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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 1.0084, 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 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,{2., china 2. department of Physics, Peking university, beijing 100871, china) 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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A MESSAGE-DRIVING FORMALISM FOR MODELING AND SIMULATION OF MULTI-AGENT SUPPLY CHAIN SYSTEMS

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Journal of Systems Science and Systems Engineering 2011年第4期20卷 385-399页

作者： Wenzhe TAN1 Yueting CHAI2.Yi LIU3 1department of Automation, tsinghua university, {2., 1.0084, china 2.0} of Automation, tsinghua university, {2., 1.0084, china 3department of Automation, tsinghua university, {2., 1.0084, china department of Automation Tsinghua University Beijing China

To acquire a competitive advantage in the expanding market, manufacturing enterprises should be able to manage their supply chains as effectively as possible. It is now becoming popular to model supply chains as multi-agent systems and use discrete event simulation to learn more about their behaviors or investigate the implications of alternative configurations. In order to enhance the computational efficiency and keep the simulation credibility, this paper proposes a message-driving formalism for the simulation of multi-agent supply chain systems. Through the message-driving formalism, the problem of shared variables is addressed and the parallel operation of agents is implemented. Simulation experiments with a prototype implementation show that the message-driving formalism is able to provide credible results in significantly less simulation time.

关键词： Supply chain multi-agent system modeling and simulation parallel discrete event simulation message-driving formalism

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Closed and endoreversible chemical oscillation

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Chinese Journal of chemistry 1994年第3期12卷 199-205页

作者： LI, Ru-Shengdepartment of chemistry,{2., beijing 1.0084, china department of chemistry Tsinghua University Beijing 100084 China

Based on a simple nonideal chemical reaction model, the closed system with reversible nonideal reactions and illumination is shown to be able to exhibit sustained oscillation. The essential points in the occurrence of such oscillations are the nonideality of reacting media, which gives rise to multiple chemical equilibria, and the energy flow through illumination and heat conduction, which gives rise to spontaneous transitions repeatedly between the multiple equilibrium states. During the oscillation, reacting media undergo only reversible chemical transformation and all irreversibilities are restricted to the coupling of the system to external world. This oscillation provides an example of the so-called endoreversible machine and a possible way to convert radiation energy of the light directly into mechanical energy.

关键词： Chemical oscillation closed system nonideality endoreversible machine illumination.

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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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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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SYNTHESIS OF NOVEL SOLUBLE AROMATIC POLYPYROMELLITIMIDE CONTAINING ORDERED 1,2.4-TRIAZINE IN THE MAIN CHAIN

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Chinese Journal of Polymer Science 2002年第3期20卷 219-224页

作者： Xiao-bing Yi Guo-shi Wu Feng-cai Lu department of chemistry{2., beijing 1.0084 china Institute of chemistry Chinese Academy of Sciences, beijing 100080, china Tsing Hua Univ Dept Chem Beijing 100084 Peoples R China Chinese Acad Sci Inst Chem Beijing 100080 Peoples R China

A new heat-resistant, soluble polymer, poly(phenyl-1,2.4-triazine imide), has been prepared via a two-step method of polycondensation of N,N'-bis(4-benzil)pyromellitimide and terephthalamidrazone in cresol, followed by curing at higher temperature. The rigid 1,2.4-triazine group increases the solubility of the polyimide so that the polymer is soluble in cresol, N-methyl-2.pyrrolidone (NMP), trifluoroacetic acid and concentrated sulfuric acid, etc. Thermogravimetric analysis (TGA) indicates that this novel polyimide has good thermal stability with a high decomposition temperature of 447degreesC in air and of 42. degreesC in N-2. It has a tensile strength of 107.4 MI'a with an elongation at break of around 7.6%.

关键词： polyimides N,N '-bis(4-benzil)pyromellitimide rigid-rod group 1,2.4-triazine

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SOME PROPERTIES OF LSQR FOR LARGE SPARSE LINEAR LEAST SQUARES PROBLEMS

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Journal of Systems Science & Complexity 2010年第4期23卷 815-821页

作者： Zhongxiao JIA department of Mathematical Sciences,tsinghua {2.,beijing 1.0084,china. department of Mathematical Sciences Tsinghua University

It is well-known that many Krylov solvers for linear systems,eigenvalue problems,andsingular value decomposition problems have very simple and elegant formulas for residual *** not only allow us to further understand the methods theoretically but also can be usedas cheap stopping criteria without forming approximate solutions and residuals at each step beforeconvergence takes *** for large sparse linear least squares problems is based on the Lanczosbidiagonalization process and is a Krylov ***,there has not yet been an analogouslyelegant formula for residual *** paper derives such kind of *** addition,the authorgets some other properties of LSQR and its mathematically equivalent CGLS.

关键词： CGLS krylov subspace lanczos bidiagonalization least squares lsqr normal 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,{2., china 2. department of Nuclear Medicine, General Hospital of PLA, beijing 100853, china) [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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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 1.0084,{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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