distribution functions of different components in the mixture showed regular changes, the interaction between the anion and cation and the viscosity decreased, and the conductivity and the self-diffusion coefficients increased. The spatial distribution functions obtained from the MD simulations were visualized to depict the microscopic structures of different components in the system.

The solubility of CO₂ in aqueous Na₂Cr₂O₇ solutions of different concentrations (0, 0.361, 0.650, and 0.901 mol·kg^-1) was measured in a stirred vapor-liquid high-pressure equilibrium cell using the static method at temperatures and pressures in the ranges of 313.2 to 333.2 K and 0.1 to 1.9 MPa, respectively. The results indicated that the phenomenon of CO₂ dissolved in aqueous Na₂Cr₂O₇ could be interpreted according to a “salting-out effect”. Furthermore, our solubility data for CO₂ in aqueous Na₂Cr₂O₇ was in agreement with Henry's law, and the Henry constant appeared to be a function of temperature, pressure, and the concentration of Na₂Cr₂O₇. Two thermodynamic models were applied to correlate the experimental data, including the modified Setschenow and Peng-Robinson-Pitzer equations, and the averaged relative deviations were found to be 4.24% and 3.32%, respectively.

The asymmetrical, double-cage-shaped, single molecular solvated electron compounds e^-@C₂₄F₂₂(NH)₂C₂₀F₁₈ (1, 2, and 3) were investigated based on density functional theory (DFT). This work revealed a novel species of electromer consisting of asymmetrical inter-cage electron-transfer isomers. These inter-cage electron-transfer isomers belong to a new form of Robin-Day class II-III molecules. 1 and 3 are Robin-Day class II, with the excess electron inside the C₂₄F₂₂ and C₂₀F₁₈ cages respectively, while 2 is class III with the excess electron inside both cages. These electromers were found to exhibit significantly different dipole moments. The application of external electric fields of -0.0004 or -0.0008 a.u. in the y-axis direction of 1 resulted in either partial or whole transfer of the excess electron from C₂₄F₂₂ to C₂₀F₁₈, allowing conversion from 1 to 2 or 3. An E_c value of 0.0004 a.u. was determined, indicating that the excess electron can wholly transfer from the C₂₀F₁₈ cage to C₂₄F₂₂, resulting in conversion from 3 to 1 without ing through 2.

The results of density functional theory calculations are known to contain inherent numerical errors caused by various intrinsic approximations. In this paper, O3LYP/6-311+G(3df,2p)//O3LYP/6-31G(d) calculations were used to derive the heats of formation (Δ_fH_calc^Θ) of 220 small to medium-sized organic molecules, followed by the application of artificial neural network (ANN) and multiple linear regression (MLR) analyses to correct the values. The physical descriptors chosen were Δ_fH_calc^Θ and zero point energy as well as the total quantities of atoms, hydrogen atoms, 2-center bonds, 2-center antibonds, 1-center valence lone pairs and 1-center core pairs. The ANN and MLR systems were initially constructed using a 180 training set. The trained ANN and MLR systems were subsequently used to predict values of Δ_fH_calc^Θ for a 40 individual testing set. The results demonstrated that the root mean square (RMS) deviations between the calculated and experimental Δ_fH^Θ values in the training set were reduced from 24.7 to 11.8 and 13.0 kJ·mol^-1 after ANN and MLR corrections, respectively. For the individual testing set, the deviations (RMSD) were reduced from 21.3 to 10.4 and 12.1 kJ·mol^-1, respectively. Based on these results, it can be concluded that ANN exhibits superior fitting and predictive abilities compared with MLR.

Based on the expression for the electron occupation probability of the excited state, and the empirical formula of the Franck-Condon factor, theoretical investigations of the effects of excited state vibrational coherence on photo-induced electron transfer rates of a nanocrystalline TiO₂ semiconductor were carried out. The calculations were performed at different values of reorganization energy, various energetic positions for the injecting level and several initial vibrational wave packets, using a single vibrational spacing mode of 0.2 eV and a conductor bandwidth of 1.4 eV. Comparing the results to the published literature confirmed that the empirical formula should be rationalized with modified parameters of A=16, B=0.4735, and C=0.1. This work will provide a theoretical basis and guidance for future experimental work concerning photo-induced electron transfer rates as well as research into applications of dyesensitized solar cells.

Ladder-type π-conjugated molecules with fully ring-fused structures have fascinating optoelectronic properties because the flattened π-conjugated framework can eliminate conformational disorder and effectively enhance π-conjugation. Their optoelectronic properties can be modified by incorporating main group elements into the ladder skeleton. Heteroatom-bridges not only stiffen the skeleton but also contribute to the electronic structure through orbital interaction between the main group elements and the π-conjugated skeleton. Herein, the structural, electronic, and optical properties of bisand tetrakis-bridged (C, Si or P-bridged) stilbene derivatives were investigated by density functional theory (DFT) and time-dependent DFT (TDDFT) to provide theoretical understanding and predictions for these compounds. The electronic structures of these π-conjugated skeletons could be tuned by the incorporated elements. Compared with bis-bridged analogs, tetrakis-bridged derivatives exhibited substantial red shifts in the absorption and shorter radiative lifetimes because of extended π-conjugation. In addition, the energy barrier for the injection and transport rates of the holes and electrons was evaluated using ionization potentials, electronic affinities, and reorganization energies (λ). Compared to bis-bridged analogs, tetrakis-bridged derivatives exhibit higher accepting abilities for both holes and electrons.

The thermal decomposition mechanisms of condensed phase β-HMX at various densities (ρ= 1.89, 2.11, 2.22, 2.46, 2.80, 3.20 g·cm^-3) and at 2500 K were studied using ReaxFF reactive molecular dynamics simulations. The effects of pressure on the initial and secondary reaction rates, the main differences in the initial decomposition mechanisms between highly compressed and less compressed systems, as well as the reasons for these variations were analyzed. It was determined that the initial decomposition mechanisms of HMX were dependent on pressure (or density). At low densities (ρ<2.80 g· cm^-3), intramolecular reactions are dominant, these being N－NO₂ bond dissociation, HONO elimination, and concerted ring fission by C－N bond scission. At high densities (ρ ≥2.80 g·cm^-3), intramolecular reactions are well restrained, whereas intermolecular reactions are promoted, leading to the formation of small molecules, such as O₂ and HO, and large molecular clusters. These changes in the initial decomposition mechanisms lead to different kinetic and energetic behaviors, as well as variations in the distribution of products. These results obtained through this work are significant in that they assist in understanding the chemical reactions involved in the initiation, reaction development, and detonation of energetic materials under extreme conditions.

In the present study, a coaxial probe was used for online electrochemistry/electrospray mass spectrometry (EC/ES-MS). The probe can be constructed quickly using readily available materials at low cost. A wireless potentiostat floating at the electrospray high voltage was used to control the probe in a two-electrode configuration. Using an acetonitrile solution containing diphenylanthracene or triethylamine, we examined the performances of the probe, including the accuracy of potential control, the conversion efficiency, the response time, and the tolerance to fouling. A silver(I) salt solution (10 mmol·L^-1) in acetonitrile was used as the electrolyte and depolarizer. This decreased the solution resistance of the probe to approximately 250 Ω and enabled precise potential control during online operations. od correspondence was observed between the hydrodynamic and cyclic voltammograms of diphenylanthracene. At 3.6 μL·min^-1, the response time of the probe was as low as 5 s and the conversion efficiency for triethylamine was 77%. Using the coaxial probe, we investigated the electrochemical derivatization of anthracene with dodecylamine. As a non-polar compound, anthracene usually cannot be detected by ES-MS. However, with the EC/ES-MS, the anthracene was first oxidized electrochemically, and then derivatized online by reactions with dodecylamine. The derivatization produced polar compounds that appeared in the ES-MS in high abundance. The products were identified and the reaction mechanism was elucidated. The results provide insight into the complex electrochemical behavior of anthracene.

The effects of metal (platinum, nickel, stainless steel (SS), copper and aluminum) and carbon paper (carbon fiber, graphite foil and carbon cloth) current collectors on the anodic stability and magnesium deposition-dissolution of the electrolytes (Mg(AlCl₂BuEt)₂/THF and (PhMgCl)₂-AlCl₃/THF) for rechargeable magnesium batteries were studied by cyclic voltammogram and constant current deposition-dissolution measurements. Nickel, stainless steel, copper and aluminum current collectors occur corrosion upon charging process. Nickel or stainless steel exhibits a higher stability, which can be used as the current collector for the cathode materials with a charging voltage under 2.1V (vs Mg/Mg²⁺). While copper is suitable for the cathode with a charging voltage under 1.8V (vs Mg/Mg²⁺). Furthermore, carbon paper current collectors have a higher anodic stability than metals. Carbon cloth is appropriate for the cathode materials with a charging voltage under 2.25V (vs Mg/Mg²⁺) in Mg(AlCl₂BuEt)₂/THF and 2.95V (vs Mg/Mg²⁺) in (PhMgCl)₂-AlCl₃/THF.

Nanoparticles of TiO₂ with surface modification by In doping were prepared using a sol-gel technique. These materials had the general formula TiO₂-Inx%, where x represents the mole percent of In3+ ions in the combined In³⁺ and Ti⁴⁺ metal ion content. N719/TiO₂/FTO (fluorine doped tin oxide) and N719/ TiO₂-Inx%/FTO film electrodes were prepared, using N719 dye as a sensitizing agent. These thin film electrodes were incorporated into solar cells composed of 0.5 mol·L^-1 LiI, 0.05 mol·L^-1 I₂, methoxypropionitrile (MPN) and Pt. It was determined that the photoelectric conversion efficiencies of the N719/TiO₂-Inx%/FTO film electrodes were higher than that of N719/TiO₂/FTO. In particular, the conversion efficiency of N719/TiO₂-In0.1%/FTO was 20% greater than that of N719/TiO₂/FTO. The band structure and In³⁺ ion content of TiO₂-Inx% samples were analyzed using X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and optical diffuse-reflection spectroscopy (DRS), as well as by examination of photoluminescence (PL) and surface photocurrent action spectra. The photo-induced charge transfer processes of the N719/TiO₂-Inx%/FTO film electrodes were also elucidated using surface photocurrent action spectra. The results showed that O-In-Cl_n (where n=1 or 2) species were formed at the TiO₂ surface, with surface state energy levels 0.3 eV below the conduction band of TiO₂. The surface state energy levels of these species effectively inhibit the recombination of photo-generated carriers during the photocurrent generation process, and also serve to increase the anodic photocurrent and significantly improve the photoelectric conversion efficiency of N719/TiO₂-Inx%/FTO thin film electrodes. This work also discusses the interfacial light-induced charge transfer mechanisms in these materials.

A novel room temperature organosilicon ionic liquid (SiN1IL) was synthesized and its chemical structure and electrochemical window were characterized. The ionic conductivity of SiN1IL/propylene carbonate (PC)/acetonitrile (AN) solution was 19.6 mS·cm^-1, comparable with the commercial electrolytes currently used in supercapacitors. The electrochemical performance of the cells using activated carbon as electrodes and SiN1IL-based formula with PC/AN as electrolytes was systematically evaluated. SiN1IL/PC electrolyte exhibited superior rate capability and lower impedance compared to a conventional electrolyte (tetraethylammonium tetrafluoroborate (Et₄NBF₄)/PC). Upon applying a working voltage of 2.7 V, the SiN1IL/PC cell had a specific capacitance of 108 F·g^-1 at a current density of 1000 mA·g^-1.

In recent years, attention has been focused on adjustment and control of the nanostructures of porous anodic alumina (PAA) and porous anodic TiO₂ nanotubes (PATNT). Because the formation mechanism of PAA and PATNT is still unclear, it is difficult to adjust the nanostructures of PAA and PATNT. To validate the novel viewpoint of the nanopore resulting from an oxygen bubble mold, an innovative chemical approach was used to adjust the PAA nanostructures. One successful approach is to use a reducer to absorb the oxygen bubbles in the nanopores. A novel anodic alumina film was obtained in a mixed solution of the reducer and oxalic acid. The influence of the reducer on the PAA nanostructures which formed in H₃PO₄ solution was investigated in detail. The experimental results showed that the regularity and the diameters of the nanopores in the PAA decreased as the reducer content increased. The differences in the voltage-time curves between electrolytes with and without the reducer were analyzed quantitatively. The results showed that the conductivity of the anodic oxide film that formed in the electrolyte with the reducer was better than that in the electrolyte without the reducer. When aluminum anodizes in a sealed case, oxygen bubbles are easily absorbed by the reducer, the oxygen bubble mold effect disappears, and a compact alumina film is obtained. Overall, these results clearly demonstrate that nanopores result from the oxygen bubble mold effect.

The effect of urea on microbiologically induced corrosion (MIC) of carbon steel in soil was investigated using weight-loss measurement, electrochemical polarization, and electrochemical impedance spectroscopy (EIS). Urea tends to accelerate corrosion of carbon steel in inoculated soils and inhibit corrosion in sterile soils. In inoculated soils, FeS₂ was detected in corrosion products because of the presence of sulfate-reducing bacteria (SRB). The EIS results showed that the process was controlled by concentration polarization in the later stages.

The effects of gel electrolyte polymer matrix structure and composition on the photovoltaic properties of quasi-solid state dye-sensitized solar cells (DSSCs) were investigated using two series of copolymers, poly(hydroxy ethyl methacrylate-N-vinyl) pyrrolidone P(HEMA-NVP) and poly(methyl methacrylate- N-vinyl pyrrolidone) P(MMA-NVP), by electrochemical impedance spectroscopy (EIS). P(HEMA-NVP) copolymers with various crosslinking agent and N-vinyl pyrrolidone (NVP) contents, as well as P(MMA-NVP) copolymers with various NVP content, absorbed liquid electrolyte to form gel electrolytes HGelI, HGelII, and MGel, respectively. It was found that with increasing copolymer P(HEMA-NVP) crosslinking agent content, from 0.1 to 0.6% (w), the power conversion efficiency (η) of DSSCs based on HGelI initially increased and then decreased. A maximum conversion efficiency of 5.54% at 100 mW·cm^-2 was observed when crosslinker content was 0.4% (w). Meanwhile, we compared the parameters of DSSCs based on HGelII with those of DSSCs based on MGel. The conversion efficiencies of the former, which contained hydroxy groups, were all higher than those of the latter, while the open circuit voltages (V_oc) of the latter were larger than those of the former. DSSCs assembled with HGelII with a HEMA content of 60% exhibited the highest conversion efficiency, at 100 mW·cm-2. Electrochemical impedance spectroscopy (EIS) investigations showed that copolymer crosslinking structure affected the internal resistance and ionic conductivity of the resulting DSSCs, while addition of hydroxy groups decreased the interfacial resistance. Thus, the photovoltaic performance of DSSCs can be improved by tuning the crosslinking structure and the hydroxy content of the copolymer.

A series of materials consisting of ZnO/In₂O₃ composite hollow spheres were successfully prepared by a two-step process involving D-glucose-assisted hydrothermal and annealing treatments. X-ray diffraction (XRD) patterns suggested that ZnO semiconductors formed in these materials were amorphous, the annealing temperatures were lower than 500 ℃, however, they converted to a wurtzite structure with higher annealing temperatures. Examination by scanning electron microscopy (SEM) and transmission electron microscopy (TEM) confirmed the hollow sphere morphology of these materials. In addition, the ZnO and In₂O₃ nanoparticles within the spheres were found to interact closely. The photoelectrocatalytic properties of these materials with regard to glucose decomposition were investigated by depositing samples onto indium tin oxide (ITO) glass to fabricate thin-film photoelectrodes. The highest photo-induced degradation current density was observed with the film annealed at 700 ℃. Photoluminescence (PL) spectra clearly showed quenching of the luminescence intensity of these ZnO/ In₂O₃ composite hollow spheres. The p-n junction at the interface between the ZnO and In₂O₃ nanoparticles evidently reduced the recombination of photogenerated electron and holes, enhancing electron transfer to the surface of the photoelectrode.

Temperature-responsive P(MEO₂MA-co-OEGMA) copolymers of 2-(2-methoxyethoxy) ethyl methacrylate (MEO₂MA) and oli (ethylene glycol) methacrylate (OEGMA) were synthesized via atom transfer radical polymerization (ATRP) in ethanol using CuCl/2,2'-bipyridyl (bpy) as the catalyst system and ethyl-2-bromopropionate (EBP) as an initiator. The synthesized copolymers were characterized by proton nuclear magnetic resonance spectroscopy (1H NMR) and gel permeation chromatography (GPC). Copolymer temperature sensitivities in aqueous solution were investigated by measurements of optical transmittance and viscosity as well as laser particle size analysis. The effects of various parameters on the phase transition temperatures of aqueous copolymer solutions were examined, including OEGMA content, solution concentration, and the concentrations and species of added salts. Results showed that the copolymers demonstrated temperature sensitivity; the lowest critical solution temperature (LCST) increased both with increasing OEGMA content and decreasing solution concentration. Copolymer LCST values could also be controlled by adjusting the mole fractions of MEO₂MA and OEGMA. It was additionally observed that LCST values decreased as the salt concentration and anion valence increased. The addition of acid or base also affected the LCST of the copolymer solutions; addition of HCl decreased the LCST while addition of NaOH resulted in an increase.

The effect of different pH values on Mo-Bi-Fe-Co-Mn multiphasic oxide catalysts prepared via co-precipitation methods was studied. In addition, selective oxidation of isobutylene to methacrolein (MAL) reaction was evaluated. The structures and crystal phases of the catalysts were characterized by X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, X-ray photoelectron spectroscopy (XPS), N₂ adsorption-desorption, and temperature-programmed reduction of H₂ (H₂-TPR). The characterization results showed that the structures and properties depended on the pH during preparation. The amount of the special crystalline phase MX on the catalysts increased with increasing pH value during the preparation process. When the precipitation pH value was 7, the crystalline phase MX reached maximum levels on the corresponding sample. The conversion of isobutene and selectivity for methacrolein were 99.9% and 95.6%, respectively. When increasing the precipitation pH, the MX content decreased, and the conversion of isobutene and selectivity for methacrolein decreased. The results revealed that synergistic effects or cooperation between multiphasic oxides and the special phase MX might be important for improving catalytic performance.

A series of NiO/SBA-15 (w_NiO=20%) catalysts were prepared by impregnating SBA-15 with an aqueous solution of nickel nitrate followed by calcining under three different atmospheres. The resulting materials were studied with regard to the oxidative dehydrogenation of propane (ODHP) to propylene. Compared to the catalysts calcined under either static or moving air, the NiO/SBA-15-NO catalyst calcined under flowing 1%NO/He (V_NO/V_He=1:99) atmosphere demonstrated greater activity for this reaction at low temperature. Propylene yield of ~13% with propane conversion of ~29% was obtained at 350 ℃ and the propylene selectivity remained at about 45% even when the reaction temperature was raised to 450 ℃. X-ray diffraction (XRD), transmission electron microscopy (TEM), H₂-temperature program reduction (H₂-TPR), and O₂-temperature program desorption (O₂-TPD) characterizations were used to investigate the intrinsic differences between these NiO/SBA-15 catalysts. It was found that NiO species in the catalyst calcined under 1%NO/He atmosphere were highly dispersed inside the mesopores of SBA-15. With the increasing of NiO dispersion on the support, the quantity of NiO species with a reduction temperature above 450 ℃ increased significantly. In addition, the density of O-species on the catalyst calcined under 1%NO/He was much higher than that in the case of the other two samples. These factors are responsible for the superior performance of the NiO/SBA-15-NO catalyst for the ODHP reaction over the temperature range 350 to 450 ℃.

(NH₄)₂SiF₆-modified nanosized HZSM-5 zeolite was prepared and investigated as a catalyst formethanol to propylene conversion. The effects of this modification on the framework, textural propertiesand acidity of both the parent and the modified HZSM-5 zeolite were investigated by powder X-raydiffraction (XRD), ²⁷Al magic angle spinning nuclear magnetic resonance (²⁷Al MAS NMR), X-rayfluorescence (XRF), X-ray photoelectron spectroscopy (XPS), N₂ adsorption, transmission electronmicroscopy (TEM), temperature-programmed desorption of ammonia (NH₃-TPD), and infraredspectroscopy of adsorbed pyridine (Py-IR). The catalytic performance of these materials on the methanolto propylene (MTP) conversion process was tested under operating conditions of T=450℃, p=0.1 MPa(p_MeOH=50 KPa) and WHSV=1 h^-1. The results showed that surface aluminum on the nanosized ZSM-5zeolite could be selectively removed by the (NH₄)₂SiF₆ solution and that the number of acidic sites on theHZSM-5 zeolite gradually decreased with increasing (NH₄)₂SiF₆ concentration. Moreover, after modification with an optimally concentrated (NH₄)₂SiF₆ solution, an obvious increase in specific surface area as well asmesopore volume was observed for the nanosized HZSM-5 with a resulting dramatic improvement in thecatalytic performance of this material for the MTP reaction. Both the propylene selectivity and propylene/ethylene (P/E) mass ratio resulting from use of the modified HZSM-5 increased significantly to 45.1% and8.0, as compared to results of 28.8% and 2.6 obtained with the original material. In addition, the catalyticlifespan of the modified zeolite was double that of the original.

Aluminum doped zinc oxide (ZAO) nanocrystals approximately 20 nm in diameter and with od dispersity and crystallinity were efficiently synthesized through a synergistic combination of ultrasonic and hydrothermal methods. The morphologies, structures, and optical properties of these nanocrystals, as well as the thermochemistry of the precursor, were determined using transmission electron microscopy (TEM), powder X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, ultraviolet-visible (UV-Vis) spectroscopy, and thermogravimetric-differential thermal analysis (TG-DTA). ZAO nanocrystals were investigated with regard to the photocatalysis of rhodamine B (RhB) in solution, including studies of degradation rates and catalysis mechanism. It was found that both the particle size and crystallinity of the material can be controlled through the ultrasonic/hydrothermal synergetic effect. The main absorption peak of the product in a typical UV-Vis spectrum appeared at ~369 nm and its energy band gap was determined to be 3.36 eV. The ZAO produced by this method exhibits enhanced photocatalytic activity; compared to catalysis by materials produced solely by ultrasonic or hydrothermal routes, the degradation time of an RhB solution is reduced by 77.8%. In addition, it was found that this ZAO photocatalyst may be recycled and used more than once.

Core-shell poly(methyl methacrylate)-bovine serum albumin (PMMA-BSA) nanoparticles with PMMA cores and BSA shells were prepared via a copper ion-mediated initiation system. The core-shell structure of the nanoparticles was characterized by transmission electron microscopy (TEM) and the surface compositions of the nanoparticles were tested by X-ray photoelectron spectroscopy (XPS), which further demonstrated that the particles have a BSA protein shell. The adsorption of these PMMA-BSA particles onto ld surfaces was studied by quartz crystal microbalance with dissipation (QCM-D). The significantly change of frequency shift and dissipation factor indicated that PMMA-BSA particles are adsorbed on the ld surface. The repeated buffer washing had nearly no effect on either frequency shift or dissipation factor, revealing that the adsorption is fairly strong. An amperometric glucose biosensor was constructed by immobilizing glucose oxidase on PMMA-BSA particles modified with glutaraldehyde, using a ld electrode as a substrate on which to adsorb the PMMA-BSA particles. Electrochemical measurements show this biosensor exhibited a od current response to glucose. Working at 0.3 V, the biosensor had a short response time of 11 s, a sensitivity of 28.6 μA·L^-1·mmol^-1·cm^-2 and a linear range from 0.2 to 5.85 mmol·L^-1 with a correlation coefficient of 0.989. After storage at 25℃ for one month, the sensor response current decreased by only 16%, thus showing od thermal stability.

Binding site prediction for protein-protein complexes is a challenging problem in the area of computational molecular biology. Using a set of double-chain complexes in Benchmark 3.0, we calculated the solvent accessible surface areas and inter-residue contact areas for each monomer and propose a division method of protein surface patches. We found that the products of the solvent accessible surface areas and internal contact areas of patches, the PSAIA values, could provide protein binding site information. In a dataset of 78 complexes, either receptors or ligands of 74 complexes had interface patches with the first or second greatest PSAIA values among all surface patches. A od docking result was achieved when the binding site information obtained with this method was applied in Target 39 of the CAPRI experiment. This patch-based protein binding site prediction method differs from traditional methods, which are based on single residue and consider only surface residues. This provides a new method for binding site prediction in protein-protein interactions.

The molecular mechanisms of the conformational transition of amyloid β-peptide (Aβ) 42 inhibited by the peptide inhibitors KLVFF, VVIA, and LPFFD were studied by using molecular dynamics simulations and binding free energy calculations. These studies confirmed that the conformational transition of Aβ42 from its initial α-helix to β-sheet structure is prevented by these three peptide inhibitors. The calculations also demonstrated that the intra-peptide hydrophobic interactions of Aβ42 are weakened, and its quantity of long range contacts decreased by these inhibitors. Consequently, the hydrophobic collapse of Aβ42 is alleviated and its initial structure is maintained well. Both hydrophobic and electrostatic interactions, including hydrogen bonding, were found to favor the binding of these peptide inhibitors to Aβ42. Moreover, the charged residues of the inhibitors were shown to enhance the electrostatic interactions including hydrogen bonding, decreasing the capacity of the peptide for self-assembly, and increasing the inhibition effect. It was also determined that interactions between the inhibitors and Aβ42 are reduced when proline residue is introduced into the peptide inhibitor, since its linear structure is disrupted. In general, this work has allowed a better understanding of the molecular mechanisms of the effects of the peptide inhibitors KLVFF, VVIA, and LPFFD on the conformational transition of Aβ42 and will assist in the systematic design of high efficiency peptide inhibitors of Aβ aggregation.

Nitrogen-doped graphene was synthesized by the hydrothermal method with graphene oxide ( ) as the raw material and urea as the reducing-doping agent. The morphology, structure, and components of the as-produced graphene were characterized by scanning electron microscopy, transmission electron microscopy, Fourier transform infrared spectroscopy, X-ray diffraction, X-ray photoelectron spectroscopy, nitrogen adsorption-desorption analysis, and electrical conductivity measurements. The results showed that nitrogen was doped into the graphene plane at the same time as the sheets were reduced, and the nitrogen content was between 5.47%-7.56% (atomic fraction). In addition, the electrochemical performance of the graphene was tested. Nitrogen-doped graphene with a nitrogen content of 7.50% showed excellent capacitive behavior and long cycle life. The first cycle specific discharge capacitance for the material was 184.5 F·g^-1 when cycled at 3 A·g^-1, and 12.4% losses were found after 1200 cycles in anaqueous electrolyte of 6 mol·L^-1 KOH.

Nickel nanoparticles-graphene (Ni-GNs) composites with two different morphologies were successfully synthesized by in situ chemical reduction, and the morphology-dependent electromagnetic absorption properties of the composites was investigated. By changing the sequence of the reactants are added during preparation, spherical and spinous spherical nickel nanoparticle-graphene composites were obtained. The structure, morphology, and microwave absorption properties of the composites were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and vector network analysis (VNA). The results indicated that the spinous spherical nickel nanoparticle-graphene composites had better microwave absorption ability than the spherical nickel nanoparticle-graphene composites. This is due to the unique isotropic antenna morphology of the spinous spherical nickel nanoparticles in the composites, arising from the point discharge effect. This facile in situ chemical reduction method for the preparation of nickel nanoparticle-graphene composites to give different morphologies could be used for the preparation of other composites.