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Study on the two and three-parameter working stability regions of 3Y-TZP suspension

Science china(Technological Sciences) 2006年第5期49卷 547-568页

作者： CHEN Youqiang1, 2. ZHANG Xinni3, CHEN Sha’ou3 & QI Ping3 1. department of chemistry, Qingdao University, Qingdao 2.6071,{2. 2. department of chemistry, Tsinghua University, beijing 100084,{2. 3. department of Physics, Qingdao University, Qingdao 2.6071,{2. 1. department of chemistry Qingdao University Qingdao 266071 China 2. department of chemistry Tsinghua University Beijing 100084 China 3. department of Physics Qingdao University Qingdao 266071 China

We determined the variation tendency of viscosity (η) at various solids load- ing (α) for 3Y-TZP suspension as a function of dispersant concentration (Cw) using vis- cosity measurement, measured the diameter of particles as a function of Cw in very dilute suspension using light scattering method, and obtained the surface features of the sedi- ment of suspension with different Cw using SEM. We also discussed the influence of the microstructure of adsorbed polymer layers on particles and their interactions in the dis- persing medium on the stability of suspension. Then two different stable states and two different unstable states for 3Y-TZP suspension were given. Accordingly, the (Cw, η), (Cw, α), and (α, η) two-parameter, and (Cw, α, η) three-parameter stability maps were con- structed. Based on the DLVO theory calculations, the dispersant concentration, particle distance (r), and interparticle potential energy (VT) maps with various solids loading for 3Y-TZP aqueous suspension were also constructed. In (Cw, r) two-parameter coordinate system, the stable motion region map for particles was established. The Cw, α, and VT,max (the highest potential energy) surface of the potential barrier map was obtained through calculation and simulation on the basis of the surfaces of Cw, r, VT maps introduced above. The (Cw, α) two-parameter stability map was then obtained from the Cw, α, VT,max map. The results showed that this theoretical map can qualitatively prove the experimentally obtained results—the existence of different dispersed states of particles in suspension system and the variation tendency of suspension stability with changing each parame- ter—were reasonable.

关键词： 3Y-TZP, suspension, stability, DLVO theory, interparticle potential energy.

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Density-functional formula for strongly correlated systems

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Progress in Natural Science:Materials International 2005年第5期15卷 395-401页

作者： WANG Huaiyu1*, HAN Rushan2.and CHEN Nanxian1(1. department of Physics, Tsinghua University, beijing 100084,{2. 2. department of Physics, Peking University, beijing 100871,{2.) department of Physics Tsinghua University Beijing 100084 China department of Physics Peking University Beijing 100871 China

Density functional method is applied for strongly correlated systems. Based on the assumption that the systems are composed of electrons in singly-occupied orbitals and those in doubly-occupied orbitals, a set of self-consistent equations are obtained by standard variation procedure. The equations consist of two parts. One part is to solve the wave functions of the electrons in singly-occupied orbitals and the other is to solve the wave functions of the electrons in doubly-occupied orbitals. The physical meanings of the terms appearing in the equations are discussed.

关键词： density-functional theory strongly correlated systems doubly-occupied orbital two-particle wave function self-consistent equations.

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Parameter estimation for whole-body kinetic model of FDG metabolism

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Progress in Natural Science:Materials International 2006年第11期16卷 1164-1170页

作者： CUI Yunfeng~1, BAI Jing~1**, CHEN Yingmao~2.and TIAN Jiahe~2.1. department of Biomedical Engineering, Tsinghua University, beijing 100084,{2. 2. department of Nuclear Medicine, General Hospital of PLA, beijing 100853,{2.) [a]department of Biomedical Engineering Tsinghua University Beijing China [b]department of Nuclear Medicine General Hospital of PLA Beijing China

Based on the radioactive tracer [ ~ 18 F]2.fluoro-2.deoxy-D-glucose （FDG）, positron emission tomography （PET）, and compartment model, the tracer kinetic study has become an important method to investigate the glucose metabolic kinetics in human body. In this work, the kinetic parameters of three-compartment and four-parameter model for the FDG metabolism in the tissues of myocardium, lung, liver, stomach, spleen, pancreas, and marrow were estimated through some dynamic FDG-PET experiments. Together with published brain and skeletal muscle parameters, a relatively complete whole-body model was presented. In the liver model, the dual blood supply from the hepatic artery and the portal vein to the liver was considered for parameter estimation, and the more accurate results were obtained using the dual-input rather than the single arterial-input. The established whole-body model provides the functional information of FDG metabolism in human body. It can be used to further investigate the glucose metabolism, and also be used for the simulation and visualization of FDG metabolic process in human body.

关键词： compartment model FDG PET parameter estimation.

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Theoretical study on thermal decomposition of azoisobutyronitrile in ground state

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Science china chemistry 2004年第5期47卷 373-380页

作者： SUN Chengke1,2. ZHAO Hongmei1 & LI Zonghe1 1. department of chemistry, {2. Normal University, {2. 100875, china 2. department of chemistry, Qujing Normal College, Qujing 655000, china 1. department of chemistry Beijing Normal University 100875 Beijing China 2. department of chemistry Qujing Normal College 655000 Qujing China

The thermal decomposition mechanisms of azoisobutyronitrile (AIBN) in the ground state have been investigated systematically. Based on the potential energy surfaces (PES) of various possible dissociation paths obtained using the semiempirical AM1 method with partial optimization, the density function theory B3LYP/6-311G* method was employed to optimize the geometric parameters of the reactants, the intermediates, the products and the transition states, which were further confirmed by the vibrational analysis. The obtained results show that the re- action process of the two-bond (three-body) simultaneous cleavage Me2.CN)C─ N=N─ C(CN)Me2. 2.e2.CN)C?+N2.is much more favorable than the reaction process of the two one- bond asynchronous cleavage Me2.CN)CN=N─C(CN)Me2.? Me2.CN)CN=N?+ Me2.CN)C?? Me2.CN)C?+ N2. It was suggested that the electron shrinking effect of double bond (─N=N─) in AIBN and the stabilities of the Me2.CN)C?radical as well as N2.molecule are main factors of leading to the reaction proceeding in the former pathway. The calculation results were consistent with all the experimental facts.

关键词： azoisobutyronitrile, radicals, thermal decomposition, density function theory (DFT).

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Research progress in synthesis and catalysis of polyoxometalates

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Progress in Natural Science:Materials International 2005年第5期15卷 385-394页

作者： GONG Yun1, HU Changwen1* and LIANG Hong2.1. department of chemistry, School of Science, the Institute for Chemical Physics, {2. Institute of Technology, {2. 100081, china 2. Chemical Industry Press, {2. 10002., china) department of chemistry School of Science the Institute for Chemical Physics Beijing Institute of Technology Beijing 100081 China Chemical Industry Press Beijing 100029 China

Recent progress in the synthetic chemistry and catalysis of polyoxometalates (POMs) is reviewed. The novel POMs and their derivatives emerging in nearly three years (2.02.2.04) are introduced, including POMs with novel structure, POMs-organic hybrid compounds and host-guest complexes. Our review is focused on the elaboration of POMs' supramolecular chemistry.

关键词： polyoxometalates hybrid host-guest structure supramolecule catalysis.

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Approach to synthesis of novel chiral 3-chloro-2.5H)- furanone and its application in asymmetric reactions

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Chinese Science Bulletin 2000年第8期45卷 711-716页

作者： HUANG Hui & CHEN Qinghua1. department of chemistry, Tonghua Teacher’s College, Tonghua 134002.{2. 2. department of chemistry, beijing Normal University, beijing 100875,{2. department of chemistry Tonghua Teacher’s College Tonghua China department of chemistry Beijing Normal University Beijing China

The synthetic method of the novel chiral synthon, 5-/-menthyloxy-3-chloro-2.(5H)-furanone 5a and its application in asymmetric reactions were investigated. 5a is easily obtained in highly optical purity, and acts as a stable acceptor of Michael addition with oxygen nucleophiles in tandem double Michael addition / internal nucieophilic substitution to offer the spiro-cyclopropane derivative containing four stereogenic centers 8, which it is difficult to obtain by routine methods. The synthetic methods for 5a and 8 are reported in detail and the new compounds are identified on the basis of their analytical data and spectroscopic data, such as UV, IR, H NMR,13 C NMR, MS and elementary analysis. The absolute configuration of the interesting spiro-cyclopropanes, spiro [1-chloro-4-(/-menthyloxy)-5-oxo-6-oxa-biscyclo[3.1.0]hexane-2.3i(4’-/-menthyloxy-5’-/-menthyloxy- butyrolactone)] 8 was established by X-ray crystallography. This result can provide important synthetic strategy in synthesis of some complex

关键词： new chiral synthon. 5-l-menthyloxy-3-chloro-2.(5H)-furanone absolute configuration spiro-cyclopropane derivative containing multiple chiral centers.

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A preliminary study on vegetation-erosion dynamics and its applications

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Science china Earth Sciences 2005年第5期48卷 689-700页

作者： WANG Zhaoyin 1,2., WANG Guangqian 1 , LI Changzhi 1 & WANG Feixin 1 1. department of Hydraulic Engineering, Tsinghua University, beijing 100084,{2. 2. International Research and Training Center on Erosion and Sedimentation, beijing 100084,{2. 1. department of Hydraulic Engineering Tsinghua University 100084 Beijing China 2. International Research and Training Center on Erosion and Sedimentation 100084 Beijing China

Vegetation-erosion dynamics is a new interdisciplinary science, studying the laws of evolution of watershed vegetation under the action of various ecological stresses. Introducing a qualitative expression of ecological stresses in this paper, the present authors establish the cou- pled differential equations for the vegetation-erosion process and derive a theoretical solution. The model is applied to the Anjiagou watershed on the Loess Pateau and the Xiaojiang water- shed and its sub-watersheds on the Yunnan Plateau. The calculated results agree well with the vegetation development processes. Abstracted from the differential equations the so-called vegetation-erosion chart is worked out, with which we can predict the development trend of vegetation under no human stresses. It is demonstrated that the erosion control is important for vegetation development and reforestation must be a long-term strategy. On the Yunnan Plateau with relatively high precipitation and temperature, vegetation can be greatly improved if erosion is controlled. On the dry and cold Loess Pateau suffering from high rate of soil erosion, however, vegetation can effectively control erosion but erosion reduction exhibits low effectiveness on vegetation development. Vegetation in the area is not stable and management is always needed to maintain the vegetation.

关键词： vegetation-erosion dynamics, human activities, coupled differential equations, erosion control, vigor ofvegetation.

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Preparation of MWNTs/Al_2._3 composites and their mechanical and electrical properties

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Science china(Technological Sciences) 2005年第6期48卷 622-631页

作者： FAN Jinpeng1,2. ZHAO Daqing1,2. XU Zening1,2.& WU Minsheng1,2.1. department of Mechanical Engineering, Tsinghua University, beijing 100084,{2. 2. Key Laboratory for Advanced Manufacturing by Materials Processing Technology, Tsinghua University, beijing 100084,{2. 1. department of Mechanical Engineering Tsinghua University 100084 Beijing China 2. Key Laboratory for Advanced Manufacturing by Materials Processing Technology Tsinghua University 100084 Beijing China

The mechanical and electrical properties of MWNTs/Al2.3 composite prepared fabricated by hot pressing are investigated. The relation between properties and microstructure of composites is also discussed. With 4wt% MWNTs as reinforcement, the fracture toughness of composite obtained reaches 5.55 MPa·m1/2. which is 80% higher than that of pure Al2.3 obtained in the same conditions. The main toughening mechanism is CNTs’ pinning alumina grain boundaries, and the pullout of CNTs takes effect also. Through adding 2.t% MWNTs and altering the mix method, the fracture toughness of the composite obtained is 3.97 MPa·m1/2. Furthermore, the electrical resistivity is as low as 8.4×10?3 ?·m, decreasing by 14 orders of magnitude compared with pure alumina ceramics. The function of CNTs in composite is related to the distribution state of CNTs in composite, and the distribution state of CNTs in matrix is dependent on preparation procedures.

关键词： MWNTs, alumina, composite, fracture toughness, electrical properties.

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Solving the input data in error correc-tion of optical fabrication by finite Fourier coefficient algorithm

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Science china(Technological Sciences) 2006年第1期49卷 50-60页

作者： CHENG Haobo1,2. SUN Guozheng3 & FENG Zhijing2.1. department of Optical Engineering, beijing Institute of Technology, beijing 100081, china 2. department of Precision Instruments and Mechanology, Tsinghua University, beijing 100084, china 3. china North Industries Group Corporation, beijing 100089, china 1. department of Optical Engineering Beijing Institute of Technology Beijing 100081 China 2. department of Precision Instruments and Mechanology Tsinghua University Beijing 100084 China 3. china North Industries Group Corporation Beijing 100089 China

A free-form lens (FFL) is a special surface that is difficult to be fabricated. FFL are usually fabricated by computer-controlled optical surfacing (CCOS) technique. During CCOS, the material removal amount is determined by the unit removal function (URF) convoluting with the input data――the dwell time. When the removal amount and the URF are known, how to solve the input data involves the special algorithm――deconvolution. Usually, the input data are solved by virtue of low pass filter or iterative methods. However, an approximation solution would destroy the machining stability nec-essary to perform precisely CCOS. In this paper, to solve the input data, a new method that is based on the finite Fourier coefficient is put forward. It can give a continuous and accurate solution for fabricating choice. Several parameters are simulated, which influ-ence the process of CCOS, and evaluating on the effect of the method is also carried out. Experimental results verify that this method is suitable for guiding the manufacturing of high precision FFL.

关键词： optical fabrication, computer controlled optical surfacing, free-form lens, finite Fourier coefficient, error correction.

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Density functional study on enantioselective reduction of keto oxime ether with borane catalyzed by oxazaborolidine

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Science china chemistry 2006年第4期49卷 296-307页

作者： LI Ming1, ZHENG Wenxu2.& TIAN Anmin2.1. department of chemistry, Southwest-{2. Normal University, Chongqing 400715, china 2. department of chemistry, Sichuan University, Chengdu 610064, china 1. department of chemistry Southwest-China Normal University Chongqing 400715 China 2. department of chemistry Sichuan University Chengdu 610064 China

The enantioselective reduction of keto oxime ether with borane catalyzed by oxazaborolidine is discussed by the density functional theory (DFT) method. The main intermediates and transition states for this reaction are optimized completely at the B3LYP/6-31g(d) level, and the transition states are verified by vibrational modes. As shown, the chirality-controlled steps for this re- action are the hydride transfer from borane to carbonyl carbon and oxime carbon of keto oxime ether, and the chirality for the reduced products is determined in these two reaction steps. In all examined reaction paths, the first hydride is transferred via a six-membered ring and the second hydride via a five-membered ring or a four-membered ring.

关键词： keto oxime ether, oxazaborolidine, enantioselective reduction, DFT.

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