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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{2., Qingdao 2.6071, china 2. department of chemistry, tsinghua university, Beijing 100084, china 3. department of Physics, Qingdao{2., Qingdao 2.6071, china 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 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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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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Potential energy surfaces for low-lying electronic states of SO_2

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Science china chemistry 2006年第4期49卷 289-295页

作者： LI Anyang1, SUO Bing2. WEN Zhenyi2.& WANG Yubin2.1. Shanxi Key Laboratory of Physico-inorganic chemistry, department of chemistry, Northwest university, Xi’an 710069, china 2. Institute of Modern Physics, Northwest university, Xi’an 710069, china 1. Shanxi Key Laboratory of Physico-inorganic chemistry Department of Chemistry Northwest University Xi’an 710069 China 2. Institute of Modern Physics Northwest University Xi’an 710069 China

The potential energy surfaces for the nine low-lying electronic states of SO2.have been constructed by using the multi-reference second order perturbation theory (MRPT2. with the basis set cc-pVTZ. The optimized geometries and the adiabatic excitation energies of these states are in good agreement with experiments and previous calculations. The crossings and avoided crossings dis- played in the potential energy surfaces are expounded.

关键词： cross of PES, MRPT2. SO2 (sulfur dioxide).

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A new orthogonality relationship for orthotropic thin plate theory and its variational principle

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Science china(Physics,Mechanics & Astronomy) 2005年第3期48卷 371-380页

作者： LUO Jianhui 1 , LONG Yuqiu 2.& LIU Guangdong 1 1. College of Civil Engineering, Hunan university, Changsha 410082. china 2.{2. of Civil Engineering, tsinghua university, Beijing 100084, china 1. College of Civil Engineering Hunan University 410082 Changsha China 2. department of Civil Engineering Tsinghua University 100084 Beijing China

The thought how dual vectors are constructed in a new orthogonality relationship for theory of elasticity is generalized into orthotropic thin plate bending problems by using the analogy theory between plane elasticity problems and plate bending problems. Dual differential equations are directly obtained by using a mixed variables method. A dual differential matrix to be derived possesses a peculiarity of which principal diagonal sub-matrixes are zero matrixes. Two independently and symmetrically orthogonality sub-relationships are discovered. By using the integral form for elastic bending theory of orthotropic thin plate the orthogonality relationship is demonstrated. By selecting felicitous dual vectors a new orthogonality relationship for theory of elasticity can be generalized into elastic bending theory of orthotropic thin plate. By using the integral form a variational principle which is relative to differential form and a whole function expression are proposed.

关键词： theory of elasticity, thin plate theory, dual vectors, orthogonality relationship, orthotropic, variational principle.

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Molecular modeling and spectroscopic studies on the binding of guaiacol to human immunoglobulin

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Science china chemistry 2006年第6期49卷 550-559页

作者： HE Wenying1,2. YAO Xiaojun1, LIU Pengjun2. GAO Zhenxia2.& HU Zhide1 1. department of chemistry, Lanzhou{2., Lanzhou 730000, china 2. department of chemistry, Hainan Normal{2., Hainan 571158, china 1. department of chemistry Lanzhou University Lanzhou 730000 China 2. department of chemistry Hainan Normal University Hainan 571158 China

The fluorogenic property of guaiacol was exploited for the first time to analyze the interaction with target protein as a probe by molecular modeling, fluorescence, circular dichroism (CD) and Fourier transform infrared (FT-IR) spectroscopy. Molecular docking was performed to reveal the possible binding mode or mechanism and suggested that guaiacol can strongly bind to human immu- noglobulin (HIgG). It is considered that guaiacol binds to HIgG mainly by a hydrophobic interaction and there are two hydrogen bond interactions between the drug and the residues LEU 80 and ASP 65, which is in good agreement with the results from the experimental thermodynamic parameters (the enthalpy change △H0 and the entropy change △S0 were calculated to be 65.55 kJ·mol-1 and 132.95 J·mol-1·K-1 according to the Vant’ Hoff equation). Data obtained by the fluorescence spectroscopy indicated that binding of guaiacol with HIgG leads to dramatic enhancement in the fluorescence emission intensity along with significant occurrence of efficient Frster resonance energy transfer (FRET) from the residue of HIgG to the protein bound guaiacol. From the low value of fluorescence anisotropy (r = 0.06), it is argued that the probe molecule is located in the motionally unrestricted environment of the protein. The alterations of protein’s secondary structure in the presence of guaiacol in aqueous solution were quantitatively calculated by the evidences from FT-IR and CD spectroscopes.

关键词： guaiacol, human immunoglobulin, molecular modeling, fluorescence enhancement, Fourier transform infrared (FT-IR) spectroscopy, circular dichroism (CD).

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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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Electric-stimulus rate encoding algorithm of Mandarin tonal information in cochlear implant

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Progress in Natural Science:Materials International 2006年第12期16卷 1315-1321页

作者： GUAN Tian~1, GONG Qin~1 and YE Datian~2.*(1. department of Biomedical Engineering, tsinghua university, Beijing 100084,{2. 2. Research Center of Biomedical Engineering, Graduate School at Shenzhen, tsinghua university, Shenzhen 518055,{2.) [a]department of Biomedical Engineering Tsinghua University Beijing China [b]Research Center of Biomedical Engineering Graduate School at Shenzhen Tsinghua University Shenzhen China

The modern multi-channel cochlear implants usually extract and encode the temporal envelope cues. This kind of algorithms can hardly satisfy the users who speak tonal languages, such as Mandarin. Many studies have tried to enhance the recognition ability of Mandarin through encoding tonal information and made suggestions to frequency-modulate the fixed pulse-rate carrier with the extracted tonal information based on the rate-pitch theory in electric hearing. However, how to encode and deliver the tonal information such as F_0by changing electric-stimulus rate has not got further study in clinical electric-stimulus mode. The present paper focuses on this matter by piecewise calculating the appreciable electric-stimulus rates. Then an electric-stimulus encoding algorithm of Mandarin tone is brought forward and testified through acoustic simulations. Such conclusion can be drawn that this algorithm of electric-stimulus rate could convey tonal information well and help to enhance the Mandarin speech recognition ability.

关键词： cochlear implant tone fundamental frequency electric-stimulus rate.

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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, Beijing Normal{2., Beijing 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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Surface effects of monolayer-protected gold nanoparticles on the redox reactions between ferricyanide and thiosulfate

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Science china chemistry 2005年第5期48卷 424-430页

作者： LI Di1, SUN Chunyan1, HUANG Yunjie1, LI Jinghong1,2.& CHEN Shaowei3 1. State Key Laboratory of Electroanalytical chemistry, Changchun Institute of Applied chemistry, Chinese Academy of Sciences, Changchun 13002.,{2. 2. department of chemistry, tsinghua university, Beijing 100084,{2. 3. department of chemistry, university of California, Santa Cruz, Santa Cruz, CA 95064, USA 1. State Key Laboratory of Electroanalytical chemistry Changchun Institute of Applied chemistry Chinese Academy of Sciences 130022 Changchun China 2. department of chemistry Tsinghua University 100084 Beijing China 3. department of chemistry University of California 95064 Santa Cruz Santa Cruz CA USA

Electron transfer through the self-assembled monolayers (SAMs) on gold nanopar-ticles is investigated by using the monolayer protected gold nanoclusters (MPCs) as elec-tron-transfer mediators. 3-Mercaptopropionic acid (MPA) and 11-meraptoundecanoic acid (MUA) MPCs were employed to catalyze the redox reaction between potassium ferricyanide and sodium thiosulfate. The catalytic mechanism was proposed that the MPCs act as diffusing elec-tron-mediators and electron transfers to and from the MPCs surface. Therefore the electron transfer rate through the capping layers would be proportional to the MPCs catalyzed reaction rate, which was monitored by the UV absorbance of ferricyanide. The calculated apparent rate constant was orders of magnitude smaller than that of the maximum of tunneling current, which was attributed to the splited energy level of the nanoscale particles.

关键词： electron transfer, three-dimensional self-assembled monolayers, redox reaction, electron transfer mediator, surface effect.

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