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Science china chemistry 2004年第3期47卷 251-256页

作者： JIANG Yinzhi1,2.& HU Weixiao1 1. department of Pharmaceutical Science, Zhejiang University of Technology, Hangzhou 310032. china 2. department of Applied chemistry, Zhejiang Institute of Science and Technology, Hangzhou 310033, china 1. department of Pharmaceutical Science Zhejiang University of Technology 310032 Hangzhou China 2. department of Applied chemistry Zhejiang Institute of Science and Technology 310033 Hangzhou China

The reaction of 3,6-di-(3-methyl-pyridin-2.yI)-s-tetrazine (DMPTZ, II) with CeIII salt [Ce(NO3)3 · 6H2.] generates a new ligand, N-(3-methyl-pyridin-2.yl)-formimidoyl-(3-methyl-pyridin-2.yl) hydrazone (L), and forms a new complex: a mononuclear complex [Ce(L)(NO3)2.(H2.)3] · NO3 (III). Crystal data for III: space group P-1, with a = 0.7133(4) nm, b = 1.1139(2. nm, c = 1.4572.3) nm, α= 102.13(2.°, β= 99.81(3)°, γ= 91.10(3)°, Z = 2. V = 1113.6(7) nm3, μ = 2.12. mm?1 and F(000) = 630. L acts as a tri-dentate chelating ligand in III. There are 10 coordination sites around Ce3+ of III, which are respectively occupied by seven oxygen atoms (four from two nitrate anions and three from three H2. molecules) and three nitrogen atoms (all from L). The cerium atom and three chelating nitrogen atoms are coplanar. The mechanism of the metal assisted decomposition is discussed briefly.

关键词： rare earth, complex, crystal structure, synthesize, 3,6-bis (3-methyl-pyridin-2.yl)-s-tetrazine, N-(3-methyl-pyridin- 2.yl)-formimidoyl-(3-methyl-pyridin-2.yl) hydrazone.

Numerical simulation of air-water two-phase flow over stepped spillways

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Science china(Technological Sciences) 2006年第6期49卷 674-684页

作者： CHENG Xiangju1, CHEN Yongcan1 & LUO Lin2.1. department of Hydraulic Engineering, Tsinghua University, beijing 100084,{2. 2. State Key Laboratory of Hydraulics and Mountain River Engineering, Sichuan University, Chengdu 610065,{2. department of Hydraulic Engineering Tsinghua University Beijing 100084 China State Key Laboratory of Hydraulics Mountain River Engineering Sichuan University Chengdu 610065 China

Stepped spillways for significant energy dissipation along the chute have gained interest; popularity among researchers; dam engineers. Due to the complexity of air-water two-phase flow over stepped spillways, the finite volume computational fluid dynamics module of the FLUENT software was used to simulate the main characteristics of the flow. Adopting the RNG k- turbulence model, the mixture flow model for air-water two-phase flow was used to simulate the flow field over stepped spillway with the PISO arithmetic technique. The numerical result successfully reproduced the complex flow over a stepped spillway of an experiment case, including the interaction between entrained air bubbles; cavity recirculation in the skimming flow regime, velocity distribution; the pressure profiles on the step surface as well. The result is helpful for understanding the detailed information about energy dissipation over stepped spillways.

关键词： stepped spillway, mixture model, RNG k-εmodel, air-water two-phase flow.

New color centers and luminescence of BaFI: Eu2.

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Science Bulletin 1997年第15期42卷 1268-1271页

作者： CHEN Wei and SU Mianzeng1. Laboratory of Semiconductor Materials Sciences, Institute of Semiconductor, Chinese Academy of Sciences, beijing 100083, china {2., Peking University, beijing 100871, china Laboratory of Semiconductor Materials Sciences Institute of Semiconductor Chinese Academy of Sciences Beijing China department of chemistry Peking University Beijing China

MANY publications have appeared on the photostimulated luminescence (PSL) of alkalineearth mixhalides. Color centers play a very important role in the PSL and X-ray storage imag-ing processes. The F centers, V centers and oxygen-related centers in this kind ofcrystals have been investigated. All these reports provide some useful information to the PSLmechanism and thus improve the practical applications of these materials. New color centers in

关键词： BaFI:Eu2. color centers photostimulated luminescence.

Adsorption and corrosion inhibition behavior of imidazole on cobalt electrodes studied by SERS and electrochemical methods

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Science china chemistry 2005年第6期48卷 497-503页

作者： GU Wei1, LIU Guokun2. REN Bin2. WU Deyin2. GU Renao1 & TIAN Zhongqun2.1. department of chemistry, College of chemistry and Chemical Engineering, Suzhou University, Suzhou 2.5006, china 2. State Key Laboratory for Physical chemistry of Solid Surfaces and department of chemistry, College of chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, china 1. department of chemistry College of Chemistry and Chemical Engineering Suzhou University 215006 Suzhou China 2. State Key Laboratory for Physical chemistry of Solid Surfaces and department of chemistry College of Chemistry and Chemical Engineering Xiamen University 361005 Xiamen China

The interaction of imidazole with Co electrodes in an electrochemical system was studied by surface-enhanced Raman scattering (SERS) and electrochemical methods. The SER spectra of Co in an imidazole solution as a function of the applied potential were analyzed and the assignment of the Raman bands was made. It was found that there were three kinds of sur-face species on the Co surface in different potential regions and they were interchangeable de-pending on the potential. In a relatively negative potential region (?1.2.to ?0.9 V), imidazole was adsorbed on the surface and its orientation might change from a vertical configuration via the N-end of the pyridine ring to a tilted configuration via the C2.N3 double bond. In a more positive potential region (?0.8 to ?0.7 V), the SERS signal from the adsorbed imidazole weakened and finally disappeared, meanwhile the signal from the Co and imidazole complex strengthened gradually. At the open circuit potential (?0.6 V), we detected very strong bands from the Co ox-ides. By comparing the Tafel curves of the Co electrode in the solution without and with imidazole, we found that imidazole has a marked effect on the corrosion inhibition of the Co electrode. This result demonstrates that we may be able to reveal the complicated interaction of surface species with metal surface at the molecular level by combining the SERS and electrochemical methods.

关键词： cobalt, imidazole, inhibition, surface-enhanced Raman spectroscopy, Tafel plot.

AFM study on the adsorption and aggregation behavior of dissolved humic substances on mica

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Science china chemistry 2006年第3期49卷 256-266页

作者： GE Xiaopeng1, ZHOU Yanmei2. Lü Chunhua1 & TANG Hongxiao1 1. State Key Laboratory of Environmental Aquatic chemistry, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, beijing 100085,{2. 2. School of Civil Engineering & Architecture, beijing Jiaotong University, beijing 100044,{2. 1. State Key Laboratory of Environmental Aquatic chemistry Research Center for Eco-Environmental Sciences Chinese Academy of Sciences Beijing 100085 China 2. School of Civil Engineering & Architecture Beijing Jiaotong University Beijing 100044 China

Humic substances constitute the major organic fractions of soils, sediments and natural waters, and play a dominant role in the binding, mobilization, transport and ultimate fate of organic contaminants in subsurface systems. In this paper, two humic acid samples, Guanting and Tianjin, with different origin and chemical compositions have been investigated with AFM imaging for their adsorption and aggregation behaviors on mica. While the Tianjin humic sample is found to form small spheres with 2.0 to 330 nm in diameter at lower concentrations, irregular loop-chain assemblies of hundreds of nanometer in diameter with the chain width of about 40 nm are dominant for the Guanting humic sample, which may attribute to the more polar aliphatic fractions in the chemical composition in the latter. The heterogeneous and polydisperse nature of humic substances with multiple structural features, such as sponge-like structures, perforated sheets, aggregate of spheres, branches and chain-like assemblies etc., is apparent at higher concentrations for both humic samples, showing morphologically new evidence for the dominant view of the humic dual-mode sorption model. With naphthalene introduced, the assemblies of Guanting humic substances clearly become more compact with significantly narrowed branches and less porous the perforated sheet-like structures. It is indica- tive of that smaller nanometer scale rings present along the perforated assemblies could potentially represent hydrophobic domains, which may facilitate the adsorption and aggregation of naphthalene onto the natural particle surfaces and therefore lead to an important role of dissolved humic sub- stances in the sorption of environmental pollutants.

关键词： atomic force microscopy (AFM) dissolved humic substances morphology aggregation adsorption

Two-dimensional simulation of Poiseuille-Rayleigh-Bénard flows in binary fluids with Soret effect

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Progress in Natural Science:Materials International 2007年第12期17卷 1389-1396页

作者： Hu Jun1 and Yin Xieyuan2.1. Institute of Applied Physics and Computational Mathematics, beijing 100088, china 2. {2. of Modern Mechanics, University of Science and Technology of china, Hefei 2.002., china) Institute of Applied Physics and Computational Mathematics Beijing 100088 China department of Modern Mechanics University of Science and Technology of China Hefei 230027 China

Poiseuille-Rayleigh-Bénard flows in binary fluids with Soret effect are directly simulated by a mixed finite element method. A temperature perturbation is used as an initial disturbed source for the basic parallel flows. The whole spatio-temporal evolution of the binary fluid flows is exhibited: initially only the disturbed mode with the wavenumber k=π is amplified while others are damped, and continuously the amplified mode grows further and the nonlinear effect becomes important; after a nonlinear evolution transition the flow system evolves finally into a periodic right traveling wave.

关键词： Poiseuille-Rayleigh-Bénard flow Soret effect through-flow.

An equality on Hochschild homology groups

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Chinese Science Bulletin 1997年第8期42卷 624-627页

作者： ZHANG Pu and LIU Shaoxue1. department of Mathematics, University of Science and Technology of china, Hefei 2.002., china 2. department of Mathematics, beijing Normal University, beijing 100875, china department of Mathematics University of Science and Technology of China Hefei China department of Mathematics Beijing Normal University Beijing China

LET A be finite-dimensional algebra over field k,and Ae the enveloping algebra of A,i.e.Ae=A kAop,where Aop is the opposite algebra of *** A-bimodule has a natural left Ae-module structure as follows:

关键词： finite-dimensional algebra Hochschild homology groups dimensions.

Extremal eigenvalues of measure differential equations with fixed variation

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Science china Mathematics 2010年第10期53卷 2573-2588页

作者： ZHANG MeiRong 1,2.1 department of Mathematical Sciences,Tsinghua University,beijing {2.,china 2.Zhou Pei-Yuan Center for Applied Mathematics,Tsinghua University,beijing {2.,china 1. department of Mathematical Sciences Tsinghua University Beijing 100084 China2. Zhou Pei-Yuan Center for Applied Mathematics Tsinghua University Beijing 100084 China

In this paper we will study eigenvalues of measure differential equations which are motivated by physical problems when physical quantities are not absolutely *** taking Neumann eigenvalues of measure differential equations as an example,we will show how the extremal problems can be completely solved by exploiting the continuity results of eigenvalues in weak* topology of measures and the Lagrange multiplier rule for nonsmooth *** results can give another explanation for extremal eigenvalues of SturmLiouville operators with integrable potentials.

关键词： measure differential equation eigenvalue extremal value weak* topology Frechét derivative sub-differential

Theoretical study on the reaction mechanism of(CH_3)_3CO+CO

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Science china chemistry 2005年第1期48卷 18-24页

作者： ZHAO Hongmei1,2.3, SUN Chengke1,4, ZHANG Rongchang3, XI Hongmin3 & LI Zonghe1 1. department of chemistry, {2. Normal University, {2. 100875, china 2. The Laboratory of Molecular Reaction Dynamics, Institute of chemistry, Chinese Academy of Sciences, {2. 100080, china 3. department of chemistry, Beihua University, Jilin 132.13, china 4. department of chemistry, Qujing Normal University, Yunnan 655000, china 1. department of chemistry Beijing Normal University 100875 Beijing China 2. The Laboratory of Molecular Reaction Dynamics Institute of Chemistry Chinese Academy of Sciences 100080 Beijing China 3. department of chemistry Beihua University 132013 Jilin China 4. department of chemistry Qujing Normal University 655000 Yunnan China

The reaction mechanism of (CH3)3CO with CO has been theoretically investigated using density-functional theory (DFT) calculations at B3LYP/6-31G* level. In order to get more reliable energy values the single-point energy is evaluated at CCSD (T)/6-31++G** level. The results show that the reaction is multi-channel and the reaction of (CH3)3CO radical with CO mostly produces (CH3)3C + CO2. The reaction could play a role in eliminating air pollution.

关键词： DFT, B3LYP, (CH3)3CO, radical.

Influence of magnetic current on the ground state entanglement in an isotropic transverse XY chain

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Progress in Natural Science:Materials International 2007年第10期17卷 1147-1151页

作者： Liu Dan1,2., Zhang Yong3 and Long Guilu1,2.1. Key Laboratory for Atomic and Molecular NanoSciences, and department of Physics, Tsinghua University, beijing 100084,{2. 2. Center of Quantum Information Science and Technology, Tsinghua National Laboratory for information Science and Technology, beijing 100084,{2. 3. Institute of Physics, School of Sciences, beijing University of Posts and Telecommunications, beijing 100876,{2.) Key Laboratory for Atomic and Molecular NanoSciences and Department of Physics Tsinghua University Beijing 100084 China Center of Quantum Information Science and Technology Tsinghua National Laboratory for information Science and Technology Beijing 100084 China Institute of Physics School of Sciences Beijing University of Posts and Telecommunications Beijing 100876 China

We study the ground state entanglement in a three-qubit XY chain under the influence of a magnetization current. It is found that the ground state changes from a W state to a disentangled state as the magnetic field varies. When the Lagrange multiplier λ>3, namely under a strong magnetic current, the ground state holds onto a W state for a large range of the magnetic field strength. A phase transition to the magnetization-current phase occurs under a certain condition.

关键词： Heisenberg-XY chain magnetic-current phase transition.