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Effects of Ca substitution and surface treatment on electrochemical performances of Ml_(1.0-x) Ca_xNi_(4.0) Co_(0.6) Al_(0.4) hydrogen storage alloy electrodes

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中国有色金属学会会刊：英文版 1999年第3期9卷 487-492页

作者： Chen Weixiang(陈卫祥) 1, Qi Jianqin(祁建琴) 1, Chen Changpin(陈长聘) 2.1. department of Physics 2. department of materials science and engineering, Zhejiang {2., Hangzhou 31002., P. R. china Zhejiang Univ Dept Phys Hangzhou 310027 Peoples R China Zhejiang Univ Dept Mat Sci & Engn Hangzhou 310027 Peoples R China

The influences of Ca substitution for Ml and surface treatment on electrochemical performances of Ml 1.0- x Ca x Ni 4.0 Co 0.6 Al 0.4 hydrogen storage alloy electrode were investigated. Ca substitution with x 2.for Ml could improve its discharge capacity, but Ca substitution with x >0.2.could decrease the capacity. It was also found that Ca substitution deteriorates the electrocatalytic activity, high rate dischargeability and cycling durability of the alloy electrode. In order to improve these properties of Ml 1.0- x Ca x Ni 4.0 Co 0.6 Al 0.4 alloy electrode, the alloy was treated in 6 mol/L KOH+0.02.mol/L KBH 4 solution. The results showed that the surface treatment improves the electrochemical performances such as the electrocatalytic activity, high rate dischargeability and cycling durability of the alloy electrode. :The influences of Ca substitution for Ml and surface treatment on electrochemical performances of Ml 1.0- x Ca x Ni 4.0 Co 0.6 Al 0.4 hydrogen storage alloy electrode were investigated. Ca substitution with x 2.for Ml could improve its discharge capacity, but Ca substitution with x >0.2.could decrease the capacity. It was also found that Ca substitution deteriorates the electrocatalytic activity, high rate dischargeability and cycling durability of the alloy electrode. In order to improve these properties of Ml 1.0- x Ca x Ni 4.0 Co 0.6 Al 0.4 alloy electrode, the alloy was treated in 6 mol/L KOH+0.02.mol/L KBH 4 solution. The results showed that the surface treatment improves the electrochemical performances such as the electrocatalytic activity, high rate dischargeability and cycling durability of the alloy electrode.

关键词： hydrogen storage alloy electrode Ca substitution surface modification

Dynamic behavior of polymer surface and the time dependence of contact angle

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science china Chemistry 2005年第6期48卷 553-559页

作者： WANG Xinping1, CHEN Zhifang1 & SHEN Zhiquan2.1. Key Laboratory of Advanced Textile materials and Manufacturing Technology of Education Ministry, department of Applied Chemistry, Zhejiang Institute of {2. and Technology, Hangzhou 310033, china 2. department of Polymer {2. and engineering, Zhejiang university, Hangzhou 31002., china 1. department of Applied Chemistry Zhejiang Institute of Science and Technology Key Laboratory of Advanced Textile Materials and Manufacturing Technology of Education Ministry 310033 Hangzhou China 2. department of Polymer science and {2. Zhejiang University 310027 Hangzhou China

Time-dependent contact angles were measured by depositing sessile drops of wa-ter on the polymer surfaces and monitoring the drop shape as a function of time. It was found that contact angles decreased sharply with contact time and the equilibrium contact angle was finally attained after a certain time. Values of starting (θ s) and equilibrium contact angles (θ e) obtained by the sessile drop method depend on polymer properties. The Wilhelmy plate technique was used to measure advancing and receding contact angles. The variations of starting (θ s) and equilibrium contact angles (θ e), advancing (θ a) and receding contact angles (θ r) have been studied on the oxidized surface of polymers containing polybutadiene block to explore the cause of time-dependence in contact angle measurement and the meaning of θ s and θ e. The results showed the linear relationships between starting (θ s) and advancing contact angles (θ a), the equilibrium (θ e) and receding contact angles (θ r). The similar relationship was also established between the contact angle hysteresis (θ a?θ r) and differences (θ s ?θ e) in starting contact angles and equilibrium contact angles. Therefore, time-dependence in contact angle measurement was mainly attributed to the surface reconstruction when water drops were deposited on polymer surfaces. The starting contact angle was contributed by the hydrophobic component on polymer surface and the equilibrium contact angle mainly by the hydrophilic component of polymer. These results not only demonstrated the interdependency between two contact angle measurements, the sessile drop method and the Wilhelmy plate technique, but also provided the experimental evidence to explain the cause of time-dependent contact angle. This may also provide a new method to study dynamic behavior of polymer surface.

关键词： contact angle, surface dynamic behavior, polymer surface, dynamic contact angle, time-dependence.

The influence of laser pulse on the photoabsorption spectra of Li atom in strong external field

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science china(Physics,Mechanics & Astronomy) 2006年第2期49卷 178-186页

作者： WANG Dehua1 & LIN Shenglu2.1. School of Physics and Electronic engineering, Yantai normal {2., Yantai 2.402., china 2. department of Physics, Shandong normal {2., Jinan 2.0014, china 1. School of Physics and Electronic engineering Yantai Normal University Yantai 264025 China 2. department of Physics Shandong Normal University Jinan 250014 China

Using the time-dependent perturbation theory and the calculation formula of the single- and double-pulse absorption spectra of the atom in strong external fields, we calculate the single- and double-pulse absorption spectra of Li atom in strong magnetic field for different pulse widths. The results show that a pulse of some width can reduce the contribution of the short period closed orbits and eliminate the contribution of the long period orbits. Compared with the single-pulse absorption spectra, we found that for some phase differences, the double-pulse laser absorption spectra are strengthened; while for others, they are reduced. Therefore, we can use the pulse laser to control the oscillation of the absorption spectra and obtain the optimization object.

关键词： laser pulse closed orbit absorption spectra.

The numerical method for three-dimensional impact with friction of multi-rigid-body system

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science china(Physics,Mechanics & Astronomy) 2006年第1期49卷 102-118页

作者： ZHAO Zhen1,2. LIU Caishan2.& CHEN Bin2.1. Beijing Institute of Graphic Communication, Beijing 102.00, china 2. department of Mechanics & {2. science, Peking university, Beijing 100871, china Beijing Institute of Graphic Communication Beijing 102600 China department of Mechanics & engineering {2. Peking University Beijing 100871 China

The differential equations for planar impacts reduce to an algebraic form, and can be easily solved. For three dimensional impacts with friction, there is no closed-form solution, and numerical integration is required due to the swerve behavior of tangential impulse during collisions. The dynamic governing equations in the impact process are built up in impulse space based on the Lagrangian equation in this paper. The coefficient of restitution defined by Poisson is used as the condition of impact termination. A valid nu- merical method for solving three-dimensional frictional impact of multi-rigid body system is established. The singular cases of tangential movement in sticking point are especially noticed and analyzed. Several examples are present to reveal the different kinds of tan- gential movement modes varied with the normal impulse during collision.

关键词： multi-rigid body, impact, friction.

Electroluminescent properties of three ternary europium complexes with different phenanthroline derivatives

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science china Chemistry 2004年第4期47卷 326-334页

作者： BIAN Zuqiang1,2. GAO Deqing1, GUAN Min1, XIN Hao1, LI Fuyou1, HUANG Chunhui1, WANG Kezhi2.& JIN Linpei2.1. State Key Laboratory of Rare Earth materials Chemistry and Applications, Peking university, Beijing 100871,{2. 2. department of Chemistry, Beijing normal university, Beijing 100875,{2. 1. State Key Laboratory of Rare Earth materials Chemistry and Applications Peking University 100871 Beijing China 2. department of Chemistry Beijing Normal University 100875 Beijing China

Three ternary Eu(III) complexes with general formula of Eu(DBM)3LN (DBM = dibenzoylmethanate, and LN (N = 1-3 ) stand for three different 1,10-phenanthroline derivatives) have been synthesized for vacuum deposition films-based electroluminescent devices. The complex Eu(DBM)3L3 (L3 = 2.phenyl-3-[3-(carbazol-9-yl)propyl]imidazo[4,5-f]1,10-phenan-throline) was designed with an effort to combine the electron-transporting phenanthroline platform and the hole-transporting carbazole group into one molecule expecting to improve both electron and hole transporting properties simultaneously. The results show that the variation of the neutral ligands in Eu(III) mixed ligand complexes is a simple and effective approach to the improvement in the thermal stability, PL and EL properties of materials. A double-layer device with the configuration of ITO/TPD (50 nm)/Eu(DBM)3L3 (50 nm)/Mg0.9Ag0.1 (2.0 nm)/Ag (100 nm) exhibited Eu(III)-based pure red emission with a maximum brightness of 561 cd/m2.at 16 V, and an onset driving voltage of 8 V. A device with the configuration of ITO/TPD (50 nm)/[Eu(DBM)3L3 (5 nm):BCP (5 nm)]4/BCP (2. nm)/AIQ (10 nm) Mg0.9Ag0.9 (110 nm)/Ag (100 nm) gave high efficient and pure red light emission with a luminance of 1419 cd/m2. Keywords dibenzoylmethane - electroluminescence - lanthanide - N ligands

关键词： dibenzoylmethane electroluminescence lanthanide N ligands

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science china Chemistry 2004年第6期47卷 466-479页

作者： SONG Huajie1,2. XIAO Heming1 & DONG Haishan2.1. department of Chemistry, Nanjing university of {2. and Technology, Nanjing 2.0094, china 2. Institute of Chemical materials, china Academy of engineering Physics, Mianyang 62.900, china 1. department of Chemistry Nanjing University of Science and Technology 210094 Nanjing China 2. Institute of Chemical materials China Academy of Engineering Physics 621900 Mianyang China

The symmetry-adapted perturbation theory (SAPT) that has the ability in decompo- sition of the total interaction energy into physically meaningful components is used to provide a more fundamental understanding of intermolecular forces. This work was motivated by the diffi- culty of standard SAPT in computing the intermolecular interactions for large energetic dimer systems. SAPT based on Kohn-Sham orbitals (SAPT(DFT)) proves computationally efficient for these large systems, but has been shown to perform poorly for interaction energy components. The deficiencies of SAPT(DFT) result from wrong asymptotical behaviors of commonly used exchange-correlation potentials. To remove the deficiencies, two asymptotic corrections by means of van Leeuwen and Baerends (LB) model potential and Fermi-Amaldi (FA) type potential were applied into three small test systems comprising He2. HF2.and (N2.2.and a set of larger ni- tramide dimers at several separations. The results showed that when utilizing newly developed frequency-dependent density susceptibilities (FDDS) technique for computing dispersion energy, the FA asymptotic correction is very effective to circumvent these deficiencies in SAPT(DFT) and yields a good accuracy over the LB correction. The FA corrected SAPT(DFT) approach is capa- ble of correctly predicting all the quantitative trends in binding energies for all test cases and substantially reduces computational cost as compared with the standard SAPT calculations. The successful application of the approach to nitramide dimer demonstrates that it potentially pro- vides a good means to calculate accurately intermolecular forces in larger system such as en- ergetic systems.

关键词： intermolecular interaction, density functional theory (DFT), symmetry adapted perturbation theory (SAPT), asymptotic correction, frequency-dependent density susceptibilities (FDDS).

Synthesis and Lubrication of Phosphorylcholine Derivative

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Journal of Bionic engineering 2010年第3期7卷 254-258页

作者： Zhenliang Qiao~1, Dangsheng Xiong~1, Lude Lu~2. Pengju Jiang~2.1. department of materials {2. and engineering, Nanjing university of {2. and Technology, Nanjing 2.0094, P.R. china 2. School of Chemical engineering, Nanjing university of {2. and Technology, Nanjing 2.0094, P. R. china [a] department of materials {2. engineering Nanjing University of Science Technology Nanjing 210094 P.R. China [b] School of Chemical Engineering Nanjing University of Science Technology Nanjing 210094 P. R. China

The monomer of phosphorylcholine derivative, O-(5-（2.methacryloxy）-3, 3-dimethyl-3-azapentyl)-O’-（ω-hydroxy-octyl）-phosphatequaternary ammonium salt, was designed and synthesized successfully. It was characterized by the spectra ofHNMR and Mass spectra （ESI+）, and every signal was assigned. Then the lubricating characteristics of the phosphorylcholinederivative were investigated on the tribological setup of ball-oh-flat. The Ultra-High Molecular Weight Polyethylene（UHMWPE） flat was rotated against a stainless steel ball with 6 mm diameter. The load was 2.3 N, which corresponded to amaximal Hertz contact pressure of 2. MPa. Water, phosphorylcholine derivative, and Acrylic Acid （AA） solution were used aslubricants, respectively. Compared with AA, the phosphorylcholine derivative shows significant lubrication. It can be stronglyhydrated under water due to the charged segment in chemical structure. The thick water layers within the chains serves asboundary lubricants, and this is thought to be the molecular origins of lubricating behavior.

关键词： artificial joint articular cartilage molecular lubrication mechanism phosphorylcholine synthesis UHMWPE

Solvation effects on brain uptakes of isomers of ^(99m)Tc brain imaging agents

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Chinese science Bulletin 2002年第21期47卷 1786-1791页

作者： JIA Hongmei, MA Xiaohui, WANG Cunxin & LIU Boli1. department of Chemistry, Beijing normal {2., Beijing 100875, china 2. Center for Biomedical engineering, Beijing Polytechnic {2., Beijing 10002., china 1. department of Chemistry Beijing Normal University Beijing 100875 China 2. Center for Biomedical engineering Beijing Polytechnic University Beijing 100022 China

Analysis of electrostatic hydration free energies of the isomers of the 99mTc-BAT and 99mTc-DADT complexes is carried out using the computer simulation technique. The results show that not only a correlation exists between the logarithm of the brain uptake and the electrostatic hydration free energy for the isomers of 99mTc-brain radiopharmaceu-ticals, but also a linear relationship exists between the logarithm of the ratio of the brain uptake of the syn isomer to that of the anti one and the difference between the electrostatic hydration free energy of the syn-isomer and that of the anti one. Furthermore, the investigation on the important factors influencing the brain uptakes of 99mTc-radiophar-maceuticals and the reasons of the different biodistribution of the isomers of the 99mTc-complexes is explored at the molecular level. The results may provide a reference for the rational drug design of brain imaging agents.

关键词： 99mTc-brain imaging agent isomer brain uptake electro-static hydration free energy.

Implementation of a multiple round quantum dense coding using nuclear magnetic resonance

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science china(Physics,Mechanics & Astronomy) 2005年第6期48卷 706-715页

作者： ZHANG Jingfu1, XIE Jingyi2. WANG Chuan1, DENG Zhiwei3, LU Zhiheng4, & LONG Guilu1,5 1. Key Laboratory For Quantum Information and Measurements of MOE, department of Physics, Tsinghua university, Beijing 100084,{2. 2. department of materials science and engineering, Beijing normal university, Beijing 100875, china 3. Testing and Analytical Center, Beijing normal university, Beijing 100875,{2. 4. department of Physics, Beijing normal university, Beijing 100875, china 5. Key Laboratory For atomic and Molecular Nanosciences, Tsinghua university, Beijing 100084,{2. 1. Key Laboratory For Quantum Information and Measurements of MOE Department of Physics Tsinghua University 100084 Beijing China 2. department of materials science and engineering Beijing Normal University 100875 Beijing China 3. Testing and Analytical Center Beijing Normal University 100875 Beijing China 4. department of Physics Beijing Normal University 100875 Beijing China 5. Key Laboratory For Atomic and Molecular Nanosciences Tsinghua University 100084 Beijing China

A multiple round quantum dense coding scheme based on the quantum phase estimation algorithm is proposed and implemented in a three qubit nuclear magnetic resonance (NMR) quantum computer. Using an m + 1 qubit system, Bob can transmit one of 2.+1 messages to Alice, through manipulating only one qubit and exchanging it between Alice and Bob for m rounds. The information capacity is enhanced to m + 1 bits as compared to m bits in a classical scheme. The scheme has been demonstrated in NMR system, and the experimental results show a good agreement between theory and experiment.

关键词： quantum dense coding, multiple round, nuclear magnetic resorance