ELECTROCHEMICAL INVESTIGATION OF LIQUID/LIQUID SYSTEMS USING VARIOUS ORGANIC SOLVENTS

The potential windows of the system water/pure solvent (W/P) and water/solvent mixtures(W/S) have been investigated by cyclic voltammetry with solvents whose dielectric constants lie between 5.87 and 34.82. In the presence of LiCI in the aqueous phase and tetrabutytammoniumtetraphenylborate(TBATPB) in the organic phase, the systems water/allyl iso-thiocyanate (W/AIT) and water/nitrobensene (W/NB) show a same wide epotential window. thermodynamic parameters of ion transfer W/AIT interface were determined. In systems of W/P and V/S the influence solvent effect on the standard gibbs energies of transfer of was discussed.

液/液界面新溶剂体系的电化学研究

用循环伏安法测定了离子在水-异硫氰酸烯丙脂(AIT)体系中的标准转移Gibbs能△_o~w G_(tr,i)~0。对含有AIT的混合溶剂的研究,发现了一系列电位窗比较宽的水/有机溶剂体系,讨论了溶剂效应对△_o~w G_(tr,i)~0的影响。

胆碱类药物的液液界面电化学研究

用循环线性电流扫描计时电位法(CLC)、循环伏安法(CV)和微分脉冲伏安法(DPV)研究了五种胆碱类药物在水/硝基苯界面(W/NB)上的转移行为.在水相溶液呈碱性时,观察到了伴有不可逆水解反应的相转移过程.讨论了药物结构中的取代基效应,并依据离子转移的标准 Gibbs 能△_o~wG_(tr)~o 度量了取代基的疏水性效应及药物的脂溶性.

CIMS设计过程中存在的一些问题及解决方案

提出了一种新的集成的I2 DEF方法 ,并介绍了与之配套的设计开发工具 ,用以支持大型复杂信息系统的设计与开发 ,它可以成功地解决计算机集成制造系统设计开发过程中遇到的许多问题。本文指出了我国CIMS工程存在的问题 ,分析了这些问题产生的原因 ,并结合企业实际给出了应用I2 DEF方法的解决方案。

对象互操作的行为模型

对象互操作表达了一组对象在完成某一任务时的动态协作关系，对象互操作的行为描述与抽象是支持面向应用对象互操作的基础．对此，提出一种活动模型作为描述对象互操作行为的方法．该方法以一阶时态逻辑为基础，表达了互操作对象之间交换消息的时态顺序和不同活动之间的行为关系．在该方法中，提出了活动特化和活动聚合两种行为抽象机制，实现了对象互操作行为的复用．最后讨论了给定论域的类模式和活动模式的一致性集成问题。

基于广义正交多项式迭积微分算子的地震波场数值模拟研究

Seismic Numerical Modeling is one of bases of the Exploratory Seismology and Academic Seismology, also is a research field in great demand. Essence of seismic numerical modeling is to assume that structure and parameters of the underground media model are known, simulate the wave-field and calculate the numerical seismic record that should be observed. Seismic numerical modeling is not only a means to know the seismic wave-field in complex inhomogeneous media, but also a test to the application effect by all kinds of methods. There are many seismic numerical modeling methods, each method has its own merits and drawbacks. During the forward modeling, the computation precision and the efficiency are two pivotal questions to evaluate the validity and superiority of the method. The target of my dissertation is to find a new method to possibly improve the computation precision and efficiency, and apply the new forward method to modeling the wave-field in the complex inhomogeneous media. Convolutional Forsyte polynomial differentiator (CFPD) approach developed in this dissertation is robust and efficient, it shares some of the advantages of the high precision of generalized orthogonal polynomial and the high speed of the short operator finite-difference. By adjusting the operator length and optimizing the operator coefficient, the method can involve whole and local information of the wave-field. One of main tasks of the dissertation is to develop a creative, generalized and high precision method. The author introduce convolutional Forsyte polynomial differentiator to calculate the spatial derivative of seismic wave equation, and apply the time staggered grid finite-difference which can better meet the high precision of the convolutional differentiator to substitute the conventional finite-difference to calculate the time derivative of seismic wave equation, then creating a new forward method to modeling the wave-field in complex inhomogeneous media. Comparing with Fourier pseudo-spectral method, Chebyshev pseudo-spectral method, staggered- grid finite difference method and finite element method, convolutional Forsyte polynomial differentiator (CFPD) method has many advantages: 1. Comparing with Fourier pseudo-spectral method. Fourier pseudo-spectral method (FPS) is a local operator, its results have Gibbs effects when the media parameters change, then arose great errors. Therefore, Fourier pseudo-spectral method can not deal with special complex and random heterogeneous media. But convolutional Forsyte polynomial differentiator method can cover global and local information. So for complex inhomogeneous media, CFPD is more efficient. 2. Comparing with staggered-grid high-order finite-difference method, CFPD takes less dots than FD at single wave length, and the number does not increase with the widening of the studying area. 3. Comparing with Chebyshev pseudo-spectral method (CPS). The calculation region of Chebyshev pseudo-spectral method is fixed in , under the condition of unchangeable precision, the augmentation of calculation is unacceptable. Thus Chebyshev pseudo-spectral method is inapplicable to large area. CFPD method is more applicable to large area. 4. Comparing with finite element method (FE), CFPD can use lager grids. The other task of this dissertation is to study 2.5 dimension (2.5D) seismic wave-field. The author reviews the development and present situation of 2.5D problem, expatiates the essentiality of studying the 2.5D problem, apply CFPD method to simulate the seismic wave-field in 2.5D inhomogeneous media. The results indicate that 2.5D numerical modeling is efficient to simulate one of the sections of 3D media, 2.5D calculation is much less time-consuming than 3D calculation, and the wave dispersion of 2.5D modeling is obviously less than that of 3D modeling. Question on applying time staggered-grid convolutional differentiator based on CFPD to modeling 2.5D complex inhomogeneous media was not studied by any geophysicists before, it is a fire-new creation absolutely. The theory and practices prove that the new method can efficiently model the seismic wave-field in complex media. Proposing and developing this new method can provide more choices to study the seismic wave-field modeling, seismic wave migration, seismic inversion, and seismic wave imaging.

通过第一性原理计算研究内地核的结构与成分

The determination of the composition and structure of the Earth’s inner core has long been the major subject in the study of the Earth’s deep interior. It’s widely believed that the Earth’s core is formed by iron with a fraction of nickel. However, light elements must exist in the inner core because the earth core is less dense than pure iron-nickel alloy (~2-3% in the solid inner core and ~6-7% in the liquid outer core). The questions are what and how much light element is there in the iron-nickel alloy. Besides the composition, the crystal structure of the iron with or without light element is also not well known. According to the seismological observations, the sound waves propagate 3-4% faster along the spin axis than in the equatorial plane. That means the inner core is anisotropic. The densest structure of iron-nickel alloy should be h.c.p structure under the very high pressures. However, the h,c,p structure does not propagate waves anisotropic ally. Then what is the structure of the iron-nickel alloy or the iron-nickle-light element alloy. In this study, we tried to predict the composition and the structure of the inner core through ab initio calculation of the Gibbs free energy, which is a function of internal energy, density and entropy. We conclude that the h.c.p structure is more stable than the b.c.c structure under high pressure and 0 K, but with the increase of temperature, the free energy of the b.c.c structure is decreasing much faster than the h.c.p structure caused by the vibration of the atomics, so the b.c.c structure is more stable at high temperatures. With the addition of light elements (S or Si or both), the free energy of b.c.c. decreases even faster, about 3at% of Si not only explains why the inner core is about 2-3 % lighter than the iron-nickle alloy, but also reasons why the inner core is anisotropic, since the b.c.c. structure becomes more stable than the h.c.p structure at 5500-6000K and b.c.c. is anisotropic in propagating seismic waves. Therefore, we infer that the inner core of the earth is formed by b.c.c iron and a fraction of nickel plus ~3at.% Si, with a temperature higher than 5500K, which is consistent with the studies from other approaches.

超参数控制下的波阻抗约束反演

The seismic survey is the most effective geophysical method during exploration and development of oil/gas. As a main means in processing and interpreting seismic data, impedance inversion takes up a special position in seismic survey. This is because the impedance parameter is a ligament which connects seismic data with well-logging and geological information, while it is also essential in predicting reservoir properties and sand-body. In fact, the result of traditional impedance inversion is not ideal. This is because the mathematical inverse problem of impedance is poor-pose so that the inverse result has instability and multi-result, so it is necessary to introduce regularization. Most simple regularizations are presented in existent literature, there is a premise that the image(or model) is globally smooth. In fact, as an actual geological model, it not only has made of smooth region but also be separated by the obvious edge, the edge is very important attribute of geological model. It's difficult to preserve these characteristics of the model and to avoid an edge too smooth to clear. Thereby, in this paper, we propose a impedance inverse method controlled by hyperparameters with edge-preserving regularization, the inverse convergence speed and result would be improved. In order to preserve the edge, the potential function of regularization should satisfy nine conditions such as basic assumptions edge preservation and convergence assumptions etc. Eventually, a model with clear background and edge-abnormity can be acquired. The several potential functions and the corresponding weight functions are presented in this paper. The potential functionφLφHL andφGM can meet the need of inverse precision by calculating the models. For the local constant planar and quadric models, we respectively present the neighborhood system of Markov random field corresponding to the regularization term. We linearity nonlinear regularization by using half-quadratic regularization, it not only preserve the edge, and but also simplify the inversion, and can use some linear methods. We introduced two regularization parameters (or hyperparameters) λ2 and δ in the regularization term. λ2 is used to balance the influence between the data term and the transcendental term; δ is a calibrating parameter used to adjust the gradient value at the discontinuous position(or formation interface). Meanwhile, in the inverse procedure, it is important to select the initial value of hyperparameters and to change hyperparameters, these will then have influence on convergence speed and inverse effect. In this paper, we roughly give the initial value of hyperparameters by using a trend- curve of φ-(λ2, δ) and by a method of calculating the upper limit value of hyperparameters. At one time, we change hyperparameters by using a certain coefficient or Maximum Likelihood method, this can be simultaneously fulfilled with the inverse procedure. Actually, we used the Fast Simulated Annealing algorithm in the inverse procedure. This method overcame restrictions from the local extremum without depending on the initial value, and got a global optimal result. Meanwhile, we expound in detail the convergence condition of FSA, the metropolis receiving probability form Metropolis-Hasting, the thermal procession based on the Gibbs sample and other methods integrated with FSA. These content can help us to understand and improve FSA. Through calculating in the theoretic model and applying it to the field data, it is proved that the impedance inverse method in this paper has the advantage of high precision practicability and obvious effect.

Heat capacity enhancement and thermodynamic properties of nanostructured amorphous SiO2

The heat capacity of nanostructured amorphous SiO2 (na-SiO2) has been measured by adiabatic calorimetric method over the temperature range 9-354 K. TG and differential scanning calorimeter (DSC) were also employed to determine the thermal stability. Glass transition temperature (T-g) for the two same grain sizes with different specific surface of naSiO(2) samples and one coarse-grained amorphous SiO2 (ca-SiO2) sample were determined to be 1377, 1397 and 1320 K, respectively. The low temperature experimental results show that there are significant heat capacity (C-P) enhancements among na-SiO2 samples and ca-SiO2. Entropy, enthalpy, Gibbs free energy and Debye temperature (theta (D)) were obtained based on the low temperature heat capacity measurement of na-SiO2. The Cp enhancements of na-SiO2 were discussed in terms of configurational and vibrational entropy. (C) 2001 Elsevier Science B.V. All rights reserved.

组织中的规则行为：合法性、个体差异的认同-内化作用

This study employed the compliance, identification, and internalization model of attitude change to explore the mechanism of rule-following behaviors in organizations. The objectives of this study were to examine the effects of individual utilitarianism and formalism on rule compliance, deference and rule-breaking behaviors, and the relationships between legitimacy, organizational identification, and value internalization. I surveyed 262 employees from a high-tech corporation in Beijing. After Confirmative Factor Analysis, Regression Analysis, and Structural Equation Modeling, I summarized main conclusions as follow. First, rule legitimacy and organizational identification have different effects on different rule behaviors. Perceived rule legitimacy and organizational identification have direct positive effect on rule deference. But the effects of legitimacy on rule-compliance and rule-breaking are moderated by organizational identification and value internalization. Only under high identification or value congruence with organization, could legitimacy perception predict rule compliance and breaking. Second, individual formalism (IF) has positive effect on rule compliance. IF’s positive effect on rule deference only appear under high value congruence between individuals and organization. Third, organizational identification works as a “valve” in the relationship between individual viewpoints and rule-breaking. Organizational identification turns off the tendency of utilitarianism to break rules, and turns on the tendency of formalism to inhibit rule-breaking. Forth, attitudinal and behavioral facets of utilitarianism and formalism have different influences on rule-following behaviors. Only individuals who are both attitudinal and behavioral formalists show deference to rules, while formalism as behavioral tendency predicts less rule-breaking. Fifth, innovation behaviors coexist independently with compliance and deference to rules. But the division between innovation and rule-breaking is obscure. Organizational identification facilitate both rule following and innovation. Sixth, women comply with rules more than men do, while men break more rules than women do. More aged people develop deeper identification with their organizations, and higher deference to rules. Individuals with higher education are fewer formalists, and accordingly defer to rules less and break more.