2003 Volume 19 Issue 8

Heating Rate Induced Melting and Superheating of Pb
Liu Xin , Meng Chang- ng , Liu Chang-Hou
2003, 19(08): 681-685  doi: 10.3866/PKU.WHXB20030801
[Abstract](3659) [FullText HTML] [PDF 1507KB](2449)
Abstract:
Molecular dynamics simulations are employed to study heating rate induced superheating and melting behaviors of bulk Pb. Quantum Sutton-Chen many body potential is used for these simulations. The superheating and melting behavior are found to be stro...
Study of Displacement Adsorption of N2 by O2 on Surface of Polycrystalline W via Threshold Energy of Electron-stimulated Desorption
Zhang Tong , Wu Qiang , Hu An , Mao Fu-Ming , Yang Xue-Qian
2003, 19(08): 686-688  doi: 10.3866/PKU.WHXB20030802
[Abstract](3419) [FullText HTML] [PDF 1600KB](2270)
Abstract:
The threshold energies of electron-stimulated desorption of N2 and O2 from polycrystalline W in vacuum (1×10-3 Pa) at T=300 K are measured. For O2-W couple, the threshold energy is about 15.5 eV; For N2-W couple, the threshold energy is about 13.8 eV...
The Influence of Porous Structure of Activated Carbons Used as Supercapacitor Electrode Materials on Its Properties
Zhuang Xin-Guo , Yang Yu-Sheng , Ji You-Ju , Yang Dong-Ping , Tang Zhi-Yuan
2003, 19(08): 689-694  doi: 10.3866/PKU.WHXB20030803
[Abstract](5741) [FullText HTML] [PDF 1659KB](3074)
Abstract:
The phenolformaldehyde resin activated carbon without ‘ink bottle’ porous structure was first introduced to study the influence of porous structure on capacitance of electrode material. The relation between the porous structure of the activated carbo...
Applications of Genetic Al rithms on 2D-QSAR Analysis of Benzofuran and Benzothiophene Biphenyls as PTP1B Inhibitors
Pan Yong-Mei , Ji Ming-Juan
2003, 19(08): 695-700  doi: 10.3866/PKU.WHXB20030804
[Abstract](3367) [FullText HTML] [PDF 1707KB](2438)
Abstract:
Quantitative structure-activity relationships (QSARs) for 43 benzofuran and benzothiophene biphenyls were studied. By using a genetic al rithm (GA), a group of multiple regression models with high fitness scores (r2 was up to 0.70) were generated. Fr...
The PbS Semiconductor Nanocrystallites Epitaxial Growth under Arachidic Acid Monolayer
Yao Su-Wei , Zhao Pei-Zhong , Ban Chun-Mei , Liu Heng-Quan
2003, 19(08): 701-704  doi: 10.3866/PKU.WHXB20030805
[Abstract](3032) [FullText HTML] [PDF 1715KB](2514)
Abstract:
It was demonstrated by electron diffraction patterns that lead sulfide (PbS) semiconductor particles films were obtained under arachidic acid monolayer, floating on lead nitrate solution, by injection of S2- aqueous beneath the monolayer. Different ...
In situ XRD Investigation on the Crystallization Behaviors of Electroless High-Phosphorous Ni-P Alloys
Niu Zhen-Jiang , Wu Ting-Hua , Li Ze-Lin
2003, 19(08): 705-708  doi: 10.3866/PKU.WHXB20030806
[Abstract](3442) [FullText HTML] [PDF 1626KB](2594)
Abstract:
Crystallization behaviors of electroless Ni-P deposits with 12%(w) P were studied by differential thermal analysis (DTA), thermogravimetry (TG) and in situ X-ray diffraction (XRD). The Ni-P alloys were prepared from a bath containing NiSO4 28 g•L-1, ...
Molecular Dynamics Simulations of the Heating and Melting Processes of Metal Cu
Zhang Tao , Zhang Xiao-Ru , Wu Ai-Ling , Guan Li , Xu Chang-Ye
2003, 19(08): 709-713  doi: 10.3866/PKU.WHXB20030807
[Abstract](3810) [FullText HTML] [PDF 1644KB](2679)
Abstract:
A Series of simulations of the heating and melting processes of metal Cu have been carried out by means of the constant-temperature, constant-pressure molecular dynamics simulation technique. The Finnis-Sinclair (FS) potential was used to describe th...
Studies on the Dispersion Structure of Co-precipitated CuO-ZrO2 Mixed Oxides
Yang Peng-Cheng , Cai Xiao-Hai , Xie You-Chang
2003, 19(08): 714-717  doi: 10.3866/PKU.WHXB20030808
[Abstract](3320) [FullText HTML] [PDF 1497KB](2415)
Abstract:
Co-precipitated CuO-ZrO2 mixed oxides were characterized by XRD,EXAFS, XPS methods. For the samples calcined at 500 ℃, amorphous solid solution forms between CuO and ZrO2 in the co-precipitated samples. The extra CuO crystal exists if CuO is more tha...
Kinetics and Mechanism of Hypophosphite Electrooxidation on a Nickel Electrode
Zeng Yue , Zheng Yang-Cun , Yi Jian-Long , Yu Shang-Ci , Yang Chun-Ming , Li Ze-Lin
2003, 19(08): 718-722  doi: 10.3866/PKU.WHXB20030809
[Abstract](4819) [FullText HTML] [PDF 660KB](2816)
Abstract:
Kinetics and mechanism of hypophosphite oxidation on a nickel electrode were studied by means of the electrochemical mass spectroscopy (EMS) and kinetic model analysis. In the kinetic model, the electrooxidation of hypophosphite under es an H abstrac...
Empirical Aqueous Solvation Model for Protein Based on Accessible Surface Areas
Hou Ting-Jun , Zhang Wei , Huang Qin , Qiao Xue-Bin , Xu Xiao-Jie
2003, 19(08): 723-726  doi: 10.3866/PKU.WHXB20030810
[Abstract](3409) [FullText HTML] [PDF 1172KB](2335)
Abstract:
A simplified aqueous solvation model (SAWSA 2) for protein was developed. The model classified the atoms in protein into 20 basic types; and the aqueous free energies of solvation was calculated by solvent-accessible surface areas of each atom type a...
Surface Complex Adsorption Wave of Cadmium Ion at Ultra-micro Disc-electrode Modified by Polyaniline
Zhao Kai-Yuan , Wang Yu-Qing
2003, 19(08): 727-732  doi: 10.3866/PKU.WHXB20030811
[Abstract](3579) [FullText HTML] [PDF 1941KB](2778)
Abstract:
The ultra-micro disc-electrode is combined by adhering with 12-carbon fibers of 7 μm in diameter ,after that this electrode is modified by polyaniline in electrolytic polymerization. The absorption characteristics and the electrode process of cadmium...
Preparation and Formation Mechanism of the (NH4)3PMo6W6O40 Nanoparticles by Solid State Reaction at Room Temperature
Zhou Li-Qun , Liu Shi-Zhong , Yu Guo-Feng , Sun Ju-Tang
2003, 19(08): 733-736  doi: 10.3866/PKU.WHXB20030812
[Abstract](3552) [FullText HTML] [PDF 1710KB](2468)
Abstract:
(NH4)3PMo6W6O40 nanoparticles were synthesized by the solid state reaction of H3PMo6W6O40•23H2O with (NH4)2C2O4•H2O at room temperature. Its structure, particle size and appearance were characterized with elemental analysis, IR, UV-Vis, XRD, TEM, TG-...
A New Route to Fabricate Highly Ordered Three-dimensional Macroporous Al2O3
Wu Quan-Zhou , Shen Yong , Li Yu-Guang
2003, 19(08): 737-741  doi: 10.3866/PKU.WHXB20030813
[Abstract](3258) [FullText HTML] [PDF 1985KB](2428)
Abstract:
Using low-cost Al(NO3)3•9H2O as raw material and citric acid as chelator, highly ordered three-dimensional macroporous (3DOM) Al2O3 with pore size of 250~350 nm has been successfully fabricated by a template method in which polystyrene colloidal crys...
Self-optimizing Surplus Function Quantum Monte Carlo Approach
Huang Hong-Xin
2003, 19(08): 742-746  doi: 10.3866/PKU.WHXB20030814
[Abstract](3132) [FullText HTML] [PDF 1369KB](2229)
Abstract:
This paper proposes a novel surplus function quantum Monte Carlo al rithm, which is a self-optimizing and self-improving procedure. In contrast to previous procedure, the trial function is optimized synchronistically in the surplus function method, b...
Influence of Divalent Metal Ions on the Aggregation Properties of EYPC
Yu Ke-Bing , Yang Zhan-Lan , Zhang Li , Wang Fan , Weng Shi-Fu , Wu Jin-Guang
2003, 19(08): 747-750  doi: 10.3866/PKU.WHXB20030815
[Abstract](3436) [FullText HTML] [PDF 1462KB](2436)
Abstract:
It is well known that phosphatidylcholine (PC) vesicles are predominant carriers of cholesterol in human bile. Although the interaction of bile salts with PC has been extensively studied, relatively little attention has been given to effects of dival...
Ab initio Investigation on the Potential Energy Surface of [He3H]
Li Wei , Qu Jun-Yan , Zhao Xin-Sheng
2003, 19(08): 751-756  doi: 10.3866/PKU.WHXB20030816
[Abstract](3440) [FullText HTML] [PDF 661KB](2477)
Abstract:
By scanning some special configurations on the ground state potential energy surface of [He3H]+ molecule with the CCSD(T)/aug-cc-pVTZ method, the influence of three-body interaction in the traditional many-body expansion is discussed. It is found tha...
A New Method to Select the Near-native Conformations from the Docked Structures
Yu Yong-Hui , Li Chun-Hua , Lu Ben-Zhuo , Chen Wei-Zu , Wang Cun-Xin
2003, 19(08): 757-761  doi: 10.3866/PKU.WHXB20030817
[Abstract](3268) [FullText HTML] [PDF 1346KB](2377)
Abstract:
A scoring function that contains the electrostatic, desolvation and van der Waals energy was used to discriminate the near-native conformations in protein-protein docking. The analysis results of the docked structures for seventeen protein complexes ...
Complex Kinetics of the Chlorite-Thiosulfate in an Unbuffered Reaction System
Wang Shun , Gao Qing-Yu , Wang Xin-Hong , Lin Juan-Juan , Lai Shun-An , Mo Yan-Xue
2003, 19(08): 762-765  doi: 10.3866/PKU.WHXB20030818
[Abstract](3282) [FullText HTML] [PDF 1450KB](2467)
Abstract:
The complex kinetics of ClO2―-S2O32- nonlinear reaction system in an unbuffered solution has been investigated in a CSTR. Both quasiperiodic and mixed-mode oscillations of pH and Pt potential were observed. At relatively low [NaClO2]0/[Na2S2O3]0 rati...
Rheological Behavior of Two Kinds of Quaternary Ammonium Gemini Surfactants in Aqueous Solution
Jiang Rong , Zhao Jian-Xi
2003, 19(08): 766-769  doi: 10.3866/PKU.WHXB20030819
[Abstract](3443) [FullText HTML] [PDF 1500KB](2543)
Abstract:
Different flow behaviors influenced by shear rate were observed in two concentration regions (3~9 mmol•kg-1 and 10~40 mmol•kg-1) of quaternary ammonium Gemini surfactant C12-s-C12•2Br(s=2) in aqueous solution. The solution in the former concentration...
Chemical Reaction between LiF and Al with or without the Presence of Alq3
Zhang Han-Jie , Bao Shi-Ning , He Pi-Mo , Wang Sui-Dong , Fung Ming-Kai , Lee Zheng-Sheng , Lee Shu-Tang
2003, 19(08): 770-773  doi: 10.3866/PKU.WHXB20030820
[Abstract](4008) [FullText HTML] [PDF 1420KB](3059)
Abstract:
The interaction between LiF and Al has been studied by X-ray photoemission spectroscopy (XPS) and high-resolution electron energy loss spectroscopy (HREELS).The reaction between LiF and Al occurs in the presence of Alq3 at room temperature. In the Al...
The Constitution,Monodispersity and Stability of the Soapless Macromolecule Particles
Luo Shi-Zhong , Zhang Feng-Mei , Tang Ye-Cang , Fu Zhong , Sun Yi-Min
2003, 19(08): 774-778  doi: 10.3866/PKU.WHXB20030821
[Abstract](3382) [FullText HTML] [PDF 1837KB](2513)
Abstract:
The soapless polystyrene (PSt) latex particles were prepared by using microwave irradiation in a closed reactor under controlled pressure, microwave irradiation and water bathing under normal pressure, respectively. The apparent molecular weight of t...
Vesicles and Other Self-organized Molecular Assemblies Formation in Nonaqueous Solvents
Huang Jian-Bin , Han Feng , Wu Tao
2003, 19(08): 779-784  doi: 10.3866/PKU.WHXB20030822
[Abstract](3235) [FullText HTML] [PDF 1797KB](2449)
Abstract:
Formation of vesicles, micelles and other self-organized molecular assemblies in nonaqueous and mixed solvents was reviewed. Especially, the influences of dielectric constant variation on aggregation behavior of cataionic surfactant mixtures in nonaq...
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