Stable dislocation configuration in the surface layer of metals

The stable dislocation configuration in the surface layer of metals was calculated according to dislo-cation energy theory. It was shown that the stable dislocation configuration was only influenced by Burger's vector, while dislocation line could fluctuate closely around the direction vertical to free sur-face in a limited range.     

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.     

Modification of TiO2 nanotubes arrays by CdS and their photoelectrocatalytic hydrogen generation properties

In order to realize hydrogen generation under visible light, novel CdS/TiO2 nanotubes arrays are developed by electrochemical anodizaUon of Ti in 0.15 mol/L NHTF ＋ 0.08 mol/L H2C2O4 electrolyte. The diameter of the nanotube is 80-100 nm and the length is approximately 550 nm. The CdS nano-particles are deposited on the TiO2 nanotubes arrays by chemical bath deposition （CBD） in the ammonia-thiourea system. A 300 W Xe lamp is used as the light source, CdS/TiO2 nanotube arrays are used as the photoanode with the application of 1.0 V bath voltage, and 0.1 mol/L Na2S ＋ 0.04 mol/L Na2SO3 solution is used as the electrolyte, then the rate of photoelectrocatalytic hydrogen generation is 245.4 μL/（h·cm^2）. This opens new perspectives for photoelectrocatalytic hydrogen generation by using CdS/TiO2 nanotubes arrays.     

Crack spacing of unsaturated soils in the critical state

The cracking mechanism of unsaturated soils due to evaporation is poorly understood, and the magnitude of crack spacing is usually hard to estimate. In this work, cracks were postulated to occur succedently rather than simultaneously, that is, secondary cracks appear after primary cracks as evaporation continues. Formulae of the secondary crack spacing and secondary trend crack spacing were then derived after stress analysis. The calculated spacing values were consistent with the published experimental data. Meanwhile, the effect of the Poisson ratio on the crack spacing was analyzed, which showed that the magnitude of crack spacing was proportional to the Poisson ratio in the range of [0.30, 0.35].     

Pulping performance of transgenic poplar with depressed Caffeoyl-CoA O-methyltransferase

This paper evaluated pulping performance of 3-year-old field-grown transgenic poplar （Populus tremula × Populus alba）. The transgenic poplar with anti-sense CCoAOMT had an about 13% decreased lignin content, in which a slight increment was found in S/G ratio. Chemical analysis showed that the transgenic poplar had significantly less benezene-ethanol extractive than that of control wood, but no significant differences were found in contents of ash, cold water extractive, hot water extractive, 1% NaOH extractive, holocellulose, pentosans and cellulose. Fiber assay demonstrated that down-regulation of CCoAOMT expression improved the fiber quality in transgenic poplar. Kraft pulping showed that lower lignin in transgenic poplar led to remarkable improved pulp quality and increased pulp yield.     

Dead lithium phase investigation of Sn-Zn alloy as anode materials for lithium ion battery

In this work, based on First-principle plane wave pseudo-potential method, we have carried out an in-depth study on the possible dead lithium phase of Sn-Zn alloy as anode materials for lithium ion batteries. Through investigation, we found that the phases Li_xSn₄Zn₄(x = 2, 4, 6, 8) contributed to reversible capacity, while the phases Li_xSn₄Zn_8−(x−4)(x = 4.74, 7.72) led to capacity loss due to high formation energy, namely, they were the dead lithium phases during the charge/discharge process. And we come up with a new idea that stable lithium alloy phase with high lithiation formation energy (dead lithium phase) can also result in high loss of active lithium ion, besides the traditional expression that the formation of solid electrolyte interface film leads to high capacity loss. Supported by the National Natural Science Foundation of China (Grant No. 50771046), Natural Science Foundation of Guangdong Province (Grant No. 05200534), Key Projects of Guangdong Province and Guangzhou City (Grant Nos. 2006A10704003 and 2006Z3-D2031) and China Postdoctoral Science Foundation (Project No. 20080440764)     

Paleoproterozoic reworking of ancient crust in the Cathaysia Block, South China: Evidence from zircon trace elements, U-Pb and Lu-Hf isotopes

A combined study of zircon LA-ICP-MS U-Pb dating, trace elements and Hf isotope was carried out for gneissic granite from the Sanzhishu area in Jingning, SW Zhejiang Province. Nearly all the zircons separated from the granite exhibited oscillatory zoning and high Th/U ratios (>0.1). The REE profile showed a pronounced positive Ce anomaly, negative Eu anomaly and an enrichment of HREE, which are typical characteristics of magmatic zircon. Thirteen concordant or nearly concordant analytical data yielded a weighted mean ²⁰⁷Pb/²⁰⁶Pb age of 1860±13 Ma (MSWD=0.084), representing the formation age of the granite. The magmatic zircons had negative εHf(t) values of −15.6 to −10.0 and two-stage Hf model ages of 3.1 to 3.4 Ga, indicating that the granites were formed by reworking of ancient crust. The major- and trace-element data indicate that the gneissic granites are metaluminous high-K calc-alkaline rocks and exhibit the same geochemical characteristics as aluminous A-type granites, implying the emplacement of the granite in a post-orogenic extensional tectonic setting. We conclude that the Paleoproterozoic crustal reworking event in the Cathaysia Block of South China marked the transition from assembly to break-up of the Columbia supercontinent. Supported by National Natural Science Foundation of China (Grant No. 40873004), Special Funds for National Scientific Research of Commonweal Industries, the Ministry of Land and Resources of China (Grant No. 2008110015), Opening Foundation of State Key Laboratory of Continental Dynamics, Northwest University (Grant No. 06LCD12) and the Project of Land and Resources Bureau of Zhejiang Province (Grant No. 2004005)     

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.     

Estimating divergence times among subfamilies in Nymphalidae

The mitochondrial cytochrome oxidase subunit Ⅰ （COⅠ） gene and the nuclear elongation factor 1α （EF-1α） gene were sequenced from 13 species of Nymphalidae. Phylogenetic trees of Nymphalidae, which is the largest family in butterflies, were constructed based on the sequences determined from 13 species sequenced in our laboratory and an additional 43 species obtained from GenBank using the maximum likelihood （ML） and Bayesian methods. Relative-rate tests between lineages in these phylogenetic trees were performed. On the basis of the results of the relative-rate tests and fossil information of Satyrinae, Nymphalinae and Biblidinae, the average divergence times among the subfamilies are estimated as 44.2-87.1 million years ago （Ma）. These results will be helpful for better understanding of the origin and evolution of this family, as well as the divergence time of butterflies and other complex taxa.     

Hardness of materials: studies at levels from atoms to crystals

Based on the electron-holding energy per unit volume, we extend the concept of hardness to atomic stiffness, ionic stiffness and bond hardness, investigating the nature of material hardness at these three levels. We find that the stiffness of isolated atoms or ions has no direct connection with the hardness of materials, whereas material hardness is directly related to bond hardness, which is essentially determined by the electron-holding energy of its constituent chemical bonds per unit volume. We establish a model for identifying the hardness of materials on the basis of bond hardness. This work offers a deeper understanding of the nature of material hardness at the atomic level, and provides a practical guide in the search for new superhard materials. Supported by National Natural Science Foundation of China (Grant No. 20471012), Program for New Century Excellent Talents in University (Grant No. NCET-05-0278) and Foundation for the Author of National Excellent Doctoral Dissertation of China (Grant No. 200322)     

Study on elastic modulus of individual ferritin

The mechanical property of individual ferritin was measured with force-volume mapping (FV) under contact mode of atomic force microscopy (AFM) in this work. The elastic modulus of individual ferritin was estimated by the Hertz mode. The estimated value of the elastic modulus of individual ferritin was about 250－800 MPa under a small deformation. In addition, the elastic modulus of individual ferritin was compared with that of the colloid gold nanoparticle.     

Mineral magnetic properties of surface sediments at Bei’anhe, Beijing, and its environmental significance

A multiparameter investigation of surface sediments from the Bei＇anhe section （Beijing） has been conducted using environmental magnetic approaches. The studied sedimentary sequence consists of pluvial and lacustrine silts and clay of the Holocene age. Magnetite, hematite and pyrrhotite were identiffed as the dominant magnetic minerals. The mineral magnetic characteristics are considered to reflect the Holocene paleoenvironmental processes of the studied area, which are different from the mineral magnetic properties of typical polluted sections reported in the Beijing area. The low-field magnetic susceptibility and saturated isothermal remanence magnetization of the section decrease gradually with increasing depth. This indicates that the concentration of magnetic minerals in the strata decreases down the section. Values of interparametric ratios, such as ARM/SIRM, XARM/Xand SIRM/X, gradually increase with increasing depth, which indicates a down-section decreasing trend in the magnetic grain size of the sediments. Pyrrhotite occurs below the depth of 22 cm, suggesting the existence of redox interface. The magnetic variations of the Bei＇anhe surface sediments might be controlled by two geological processes： reductive diagenesis and pedogenesis. Our findings may have provided a reference point for magnetic investigation of polluted surface sediments in the Beijing area.     

Improving analytic hierarchy process applied to fire risk analysis of public building

The structure importance in Fault Tree Analysis (FTA) reflects how important Basic Events are to Top Event. Attribute at alternative level in Analytic Hierarchy Process (AHP) also reflect its importance to general goal. Based on the coherence of these two methods, an improved AHP is put forward. Using this improved method, how important the attribute is to the fire safety of public building can be analyzed more credibly because of the reduction of subjective judgment. Olympic venues are very important public buildings in China. The fire safety evaluation of them will be a big issue to engineers. Improved AHP is a useful tool to the safety evaluation to these Olympic venues, and it will guide the evaluation in other areas. Support by the National Natural Science Foundation of China (Grant No. 50536030), National Project of Scientific and Technical Supporting Programs funded by Ministry of Science & Technology of China (Grant No. 2006BAK06B02) and China Postdoctoral Science Foundation (Grant No. 20070410220)     

Arctic dipole anomaly and summer rainfall in Northeast China

A dipole structure anomaly in summer Arctic atmospheric variability is identified in this study, which is characterized by the second mode of empirical orthogonal function （EOF） analysis of summer monthly mean sea level pressure （SLP） north of 70°N, accounting for 12.94% of the variance. The dipole anomaly shows a quasi-barotropic structure with opposite anomalous centers over the Canadian Arctic and the Beaufort Sea and between the Kara Sea and the Laptev Sea. The dipole anomaly reflects alternating variations in location of the polar vortex between the western and eastern Arctic regions. The positive phase of the dipole anomaly corresponds to the center of the polar vortex over the western Arctic, leading to an increase in summer mean rainfall in Northeast China. The dipole anomaly has a predominant 6-year periodicity, and shows interdecadal variations in recent decades.     

Electronic structure and chemical reaction of Ca deposition on resiore8ular poly（3-hexylthiophene） surfaces

Conjugated polymer, regioregular poly（3-hexylthiophene） （rr-P3HT）, films were prepared by spin-coating the rr-P3HT chloroform solution onto clean silicon wafer surfaces. The chemical re- action and electronic structure of Ca deposition on rr-P3HT surfaces were in situ investigated by synchrotron radiation photoemission spectroscopy （SRPES） and X-ray photoemission spectros- copy （XPS）. Upon Ca deposition, Ca-induced band bending of rr-P3HT is observed. In addition, Ca atoms preferentially react with S atoms of rr-P3HT. No obvious reaction between Ca and C atoms can be found. Through the investigation of the evolution of valence band spectra and secondary electron cut-off of rr-P3HT during the process of Ca deposition, an energy level alignment diagram at the Ca/rr-P3HT interface is derived.     

Influence of location-dependent protuberance damage on cell viability

The influence of femtosecond laser-induced damages on viability of olfactory ensheathing cells (OECs) is investigated. Several cytokinetic processes including cellular damage, recovery and death are discussed. Using femtosecond laser with the power of 100 μW and cutting speed of 2 μm/s, we cut the cellular protuberance with smaller diameter twice in different locations, and then observe the viability of the damaged cells. Under the same conditions, the root of protuberance with larger diameter is cut six times to observe changes of cellular shape. Whether the damage is located in the end, middle or root of protuberance with smaller diameter, the cell viability can recover within 3 h. When the damage is located in the root of protuberance with larger diameter, the damaged cell will die in the way of oncosis. Cytokinetic phenomena including intracellular high Ca²⁺ concentration, cellular morphologic change, recovery and oncosis are discussed. Meanwhile, high Ca²⁺ concentration is observed after femtosecond laser surgery. Therefore, femtosecond laser surgery is an important tool for establishing cell damage model and studying cytokinetics. Supported by National High Technology Research & Development Program of China (Grant No. 2006AA04Z307), Author of National Excellent Doctoral Dissertation of PR China (Grant No. 2006039), National Natural Science Foundation of China (Grant No. 50775104), Natural Science Foundation of Jiangsu Province (Grant No. BK2006507) and Jiangsu Provincial Research Innovation Program for College Graduates (Grant No. CX07B_086z)     

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.     

Combining docking and comparative molecular similarity indices analysis （COMSIA） to predict estrogen activity and probe molecular mechanisms of estrogen activity for estrogen compounds

Estrogen compounds are suspected of disrupting endocrine functions by mimicking natural hormones, and such compounds may pose a serious threat to the health of humans and wildlife. Close attention has been paid to the prediction and molecular mechanisms of estrogen activity for estrogen com- pounds. In this article, estrogen receptor a subtype （ERa） -based comparative molecular similarity indices analysis （COMSIA） was performed on 44 estrogen compounds with structural diversity to find out the structural relationship with the activity and to predict the activity. The model with the significant correlation and the best predictive power （R^2= 0.965, Q^2 LOO： 0.599, R^2 pred ： 0.825） was achieved. The COMSIA and docking results revealed the structural features for estrogen activity and key amino acid residues in binding pocket, and provided an insight into the interaction between the ligands and these amino acid residues.     

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.     

Binding of Euplotes octocarinatus centrin with target peptide melittin

Interactions between model target peptide melittin (ME) and Euplotes octocarinatus centrin (EoCen) were investigated by fluorescence spectra, circular dichroism (CD) spectra and native polyacrylamide gel electrophoresis (PAGE). In 0.1 mol/L N-2-hydroxyethylpiperazine-N-2-ethanesulfonic acid (Hepes) and 150 mmol/L NaCl at pH 7.4, EoCen and isolated short C-terminal domain of EoCen (SC-EoCen) form 1:1 peptide:protein complexes. However, no detectable signal changes can be observed while isolated N-terminal domain of EoCen (N-EoCen) or isolated long C-terminal domain of EoCen (LC-EoCen) was added into solution of ME. The interaction between EoCen and ME is specified exclusively for the short C-terminal domain of EoCen. On the basis of fluorescence titration curves, the conditional binding constants of ME with EoCen and SC-EoCen were calculated to be logKME-EoCen = 6.81±0.33 and log- KME-SC-EoCen = 6.51±0.45, respectively.