Compression behavior and equation of state of Ni77P23 amorphous alloy

The compression behavior of Ni77P23 amorphous alloy is investigated at room temperature in a diamond-anvil cell instrument using insitu high pressure energy dispersive X-ray diffraction with a syn- chrotron radiation source. The equation of state is determined by fitting the experimental data accord- ing to Birch-Murnaghan equation: -ΔV/V0=0.08606P-3.2×10-4P2 5.7×10-6P3. It is found that the structure of Ni77P23 amorphous alloy is stable under pressures up to 30.5 GPa.     

Spatiotemporal characteristics of the energy radiation sources of the three great earthquakes near Sumatra Island in September 2007

Three strong earthquakes with magnitudes of Mw 8.4, Mw 7.9 and Mw 7.0 occurred in the sea west of Sumatra Island on September 12 and 13, 2007. We relocated the epicenters and focal depths of the three events by means of the reversal-time imaging technique using broadband digital seismic data from worldwide stations ranging from 30° to 90°, imaged the spatiotemporal variation of the energy radiation sources by means of the nonplane wave array technique using the broadband digital seismic data from a generalized array made up of 33 stations of the Capital Region Digital Seismograph Network （CRDSN）, and obtained the rupture duration times, extents and rupture velocities. Also, we discussed the correlations between the locations of the energy radiation sources of the three events.     

Fluorescence and sensitization performance of phenylene-vinylene-substituted polythiophene

A new kind of polythiophene derivative, Poly(3-{2-[4-(2-ethylhexyloxy)-phenyl]-vinyl}-2,2′-bithiophene) (PTh), was applied in dye-sensitized solar cell to extend the light response of nanocrystalline TiO2 electrode. UV-vis absorption and fluorescence spectra were employed to investigate the interaction of PTh with nanocrystalline TiO2. The absorption coefficient of the PTh was high in visible part of spec- trum, and the fluorescence emission of the PTh can be efficiently quenched by TiO2 nanoparticles ow- i...     

Density functional theory calculation on the C―H bond insertion reaction of dibromocarbene with acetaldehyde

The insertion reaction mechanism of CBr2 with CH3CHO has been studied by using the B3LYPI6-31G（d） method. The geometries of reactions, transition state and products were completely optimized. All the energy of the species was obtained at the CCSD（T）/6-31G（d） level. All the transition state is verified by the vibrational analysis and the internal reaction coordinate （IRC） calculations. The results show that the propionaldehyde （Hp1） is the main product of CH2 insertion with CH3CHO. The calculated results indicated that all the major pathways of the reaction were obtained on the singlet potential energy surface. The singlet CBr2 not only can insert the Cα-H [reaction I（1）]） but also can react with Cβ-H [reaction l1（1）]. The statistical thermodynamics and Eyring transition state theory with Wigner correc-tion are used to study the thermodynamic and kinetic characters of I（1） and I1（1） in temperature range from 100 to 2200 K. The results show that the appropriate reaction temperature rang is 250 to 1750 K and 250 to 1600 K at 1.0 atm for I（1） and I1（1） respectively. The rate constant and equilibrium constant are distinct in the range from 250 to 1000 K so that I（1） more easily occurs, while the reactions are not selected in the temperature range of 1000-1600 K.     

Visible light-induced degradation of organic pollutants using Fe（ll） supported on silica gel as an effective catalyst

Silica gel-supported Fe（ll） （SiOFe） was prepared and used for heterogeneous degradation of sulforhodamine B （SRB） and 2,4-dichlorophenol （DCP） under visible irradiation （λ 〉 420 nm） as an effective catalyst. UV-visible spectra, and infrared Spectrophotometry （IR）, fluorescence, total organic carbon （TOC） and electron spin resonance （ESR） measurements were employed to analyze the photoreaction products. The results showed that SRB could be efficiently degraded by SiOFe/H2O2 system under visible irradiation with 100% decolorization and 72.3% TOC removal after 180 min illumination. The results of ESR and fluorescence measurements indicated that the oxidative process was predominated mainly by the hydroxyl radical （.OH） generated in the system.     

Theoretic study of the reaction mechanism between （Me）3CO· radical and trans-3-hexene

The reaction mechanism between （Me）3CO· radical and trans-3-hexene in benzene was studied for the first time at the B3LYP/6-311＋＋G（d,p）//B3LYP/6-31G（d）＋ZPVE level. Two distinct elementary channels were identified as： （1） abstraction-addition; （2） addition-addition-elimination. Analysis of the potential energy surface demonstrates that for the title reaction, channels （1） and （2） have the major and minor contribution, respectively. Our calculated results can well explain the recently observed product distribution by Coseri et al. （J. Org. Chem. 2005, 70, 4629）. However, we found that the addition-abstraction channel proposed by Coseri et al. is kinetically infeasible.     

ApcD is required for state transition but not involved in blue-light induced quenching in the cyanobacterium <Emphasis Type="Italic">Anabaena</Emphasis> sp. PCC7120

Pbycobilisomes （PBS） are able to transfer absorbed energy to photosystem Ⅰ and Ⅱ, and the distribution of light energy between two photosystems is regulated by state transitions. In this study we show that energy transfer from PBS to photosystem Ⅰ （PSI） requires ApcD. Cells were unable to perform state transitions in the absence of ApcD. The apcD mutant grows more slowly in light mainly absorbed by PBS, indicating that ApcD-dependent energy transfer to PSI is required for optimal growth under this condition. The apcD mutant showed normal blue-light induced quenching, suggesting that ApcD is not required for this process and state transitions are independent of blue-light induced quenching. Under nitrogen fixing condition, the growth rates of the wild type and the mutant were the same, indicating that energy transfer from PBS to PSI in heterocysts was not required for nitrogen fixation.     

Superconductivity in Ba1−xSmxFFeAs and Eu1−xSmxFFeAs systems

We synthesized the samples Ba1-xSmxFFeAs and Eu1-xSmxFFeAs with ZrCuSiAs-type structure. These samples were characterized by resistivity and susceptibility. It is found that the substitution of rare earth metal for alkaline earth metal in the two systems suppresses the anomaly in resistivity and induces superconductivity. Superconductivity at 54 K in nominal composition Ba0.5Sm0.5FFeAs and at 51 K for Eu0.5Sm0.5FFeAs is realized, indicating that the superconducting transition temperatures in the iron arsenide fluorides is the same as that in oxypnictides with the same structure.     

Quantum chemical and topological study on the insertion reaction of dichlorcarbene with acetaldehyde

The insertion reaction mechanisms of siglet and striglet CCI2 with CH3CHO have been studied by using the DFT, NBO, CCSD（T） and AIM method. The geometries of reactions, transition state and products were completely optimized by B3LYP/6-31G（d）. All the energy of the species was obtained at the CCSD（T）/6-31G（d,p） level. The calculated results indicated that all the major pathways of the reaction were obtained on the singlet potential energy surface. The singlet CCl2 can not only insert the Cα--H （reaction I） but also can react with Cβ--H （reaction ll）. There are three main existing pathways and the products are P1 （CH3COHCCl2）, P2 （CH2COHCHCl2） and P4[CHCl2CHCHOH] respectively. Reaction II happens more easily according to the energy changes and the barrier in rate-controlling step. In addition, the important geometries in domain pathways have been studied by AIM theory. And also, the energy changes of H in the inserted C--H bond have been investigated.     

Coexistence of normal, super-, and hyper-deformation in nuclei: A study with angular momentum projection method

Angular-momentum-projected energy surface calculations for A ≈ 110 nuclei indicate three distinct energy minima occurring at different angular-momenta. These correspond to normal, super-, and hy- per-deformed shapes coexisting in one nucleus. 110Pd is studied in detail, with a quantitative prediction on super- and hyper-deformed spectra by the Projected Shell Model calculation. It is found that several other neighboring nuclei in the A-110 mass region, with the neutron number around 64, also exhibit clear s...     

Density functional theory study on the insertion reaction mechanism of dibromocarbene with formaldehyde

The insertion reaction mechanism of CBr2 with CH3CH2O has been studied by using the B3LYP/6-311G(d) and CCSD(T)/6-311G(d) at single point. The geometries of reactions,transition state and products were completely optimized. All the transition state is verified by the vibrational analysis and the internal re-action coordinate (IRC) calculations. The results show that reaction (1) is the dominant reaction path,which proceeds via two steps: i) two reactants form an intermediate (IM1),which is an exothermal re-action of 8.62 kJ·mol?1 without energy barrier; ii) P1 is obtained via the TS1 and the H-shift,in which the energy barrier is 44.53 kJ·mol?1. The statistical thermodynamics and Eyring transition state theory with Wigner correction are used to study the thermodynamic and kinetic characters of this reaction in temperature range from 100 to 2200 K. The results show that the appropriate reaction temperature ranges from 200 to 1900 K at 1.0 atm,in which the reaction has a bigger spontaneity capability,equi-librium constant (K) and higher rate constant (k).     

dr1127： A novel gene of Deinococcus radiodurans responsible for oxidative stress

The functional analysis of dr1127,a novel gene in Deinococcus radiodurans was performed in this pa-per. The dr1127 gene was found occasionally in our microarray and 2-DE gel experiments. Mutation of the dr1127 gene decreased the γ-radiation and H2O2 resistance of D. radiodurans,and weakened the scavenging abilities of cell extracts for free radicals (superoxide anion,hydrogen peroxide,and hy-droxyl radical). Further oxidative damage assays demonstrated that the purified DR1127 protein of D. radiodurans could bind to double stranded DNA in vitro and protect DNA from oxidative damage in this way. These results suggest that the dr1127 gene is an important gene that can maintain γ-radiation and oxidative resistance in D. radiodurans and may take part in the oxidative stress process.     

Preparation and characterization of three-dimensionally ordered macroporous polystyrene <Emphasis Type="Italic">via</Emphasis> atom-transfer radical polymerization

Three-dimensionally ordered macroporous polystyrene （3DOM PS） with pore size of 350 nm was fab- ricated using Cp2Co/Ethyl 2-bromoisobutyrate （EBiB） catalytic system by ATRP. The resulting polymers were detected by FT-IR, 1H-NMR, SEM, and GPC. The microstructure of 3DOM PS was confirmed by FT-IR and 1H-NMR. SEM micrographs show that both silica spheres within the templates and pores in the 3DOM polystyrene are arranged in highly ordered fashion, and the shrinkage of the pores in the 3DOM PS is 24%. GPC curves show that the 3DOM PS possesses slightly lower Mn and narrow MWD compared with bulk one. This result indicats that living polymerization is different from non-living polymerizationin in the confined space.     

Low temperature thermodynamic study of the stable and metastable phases of vanadium

The low temperature thermodynamics of the stable phase of vanadium has been assessed by the polynomial and Debye models from the experimental data available in literature. By means of the con-strained nonlinear least squares curve fitting arithmetic,two sets of parameter values have been de-termined. Expressions of the thermodynamic functions Cp(T) and G(T)-H(298.15 K) at 0―298.15 K are presented. The low temperature thermodynamics of the metastable phase of vanadium can only be extrapolated by the Debye model. The expression of the thermodynamic function Cp(T) at 0―298.15 K is presented.     

Theoretical study of adsorption and dissociation of NH3 on the Ir{110}（1×2） surface

The adsorption and dissociation of NH3 on Ir{110}（1×2） have been investigated using the density- functional calculations at a coverage of 0.25 ML. The adsorption sites, energy, and geometries were obtained for NH3, NH2, and H adsorptions on the surface. The transition state for NH3 dissociation on Ir{110}（1×2） was also identified. It was found that NH3 is adsorbed preferentially at the ridge atop site, while NH2 and H are adsorbed at the ridge bridge site. The activation barrier of NH3 dissociation is 78.4 kJ/mol, which is very close to the NH3 adsorption energy of 90.0 kJ/mol. This indicates that the desorption and dissociation of NH3 on Ir{110}（1×2） are very competitive, which is consistent with the recent experimental results.     

Synthesis and characterization of nano/micro-structured crystalline germanium dioxide with novel morphology

Nano/micro-structured germanium oxide （GeO2） was prepared using GeCl4 and KOH by a simple solution method in alkalic alcoholic solution. Different morphologies of GeO2 were obtained by changing the reaction conditions. The effects of the reaction time, the concentration of the reactants, the reaction temperature and the dispersant upon the morphology of the deposited GeO2 have been investigated. The products were detected by X-ray diffraction （XRD）, atomic force microscope （AFM）, scanning electron microscope （SEM） and transmission electron microscope （TEM）. Novel cross-like structures were obtained by using n-butylamine as the dispersant. The formation of the cross-like structures has been discussed and a solution-liquid-solid （SLS） mechanism was proposed.     

High pressure effects on the crystal structure and electric conductivity of perovskite like（Ca/Sr）2CuO2Cl2 compounds

The crystal structure stability as well as electric conductance of （Sr/Ca）2CuO2Cl2 compound with K2NiF4 structure was investigated up to 31 GPa using diamond anvil technique. It seems that （Sr/Ca）2CuO2Cl2 is quite stable under pressure but with obvious anisotropic compressibility. The equation of state （EOS） obtained shows relative large bulk modulus.     

Measurement of GaAs start duration in different solution concentration using infrared images

This paper proposes a new infrared method to measure the start duration of GaAs substrate in chemical etching. When etching starts, the temperature of liquid-film will change because of heat release in the chemical reaction. As a result, the start duration of GaAs can be tested by collecting real-time in-frared thermal images in the course of temperature variation. Both theoretical analysis and experi-mental results show that the line shape liquid film of a 2-mm width is a good monitoring subject. By making use of the grey distribution change of a certain cross section of the line shape liquid film, the start duration of reaction between GaAs and H2SO4-H202-H20 is obtained. The start durations of reac-tion between GaAs substrate and H2SO4： H202： H20 （=5：1：50 and 15：3：50） solution are about 0.2 s and 0.3-0.4 s, respectively. This result and relative method will impulse the research of wet chemical etching technology of GaAs and so on.     

Rate constants for the reaction of ozone with <Emphasis Type="Italic">n</Emphasis>-butyl, <Emphasis Type="Italic">s</Emphasis>-butyl and <Emphasis Type="Italic">t</Emphasis>-butyl methyl sulfides

The rate constants for the ozone reactions with n-butyl methyl sulfide （n-BMS, CHaCH2CH2CH2SCH3）, sec-butyl methyl sulfide （s-BMS, CH3CH2（CH3）CHSCHa） and tert-butyl methyl sulfide （t-BMS, （CH3）3CSCH3） were measured using our smog chamber under supposedly pseudo-first-order conditions at 30002 K and 760 Torr. The experimental determined rate constants for n-butyl, s-butyl and t-butyl methyl sulfide are （1.23 ± 0.06）×10-19, （5.08 ± 0.19）×10-20 and （2.26 ± 0.14）×10-20 cm3 molecule-1· s-1, respectively. The reactivity-structure relationship of the reactions was discussed and used to illustrate the mechanism of the ozone reaction with thioethers. The results enrich the kinetics data of atmospheric chemistry.     

Decoration of C60 nanorods with nickel and their magnetic properties

We studied the coating of C60 nanorods with nickel by electroless plating method and investigated their magnetic properties. The morphology and structure of the nickel layer coated on C60 nanorods were characterized by transmission electron microscopy （TEM）, energy-dispersive X-ray spectroscopy （EDX）, X-ray diffraction （XRD） and Raman spectroscopy. The coated nickel is in the form of nano-sized crystals and becomes a continuous layer as reaction time increases. The hysteresis loop shows a super paramagnetic characteristic similar to that of nanometer-sized nickel particle. These results suggest that the average size of nickel particles on C60 rods is below 10 nm. Our study has shown that electroless plating is an efficient and simple method for coating C60 nanorods with nickel.