First-principles study of the effects of Si doping on geometric and electronic structure of closed carbon nanotube

The effects of Si doping on geometric and electronic structure of closed carbon nanotube （CNT） are studied by, a first-principles method, DMol. It is found that the local density of states at the Fermi level （Er） increases due to the Si-doping and the non-occupied states above the Er go down toward the lower energy range under an external electronic field. In addition, due to the doping of Si, a sub-tip on the CNT cap is formed, which consisted of the Si atom and its neighbor C atoms. From these results it is concluded that Si-doping is beneficial to the CNT field emission properties.     

Effect of the contact distance on transport properties of an orsanic molecular device

Using a spatially symmetric phenyldithiolate molecule sandwiched between two gold electrodes as model system and through shifting one electrode from symmetric contact site to form asymmetric contact, we investigated the properties of electronic transport in such a device by the first-principles. It was found that the/（G ）-V characteristics of a device show significant asymmetry and the magnitudes of current and conductance depend remarkably on the variation of molecule-metal distance at one of the two contacts. Namely, an asymmetric contact would lead to the weak rectifying effects on the current-voltage characteristics of a molecular device. The analysis shows that the HOMO is responsible for the resonant tunneling and its shift due to the charging of the device while the bias voltage is the intrinsic origin of asymmetric/（G）- Vcharacteristics.     

Phylogenetic position of Ephedra rhytidosperma, a species endemic to China： Evidence from chloroplast and ribosomal DNA sequences

The chloroplast genes matK and rbcL, ribosomal gene 18S and ITS regions of nuclear ribosomal DNA from Ephedra rhytidosperma, a species endemic to China, were sequenced and its phylogenetic position was investigated. Independent and combined phylogenetic analyses for the DNA sequences from 16 taxa representing 15 species of the genus Ephedra were performed using the maximum parsimony （MP）, neighbor-joining （N J）, minimum evolution （ME） and maximum likelihood （ML） methods. The results indicate that E. rhytidosperma is closely related to E. equisetina. The divergence time between them is estimated to be 10.85±2.44 Ma based on the results of the relative-rate tests and the evolutionary rate of rbcL gene.     

Occurrence of two types of El Niño events and the subsurface ocean temperature anomalies in the equatorial Pacific

The relationships between the evolution of two types of E1 Nifio events and the subsurface ocean temperature anomaly （SOTA） in the equatorial Pacific are compared in this study. The results show that both types of E1 Nifio are negatively correlated to the SOTA in the equatorial western Pacific, but relationships are different in different phases of E1 Nifio. Furthermore, the occurrence of different types of E1 Nifio is related to different features of the equatorial thermocline, e.g. its zonal gradient, significant variation area, amplitude and duration of thermocline oscillation. The propagation of SOTA in the equator plays an important role during the evolution of both types of E1 Nifio, but shows dramatic differences in intensity, duration and phase reverse of warm SOTA. Moreover, the pathways of SOTA signal are different between these two types of E1 Nifio. The dominant pathway in the life cycle of Eastern Pacific （EP）-E1 Nifio lies on the equator and to its north, but there is no loop to the south of the equator. In contrast, the dominant pathway in Central Pacific （CP）-E1 Nifio is located on the equator and to its south, and the propagation signal of SOTA to the north of the equator is very weak. The relationships between the zonal wind anomalies and the two types of E1 Nifio are also preliminarily discussed. It is shown that EP-E1 Nifio is more likely to respond to the westerly anomalies over the equatorial central and western Pacific, while CP-E1 Nifio is more likely to respond to the westerly anomalies over the equatorial western Pacific and need the cooperation of easterly anomalies over the equa- torial eastern Pacific to certain extent.     

Dependence of Softness on Fabric Surface Quality and Compressibility

The term ＂softness＂ is loosely used to describe the physical as well as sensory attributes of fabric and other textiles, and several psychophysicai evaluation methods as well as its predicting equations exist. However, the information for physiological mechanism of fabric softness is lack. To explain the blomechauical and the potential neurophysiologicai phecnomenon for exploring fabric softness, accompanying to the procedures in manual exploration for softness and the anatomical multllayor structures of human finer, a contact finite dement （FE） model between finger and fabric is made to conduct an active contact analysis. In present FE model, the effect of surface friction index, compression modulus, Poisson＇s ratio of fabric on softness dlscrimination is Investigated. The interests are in the contributlons of these fabric property variables to contact area, Interracial friction shear stress and contact pressure distributions, which arc significant cognitive variables or stimulus parameters in peripheral neural levels. The mechanistic data for fabric specimens indicates that the basis for the perception of softness of flexible and bulk fabric is likely on the spatial variation of pressure on the skin （or, equivalently the skin displacement and its derivatives） resulting from surface friction phenomenon and compression property of fabric. In present model, however, the effect of Poisson＇s ratio on the total force exerted by fingertip is not significant statistically. Therefore, compression modulus of fabric is, not the only underlying physical variable accounting for peripheral neural response, and also the surface friction phenomenon plays an important role in feeltouch softness of fabric, i.e. the compressibility and surface properties of fabric arc the necessary physical variables involved for the haptic rendering of its softness.     

Study on Surface Modification of Glass Bead by a Block Copolymer Coupling Agent

A tri-block copolymer coupling agent polystyreneblock-poly （n-butyl-acrylate）-block-poly （y-methacryloxypro pylt rimethoxysilane）（PS-b-PnBA-b-PMPS） was synthesized by atom transfer radical polymerization （ATRP）, and its molecular structure was characterized by fourier-transform infrared spectra, hydrogen nuclear magnetic resonance and gel permeation chromatography. The glass bead was treated with the block copolymer coupling agent, and then studied by transmission electron microscopy. The result showed that strong interaction was formed between the block copolymer coupling agent and the surface of glass bead, and then the block of poly（n-butylacrylate） formed a layer of film on the surface.     

Study on Support Vector Machine Based on 1-Norm

The model of optimization problem for Support Vector Machine（SVM） is provided, which based on the definitions of the dual norm and the distance between a point and its projection onto a given plane. The model of improved Support Vector Machine based on 1-norm （1 - SVM） is provided from the optimization problem, yet it is a discrete programming. With the smoothing technique and optimality knowledge, the discrete programming is changed into a continuous programming. Experimental results show that the algorithm is easy to implement and this method can select and suppress the problem features more efficiently.Illustrative examples show that the 1 - SVM deal with the linear or nonlinear classification well.     

Evolutionary Mode of Metallothioneins Inferred from Cd-MT Genes of Tetrahymena

From Tetrahymena thermophila （strain BF5）, the coding region of Cd-MT gene was cloned and sequenced. and identified as MTT1 isoform. A serial duplicate structure is discovered in its amino acid sequence, which separates the coding region into three parts （Part 1：7-61; Part 2：64-118; Part 3：122-162）. The alignments among them and comparison with the corresponding parts of MT1 isoform suggest that MT1 and MTT1 isoforms both come from the same ancient gene that is homologous to Part 1, and Cd-MTs of Tetrahymena are aroused by such ancient gene duplication. The prediction of secondary structures and the analysis of the disulfide-bonding state of cysteine show that there are a lot of differences between MT1 and MTT1 isoforms, which maybe relate to their function mechanism.     

Comparative analysis of A, B, C and D genomes in the genus Oryza with Cot-1 DNA of C genome

Fluorescence in situ hybridization （FISH） was applied to somatic chromosomes preparations of Oryza officinalis Wall. （CC）, O. sativa L. （AA）xO. officinalis F1 hybrid （AC）, backcross progenies BC1 （AAC and ACC）, O. latifolia Desv. （CCDD）, O. alta Swallen （CCDD） and O. punctata Kotschy （BBCC） with a labelled probe of Cot-1 DNA from O. officinalis. In O. officinalis, the homologous chromosomes showed similar signal bands probed by Cot-1 DNA and karyotype analysis was conducted based on the band patterns. Using no blocking DNA, the probe identified the chromosomes of C genome clearly, but detected few signals on chromosomes of A genome in the F1 hybrid and two backcross progenies of BC1. It is obvious that the highly and moderately repetitive DNA sequences were considerably different between C and A genomes. The chromosomes of C genome were also discriminated from the chromosomes of Dand B-genome in the tetraploid species O. latifolia, O. alta and O. punctata by Cot-1 DNA-FISH. Comparison of the fluorescence intensity on the chromosomes of B, C and D genomes in O. latifolia, O. alta, and O. punctata indicated that the differentiations between C and D genomes are less than that between C and B genomes. The relationship between C and D genomes in O. alta is closer than that of C and D genomes in O. latifolia. This would be one of the causes for the fact that both the genomes are of the same karyotype （CCDD） but belong to different species. The above results showed that the Cot-1 DNA had a high specificity of genome and species. In this paper, the origin of allotetraploid in genus Oryza is also discussed.     

Comparative Analysis and Development Trend of Rock Drill

A large number of pneumatic rock drills are being extensively used in a majority of mines in China nowadays, with a high noise level up to 125 dB（A） and large vibration and oil-fog on working-site, which can seriously jeopardize manipulator＇ s body and mind. Aiming at improving drilling environment and labor safety condition, the production mechanism of noise of all sorts of rock drills including pneumatic hydraulic and water-powered rock drills and measures of reducing noise level of pneumatic rock drills in special were discussed and led to the conclusion of that the pneumatic rock drills should be eliminated step by step, the hydraulic rock drill should be developed at full speed and especially the water-powered rock drill should be studied and applied according to the situation of China. In addition, the reasons of why hydraulic rock drills have not yet been used extensively and spread wide areas in China were discussed. The main technical parameters of newly developed leg-supporting water-powered rock drill and the comparation of experimental data between pneumatic rock drill and hydraulic rock drill were listed. The experimental results show that water-powered rock drill possesses the same superior properties as hydraulic rock drill and its noise is less than 20 dB（A） than pneumatic rock drill and there is no oil-fog on the working-site and vibration is reduced largely~ but its drilling speed is raised largely , its structure is simpler, and maintenance is convenient. Therefore, popularizing applying of water-powered rock drill will be an effective way of improving mine working environment according to the current situation of China.     

Pre-peak on the structure factor of liquid hypoeutectic Al-Fe alloy

Using a θ-θ X ray diffractometer the structure of liquid hypoeutectic Al Fe alloy at 675℃ and its change with different thermal histories are investigated . Liquid Al is used as a reference system. It is found that a pre peak appears on the small angle part of the structure factor of the nonsuperheated hypoeutectic Al Fe alloy, but disappears after superheating whereas the structure factors of liquid Al hardly change with the different thermal histories, and no pre peak can be observed on them. The appearance of a pre peak is a mark of the intermediate range order (IRO). The pre peak is taken as the correlation between Fe atoms on the IRO length scale. Assume that the crystalline structure is the first order approximation of the liquid structure. A model structure is constructed. The basic unit is a cube formed by 8 Al atoms on its corner and one Fe atom occupying its center. The translation of such a unit along its fourbody diagonals by the length of a diagonal can meet the requirement of the Fe_Fe distance and gives a DO 3 like structure. If the vacancy among the units is filled with fcc like Al cells, the composition of the entity is about Al 7Fe, close to that of the metastable phase Al 6Fe from rapid solidification. It is speculated that there are Al 6Fe like clusters in the liquid hypoeutectic Al Fe alloy.     

Coupling and propagating of mesoscale sea level variability between the western Pacific and the South China Sea

The coupling and propagating features of mesoscale sea level variability between the western Pacific (WP) and the South China Sea (SCS) were studied based on time series analyses of satellite altimeter measured, along-track sea surface height anomalies (SSHA) along 21°N and the slope of the northern SCS. The analyses show that mesoscale sea level fluctuations in the WP have rather limited coherent effects on the SCS, and no statistically significant propagation of mesoscale variability through the Luzon Strait was observed except in the 45-day band. Evidence suggests that the 45-day fluctuation is very much likely a character of the Kuroshio originating from its low-latitude beginning. It is also sug- gested that the westward propagating Rossby waves will deform when they encounter the dynamical barrier of the Kuroshio. The Kuroshio will then acts on the SCS in its own way. The SCS is a relatively isolated system in the sense of coupling and propagating of oceanic mesoscale waves.     

Hierarchical Symbolic Analysis of Large Analog Circuits with Totally Coded Method

Symbolic analysis has many applications in the design of analog circuits. Existing approaches rely on two forms of symbolic-expression representation： expanded sum-ofproduct form and arbitrarily nested form. Expanded form suffers the problem that the number of product terms grows exponentially with the size of a circuit. Nested form is neither canonical nor amenable to symbolic manipulation. In this paper, we present a new approach to exact and canonical symbolic analysis by exploiting the sparsity and sharing of product terms. This algorithm, called totally coded method （TCM）, consists of representing the symbolic determinant of a circuit matrix by code series and performing symbolic analysis by code manipulation. We describe an efficient code-ordering heuristic and prove that it is optimum for ladder-structured circuits. For practical analog circuits, TCM not only covers all advantages of the algorithm via determinant decision diagrams （DDD） but is more simple and efficient than DDD method.     

Prediction of Soil Erosion on Different Underlaying Surface in Construction Period of Xichang to Panzhihua Expressway

In order to investigate the behavior of soil erosion on the slope of the different underlaying surface during construction, the experiment with natural rainfall on Xichang-Panzhihua highway was conducted, to quantify the runoff and soil loss. The results show that. （1） the main type of soil erosion is gully erosion, the amount of soil erosion caused by gully erosion is higher than that by surface erosion. （2） The principal factor causing soil erosion on the slope of the embankment is individual amount of precipitation, the width of the embankment and rain intensity. （3） The principal factor causing soil erosion on the cutting slope is individual amount of precipitation, the width of the cutting slope and rain intensity. （4） The principal factor causing soil erosion on the slope of the dumped soil area is individual amount of precipitation, the width of the flat roof and rain intensity. There are well linear relationships between the amount of soil erosion and the principal factor, and their correlation coefficient are 0.935 7-0.999 8.     

A model of backdraft phenomenon in building fires

In order to further investigate the physical mechanism of the backdraft phenomenon in building fires, a simplified mathematical model is established based on energy balance equation, and its catastrophe mechanism is analyzed based on catastrophe theory, and the relationship between system control variables and fire conditions is studied. It is indicated that the backdraft phenomenon is a kind of typical catastrophe behavior, and of the common characteristics of catastrophe.     

A novel approach to design microwave medium of negative refractive index and simulation verification

In this paper, a novel approach is presented to synthesize microwave medium of negative refractive index by incorporating metallic wire array with negative effective permittivity into the host media such as ferrimagnet-YIG （yttrium iron garnet） applied by external magnetic field whose permeability is negarive. We have designed the composite medium having negative refractive index in C/X band frequencies, analyzed and simulated its electromagnetic （EM） properties by use of EM EDA package based on time-domain finite integration method. The simulation results show that： ① the effective permittivity of the designed metallic wire array is negative in the frequency range from 7.02 GHz to 9.80 GHz; ② the permeability of YIG substrate immersed into an external magnetic field is negative in the frequency range from 5.22 GHz to 8.14 GHz; ③ EM wave can pass through the composite medium synthesized by the above designed metallic wire array and YIG substrate, and ④ the negative refraction behavior occurs on the interface between the composite medium and the normal material with positive refractive index in 7.51-8.13 GHz frequency range, in which the effective permitUvity of the metallic wire array and the permeability of YIG substrate are negative simultaneously. The full wave simulation has demonstrated that the effective refractive index of the designed composite medium is indeed negative and ascertained that the proposed approach to design microwave medium with negative refractive index is viable.     

Study on the Relation between the Drape of Fabrics and Its Revolving Speed

Based on the tests of eight kinds of typical fabrics, the relation between the drape coefficient of different fabrics and its revolving speed was analyzed and discussed. The result of regression curve fitting of experimental data showed that the relation between drape coefficient of fabric and its revolving speed could be expressed by negative exponential equation. Meanwhile, the difference of drape coefficients between static and dynamic at 100 - ISOr.p.m was suggested to be one of the expressing parameters of the lively degree of fabric dynamic drape.     

Early tectonic uplift of the northern Tibetan Plateau

The Hexi Corridor is the northmost foreland basin of the Tibetan Plateau and its formation is controlled by the northern marginal fault of Tibet, Altyn Tagh Fault （ATF）-North Qilian Shan marginal Fault （NQF）, and the southern Kuantan Shan-Longshou Shan Fault （KLF）. So its study is important to understanding the mechanism of Tibet formation and its influence on global climate change. The oldest Cenozoic sediments in the Corridor is the Huoshaogou Formation which consists of terrigenous fine conglomerate, sandstone, sandy mudstone and mudstone, depositing in al- luvial to lacustrine and fan delta sedimentary environments. Detailed paleomagnetic measurements of this sequence at Yumen clearly reveal eleven pairs of normal and reversed polarities. Fossil mammals found around the section support that most of the observed polarities can be well correlated with chrons between 13n and 18r of the standard geomagnetic polarity time scale, yielding ages of 40.2-33.35 Ma. The mean declinations of this sequence and its immediately above stratigraphy indicate an 18.3° rapid clockwise rotation of the Hexi Corridor. Since this sequence has been strongly folded and is capped by an angular unconformity, we think that the presence of the thick alluvial fan conglomeration at the bottom of the foreland basin may indicate the initial deformation and uplift of the northern Qilian Shan. This process could occur at latest at 40.2 Ma, driven by the faults NQF and KLF that thrust onto the Hexi corridor respectively from its southern and northern margins. These faults are in an early response to the collision of India with Asia, while the unconformable termination and rotation of the Huoshaogou Formation at -33.35 Ma indicate other early episode of rapid tectonic deformation and uplift of the northern Tibet.     

Electronic structure of edge dislocation of core-doped Ti in Fe

The electronic structure of an edge dislocation doped Ti lying in the (001) plane with Burgers Vector along [100] direction in body-centered cubic iron is investigated using the first principles discrete variational method (DVM) based on the density-functional theory. The binding energy, impurity formation energy, interatomic energy, Mulliken orbital populations and charge density difference are presented in this paper. By calculating the binding energy of the clean dislocation system and the Ti-doped system, it is found that the binding energy of Ti-doped dislocation system is lower than that of the clean dislocation system, which implies that the Ti-doped dislocation system is more stable than the clean dislocation system. The calculated result of the impurity formation energy predicts the trapping effect of dislocation core for Ti, which shows that Ti atom prefers to occupy the place at the dislocation core. The calculated results of the interatomic energy and the difference charge density of dislocation doped Ti system indicate that the stronger bonding formed between the Ti impurity and its neighbor Fe atoms will affect the mechanical property of edge dislocation. Considering the influence of Ti on the electronic structure and the energies, we can predict that the trace Ti in transition metal Fe with dislocation defect can give a significant contribution to the solid solution hardening effects and will influence the mechanical property of materials.     

A novel molecular distance edge vector as applied to chemical modeling of quantitative structureretention relationships： Various gas chromatographic retention behaviors of polychlorinated dibenzofurans on different polarityvarying stationary phases

Based on the identical group as a pseudo atom instead of a typical atom, a novel modified molecular distance-edge （MDE） vector μ was developed in our laboratory to characterize chemical structure of polychlorinated dibenzofurans （PCDFs） congeners and/or isomers. Quantitative structure-retention relationships （QSRRs） between the new VMDE parameters and gas chromatographic （GC） retention behavior of PCDFs were then generated by multiple linear regression （MLR） method for non-polar, moderately polar, and polar stationary phases. Four excellent models with high correlation coefficients, R=0.984--0.995, were proposed for non-polar columns （DB-5, SE-54, OV-101）. For the moderately polar columns （OV-1701）, the correlation coefficient of the developed good model is only 0.958. For the polar columns （SP-2300）, the QSRR model is poor with R=0.884. Then cross validation with leave-one out of procedure （CV） is performed in high correlation with the non-polar （Rcv=9920.974） and weakly polar （Rcv=921） columns and in little correlation （Rcv=0.834） with the polar columns. These results show that the new μ vector is suitable for describing the retention behaviors of PCDFs on non-polar and moderately polar stationary phases and not for the various gas chromatographic retention behaviors of PCDFs on the different polarity-varying stationary phases.