Biosorption of copper (II) and lead (II) from aqueous solutions by nonliving green algae Cladophora fascicularis: Equilibrium, kinetics and environmental effects

Biosorption of Cu2+ and Pb2+ by Cladophora fascicularis was investigated as a function of initial pH, initial heavy metal concentrations, temperature and other co-existing ions. Adsorption equilibriums were well described by Langmuir and Freundlich isotherm models. The maximum adsorption capacities were 1.61 mmol/ g for Cu2+ and 0.96 mmol/ g for Pb2+ at 298K and pH 5.0. The adsorption processes were endothermic and biosorption heats calculated by the Langmuir constant b were 39.0 and 29.6 kJ/ mol for Cu2+ and Pb2+, respectively. The biosorption kinetics followed the pseudo- second order model. No significant effect on the uptake of Cu2+ and Pb2+ by co-existing cations and anions was observed, except EDTA. Desorption experiments indicated that Na(2)EDTA was an efficient desorbent for the recovery of Cu2+ and Pb2+ from biomass. The results showed that Cladophora fascicularis was an effective and economical biosorbent material for the removal and recovery of heavy metal ions from wastewater.

Synthesis and evaluation of a thiourea-modified chitosan derivative applied for adsorption of Hg(II) from synthetic wastewater

In this work, a thiourea-modified chitosan derivative (TMCD) was synthesized through two steps, O-carboxymethylated first and then modified by a polymeric Schiff's base of thiourea/glutaraldehyde. The adsorption behavior of mercury (II) ions onto TMCD was investigated through batch method. The maximum adsorption capacity for Hg(II) was found to be 6.29 mmol/g at pH 5.0 and both kinetic and thermodynamic parameters of the adsorption process were obtained. The results indicated that adsorption process was spontaneous exothermic reaction and kinetically followed pseudo-second-order model. The adsorption experiments also demonstrated TMCD had high adsorption selectivity towards Hg(II) ions when coexisted with Cu(II), Zn(II), Cd(II) and Ca(II) in solution and it could be easily regenerated and efficiently reused. (C) 2010 Elsevier B.V. All rights reserved.

Addition reactions of nitrones on the reconstructed C(100)-2 x 1 surfaces

In this paper, the reactions of nitrone, N-methyl nitrone, N-phenyl nitrone and their hydroxylamine tautomers (vinyl-hydroxylamine, N-methyl-vinyl-hydroxylamine and N-phenyl-vinyl-hydroxylamine) on the reconstructed C(100)-2 x 1 surface have been investigated using hybrid density functional theory (B3LYP), Moller-Plesset second-order perturbation (MP2) and multi-configuration complete-active-space self-consistent-field (CASSCF) methods. The calculations showed that all the nitrones can react with the surface "dimer" via facile 1.3-dipolar cycloaddition with small activation barriers (less than 12.0 kJ/mol at B3LYP/6-31g(d) level). The [2+2] cycloaddition of hydroxylamine tautomers on the C(100) surface follows a diradical mechanism. Hydroxylamine tautomers first form diradical intermediates with the reconstructed C(I 00)-2 x I surface by overcoming a large activation barrier of 50-60 kJ/mol (B3LYP), then generate [2+2] cycloaddition products via diradical transition states with negligible activation barriers. The surface reactions result in hydroxyl or amino-terminated diamond surfaces, which offers new opportunity for further modifications. (C) 2007 Elsevier B.V. All rights reserved.

Addition reaction of nitrones on the reconstructed Si(100)-2 x 1 surface

The reaction of nitrone, N-methyl nitrone, and their hydroxylamine tautomers (vinyl-hydroxylamine and N-methyl vinyl-hydroxylamine) on the reconstructed Si(100)-2 x 1 surface has been investigated by means of hybrid density functional theory (B3LYP) and Moller-Plesset second-order perturbation (MP2) methods. The calculations predicted that both of the nitrones should react with the surface dimer via facile concerted 1,3-dipolar cycloaddition leading to 5-member-ring compounds. The reaction of hydroxylamine tautomers on the Si(100) surface follows pi-complex (intermediate) mechanism. For the reaction of N-methyl vinyl-hydroxylamine, the pi-complex intermediate undergoes [2+2] cycloaddition leading to a 4-member-ring compound. But in the reaction of vinyl-hydroxylamine, the intermediate undergoes H-migration reaction ("ene" reaction) resulting in the oxime-terminated Si surface. All the surface reactions result in the hydroxyl-terminated silicon surfaces, which are very useful for the further modification of the semiconductor.

Theoretical study on adsorption of Na+ and Na+(H2O)(n) (n=1-6) on a clean Si(111) surface

To model the adsorption of Na+ in aqueous solution on the semiconductor surface, the interactions of Na+ and Na+(H2O)(n) (n = 1-6) with a clean Si(111) surface were investigated by using hybrid density functional theory (B3LYP) and Moller-Plesset second-order perturbation (MP2) methods. The Si(111) surface was described with Si8H12, Si16H20, and Si22H21 Cluster models. The effect of the basis set superposition error (BSSE) was taken into account by applying the counterpoise (CP) correction. The calculated results indicated that the interactions between the Na+ cation and the dangling bonds of the Si(111) surface are primarily electrostatic with partial orbital interactions. The magnitude of the binding energies depends weakly on the adsorption sites and the size of the clusters. When water molecules are present, the interaction between the Nal and Si(I 11) surfaces weakens and the binding energy has the tendency to saturate. On a Si22H21 cluster described surface, the optimized Na+-surface distance for Na+(H2O)(5) adsorbed at on-top site is 4.16 angstrom and the CP-corrected binding energy (MP2) is -35.4 kJ/mol, implying a weakly adsorption of hydrated Na+ cation on clean Si(111) surface.

基于IGES的卷曲类工件结构光测量路径规划研究

本文通过对卷曲类工件IGES文件的分析,本文提出了一种新的基于IGES文件的测量路径规划策略。根据张量积曲面的性质,提出了一种曲面组合算法,运用了张量积曲面的性质,将曲面操作转化为多次曲线操作,将IGES文件中存储的多片曲面片组合为一整片曲面,从而为自由曲面测量路径的提取提供了数学模型。运用二次逼近原理,提出了一种B样条曲线上的等距采样算法。通过在实际系统进行实验,上述策略及算法得到了验证,并在自主开发的智能测量建模加工一体化装备中得到了应用。

基于独立成分分析和模糊支持向量机的人脸识别方法

成分分析(PCA)只能从2阶上去消除数据的相关性，传统支持向量机在解决多类问题时会出现分类的盲区问题，针对这两种情况，首先采用独立成分分析(ICA)方法解决了高阶上的数据相关性问题；同时在传统支持向量机中引入模糊隶属度函数，用模糊支持向量机解决了传统支持向量机在多类数据识别中的盲区问题。通过实验证明了该方法在人脸识别率上取得了显著提高。

前馈在快速高精度数字随动系统中的应用

本文给出了一种具有前馈等值的二阶无静差数字随动系统的设计方法。按照这种设计方法,只要在计算的基础上适当地调整前馈系数和开环增益,即可得到满意的系统性能指标。

层析静校正技术研究和应用

Static correction is one of the indispensable steps in the conventional onshore seismic data processing, particularly in the western part of China; it is theoretically and practically significant to resolve the issue of static correction. Conventional refraction static correction is put forward under the assumption that layered medium is horizontal and evenly distributed. The complicated nature of the near surface from western part of China is far from the assumption. Therefore, the essential way to resolve the static correction problem from the complex area is to develop a new theory. In this paper, a high-precision non-linear first arrival tomography is applied to solve the problem, it moved beyond the conventional refraction algorithm based on the layered medium and can be used to modeling the complex near surface. Some of the new and creative work done is as follows: One. In the process of first arrival tomographic image modeling, a fast high-order step algorithm is used to calculate the travel time for first arrival and ray path and various factors concerning the fast step ray tracing algorithm is analyzed. Then the second-order and third-order differential format is applied to the step algorithm which greatly increased the calculation precision of the ray tracing and there is no constraint to the velocity distribution from the complex areas. This method has very strong adaptability and it can meet the needs of great velocity variation from the complicated areas. Based on the numerical calculation, a fast high-order step is a fast, non-conditional and stable high-precision tomographic modeling algorithm. Two, in the tomographic inversion, due to the uneven fold coverage and insufficient information, the inversion result is unstable and less reliable. In the paper, wavelet transform is applied to the tomographic inversion which has achieved a good result. Based on the result of the inversion from the real data, wavelet tomographic inversion has increased the reliability and stability of the inversion. Three. Apply the constrained high-precision wavelet tomographic image to the static correction processing from the complex area. During tomographic imaging, by using uphole survey, refraction shooting or other weathering layer method, weathering layer can be identified before the image. Because the group interval for the shot first arrival is relatively big, there is a lack of precision for the near surface inversion. In this paper, an inversion method of the layer constraint and well constraint is put forward, which can be used to compensate the shallow velocity of the inversion for the shot first arrival and increase the precision of the tomographic inversion. Key words: Tomography ，Fast marching method，Wavelet transform, Static corrections, First break

准噶尔盆地西北缘三叠系层序地层及有利勘探目标选择

Based on outcrop, borehole, seismic and regional geological data, the sequence stratigraphy, sedimentary facies of the Triassic in the western margin of the Zhugaer basin was studied, and favorable exploration target was forecasted. The major achievements include: (1) the Triassic in the western margin of the Zhugaer basin can be divided into 1 second-order sequence and 5 third-order sequences, which are, in ascending order, TSQ1, TSQ2, TSQ3, TSQ4, and TSQ5. TSQ1 is equivolent to Baikouquan formation, TSQ2 is equivolent to lower Kelamayi formation, TSQ3 is equivolent to upper Kelamai formation, TSQ4 is equivolent to lower and middle Baijiantan formation, and TSQ5 is equivolent to upper Baijiantan formation. Each sequence is divided into transgressive and regressive system tracts. Thus the sequence correlation framework is established. (2) The factors controlling development of sequences are analyzed, and it is believed that tectonic is the major controlling factor. Model of sequence development is summarized. (3)Through study on sedimentary facies, 6 types of facies are recognized: alluvial fan, fan delta, braided river, braided delta, delta and lake. Their microfacies are also recognized. In this study, it is proposed that the upper and lower Kelamayi formation（TSQ2、 TSQ3）is deposited by braided river instead of alluvial fan. This conclusion is of important theoretical and practical significance.(4) The sedimentary facies map of each sequence is compiled, and the sedimentary facies developed in each sequence is determined. In TSQ1, the sedimentary facies developed is alluvial fan and fan delta. In TSQ2, the sedimentary facies developed is mainly alluvial fan and fan delta in the north, and braided river and braided delta in the south. In TSQ3, the sedimentary facies developed is mainly braided river and braided delta. In TSQ4, the sedimentary facies developed is mainly braided delta in the north, and meandering delta in the south. In TSQ5, the sedimentary facies developed is mainly braided river and braided delta. (5) In the framework of sequence stratigrahpy, favorable areas for concealed traps are forecasted, and different types of traps are developed in different system tracts. (6) Favorable areas for future exploration are predicted.

砂砾岩油藏精细油藏描述–以准噶尔盆地西北缘八区下乌尔禾组油藏为例

Glutenite reservoir is one of the most important reservoir types in china. Because of its particularity of rock structure and pore structure, it is usually difficult in development, especially for its serious heterogeneity. On the basis of seismic, well logs, core data and production performance, the lower Wuerhe group can be divided into one second-order sequences, two third-order sequences and twenty two subsequences, corresponding to the five stages and twenty two minlayers. In addition, the fault systems are interpreted and the control action of fault systems to reservoir development is also described. The lower Wuerhe formation of 8th district belongs to fluvial-dominated fan delta sedimentation, according to the analysis of well logs, logging data and core data. It can be subdivided into two kinds of subfacies and nine kinds of microfacies. The fan delta plain subfacies mainly consist of braided channel, unconcentrated flow, mud flow and sieve deposit microfacies. The fan delta front subfacies include subaqueous distributary channel, subaqueous interdistributary channel, debris flow, subaqueous barrier and grain flow microfacies. Combined with the regional geological characteristics, the porosity model of lower Wuerhe formation is performed using core data. A permeability model based on the flow zone index is also formed according to the pore throat characteristics and flow property. Finally, the heterogeneity is analyzed. The result shows that the lower Wuerhe formation has a feature of middle-high heterogeneity, and it is controlled by material sources and sedimentary facies belt.

旋转轴对称介质中的qP波一阶射线追踪

Elastic anisotropy is a very common phenomenon in the Earth’s interior, especial for sedimentary rock as important gas and oil reservoirs. But in the processing and interpretation of seismic data, it is assumption that the media in the Earth’s interior is completely elastic and isotropic, and then the methods based on isotropy are used to deal with anisotropic seismic data, so it makes the seismic resolution lower and the error on images is caused. The research on seismic wave simulation technology can improve our understanding on the rules of seismic wave propagation in anisotropic media, and it can help us to resolve problems caused by anisotropy of media in the processing and interpretation of seismic data. So researching on weakly anisotropic media with rotated axis of symmetry, we study systematically the rules of seismic wave propagation in this kind of media, simulate the process with numerical calculation, and get the better research results. The first-order ray tracing (FORT) formulas of qP wave derived can adapt to every anisotropic media with arbitrary symmetry. The equations are considerably simpler than the exact ray tracing equations. The equations allow qP waves to be treated independently from qS waves, just as in isotropic media. They simplify considerably in media with higher symmetry anisotropy. In isotropic media, they reduce to the exact ray tracing equations. In contrast to other perturbation techniques used to trace rays in weakly anisotropic media, our approach does not require calculation of reference rays in a reference isotropic medium. The FORT-method rays are obtained directly. They are computationally more effective than standard ray tracing equations. Moreover the second-order travel time corrections formula derived can be used to reduce effectively the travel time error, and improve the accuracy of travel time calculation. The tensor transformation equations of weak-anisotropy parameters in media with rotated axis of symmetry derived from the Bond transformation equations resolve effectively the problems of coordinate transformation caused by the difference between global system of coordinate and local system of coordinate. The calculated weak-anisotropy parameters are completely suitable to the first-order ray tracing used in this paper, and their forms are simpler than those from the Bond transformation. In the numerical simulation on ray tracing, we use the travel time table calculation method that the locations of the grids in the ray beam are determined, then the travel times of the grids are obtained by the reversed distance interpolation. We get better calculation efficiency and accuracy by this method. Finally we verify the validity and adaptability of this method used in this paper with numerical simulations for the rotated TI model with anisotropy of about 8% and the rotated ORTHO model with anisotropy of about 20%. The results indicate that this method has better accuracy for both media with different types and different anisotropic strength. Keywords: weak-anisotropy, numerical simulation, ray tracing equation, travel time, inhomogeneity

复杂介质边界元法数值模拟研究

A major impetus to study the rough surface and complex structure in near surface model is because accuracy of seismic observation and geophysical prospecting can be improved. Wave theory study about fluid-satuated porous media has important significance for some scientific problems, such as explore underground resources, study of earth's internal structure, and structure response of multi-phase porous soil under dynamic and seismic effect. Seismic wave numerical modeling is one of the effective methods which understand seismic propagation rules in complex media. As a numerical simulation method, boundary element methods had been widely used in seismic wave field study. This paper mainly studies randomly rough surface scattering which used some approximation solutions based on boundary element method. In addition, I developed a boundary element solution for fluid saturated porous media. In this paper, we used boundary element methods which based on integral expression of wave equation to study the free rough surface scattering effects of Kirchhoff approximation method, Perturbation approximation method, Rytov approximation method and Born series approximation method. Gaussian spectrum model of randomly rough surfaces was chosen as the benchmark model. The approximation methods result were compared with exact results which obtained by boundary element methods, we study that the above approximation methods were applicable how rough surfaces and it is founded that this depends on and ( here is the wavenumber of the incident field, is the RMS height and is the surface correlation length ). In general, Kirchhoff approximation which ignores multiple scatterings between any two surface points has been considered valid for the large-scale roughness components. Perturbation theory based on Taylor series expansion is valid for the small-scale roughness components, as and are .Tests with the Gaussian topographies show that the Rytov approximation methods improves the Kirchhoff approximation in both amplitude and phase but at the cost of an extra treatment of transformation for the wave fields. The realistic methods for the multiscale surfaces come with the Born series approximation and the second-order Born series approximation might be sufficient to guarantee the accuracy of randomly rough surfaces. It could be an appropriate choice that a complex rough surface can be divided into large-, medium-, and small-scale roughness components with their scattering features be studied by the Kirchhoff or Rytov phase approximations, the Born series approximation, and the perturbation theory, respectively. For this purpose, it is important to select appropriate parameters that separate these different scale roughness components to guarantee the divided surfaces satisfy the physical assumptions of the used approximations, respectively. In addition, in this paper, the boundary element methods are used for solving the porous elastic wave propagation and carry out the numerical simulation. Based on the fluid-saturated porous model, this paper analyses and presents the dynamic equation of elastic wave propagation and boundary integral equation formulation of fluid saturated porous media in frequency domain. The fundamental solutions of the elastic wave equations are obtained according to the similarity between thermoelasticity and poroelasticity. At last, the numerical simulation of the elastic wave propagation in the two-phase isotropic media is carried out by using the boundary element method. The results show that a slow quasi P-wave can be seen in both solid and fluid wave-field synthetic seismograms. The boundary element method is effective and feasible.

地震波传播模拟的边界元―体积元积分方程法及其近似求解

To improve the efficiency of boundary-volume integral equation technique, this paper is involved in the approximate solutions of boundary-volume integral equation technique. Firstly, based on different interpretations of the self-interaction and extrapolation operators of the resulting boundary integral equation matrix, two different hybrid BEM+Born series modeling schemes are formulated and validated through comparisons with the full-waveform BE numerical solutions for wave propagation simulation in a semicircular alluvial valley and a complex fault model respectively. Numerical experiments indicate that both the BEM+Born series modeling schemes are suitable for complex geological structures and significantly improve computational efficiency especially for the cases of high frequencies and multisource seismic survey. Then boundary-volume integral equation technique is illuminated in detail and verified by modeling wave propagation in complex media. Furthermore, the first-order and second-order Born approximate solutions for the volume-scattering waves are studied and quantified by numerical simulation in different random medium models. Finally, preconditioning generalized minimal residual method is applied to solve boundary-volume integral equation and compared with Gaussian elimination method. Numerical experiments indicate this method makes the calculations more efficient.

二氧化碳在孔隙咸水层中多相流动数值模拟研究

There has been a growing concern about the use of fossil fuels and its adverse effects on the atmospheric greenhouse and ecological environment. A reduction in the release rate of CO2 into the atmosphere poses a major challenge to the land ecology of China. The most promising way of achieving CO2 reduction is to dispose of CO2 in deep saline aquifers. Deep aquifers have a large potential for CO2 sequestration in geological medium in terms of volume and duration. Through the numerical simulation of multiphase flow in a porous media, the transformation and motion of CO2 in saline aquifers has been implemented under various temperature and hydrostatic pressure conditions, which plays an important role to the assessment of the reliability and safety of CO2 geological storage. As expected, the calculated results can provide meaningful and scientific information for management purposes. The key problem to the numerical simulation of multiphase flow in a porous media is to accurately capture the mass interface and to deal with the geological heterogeneity. In this study, the updated CE/SE (Space and time conservation element and solution element) method has been proposed, and the Hybrid Particle Level Set method (HPLS) has extended for multiphase flows in porous medium, which can accurately trace the transformation of the mass interface. The benchmark problems have been applied to evaluate and validate the proposed method. In this study, the reliability of CO2 storage in saline aquifers in Daqingzi oil field in Sunlong basin has been discussed. The simulation code developed in this study takes into account the state for CO2 covering the triple point temperature and pressure to the supercritical region. The geological heterogeneity has been implemented, using the well known geostatistical model (GSLIB) on the base of the hard data. The 2D and 3D model have been set up to simulate the CO2 multiphase flow in the porous saline aquifer, applying the CE/SE method and the HPLS method .The main contents and results are summarized as followings. (1) The 2D CE/SE method with first and second –order accuracy has been extended to simulate the multiphase flow in porous medium, which takes into account the contribution of source and sink in the momentum equation. The 3D CE/SE method with the first accuracy has been deduced. The accuracy and efficiency of the proposed CE/SE method have been investigated, using the benchmark problems. (2) The hybrid particle level set method has been made appropriate and extended for capturing the mass interface of multiphase flows in porous media, and the numerical method for level set function calculated has been formulated. (3) The closed equations for multiphase flow in porous medium has been developed, adept to both the Darcy flow and non-Darcy flow, getting over the limitation of Reynolds number to the calculation. It is found that Darcy number has a decisive influence on pressure as well as velocity given the Darcy number. (4) The new Euler scheme for numerical simulations of multiphase flows in porous medium has been proposed, which is efficient and can accurately capture the mass interface. The artificial compressibility method has been used to couple the velocities and pressure. It is found that the Darcy number has determinant effects on the numerical convergence and stability. In terms of the different Darcy numbers, the coefficient of artificial compressibility and the time step have been obtained. (5) The time scale of the critical instability for critical CO2 in the saline aquifer has been found, which is comparable with that of completely CO2 dissolved saline aquifer. (6) The concept model for CO2 multiphase flows in the saline aquifer has been configured, based on the temperature, pressure, porosity as well as permeability of the field site .Numerical simulation of CO2 hydrodynamic trapping in saline aquifers has been performed, applying the proposed CE/SE method. The state for CO2 has been employed to take into account realistic reservoir conditions for CO2 geological sequestration. The geological heterogeneity has been sufficiently treated , using the geostatistical model. (7) It is found that the Rayleigh-Taylor instability phenomenon, which is associated with the penetration of saline fluid into CO2 fluid in the direction of gravity, has been observed in CO2 multiphase flows in the saline aquifer. Development of a mushroom-type spike is a strong indication of the formation of Kelvin-Helmholtz instability due to the developed short wavelength perturbations present along the interface and parallel to the bulk flow. Additional key findings: the geological heterogeneity can distort the flow convection. The ascending of CO2 can induce the persistent flow cycling effects. The results show that boundary conditions of the field site have determinant effects on the transformation and motion of CO2 in saline aquifers. It is confirmed that the proposed method and numerical model has the reliability to simulate the process of the hydrodynamic trapping, which is the controlling mechanism for the initial period of CO2 storage at time scale of 100 years.