2003 Volume 19 Issue 4

Parameters of GB/SA Solvation Model Consistent with AMBER Force Field
Zhang Wei , Hou Ting-Jun , Qiao Xue-Bin , Xu Xiao-Jie
2003, 19(04): 289-292  doi: 10.3866/PKU.WHXB20030401
[Abstract](3661) [FullText HTML] [PDF 1155KB](2538)
Abstract:
A new set of parameters consistent with AMBER force field for generalized Born model was proposed. The new set of parameters includes the initial radius and screen parameters for 21 atom types. The parameters were developed by fitting the experimenta...
Potential Energy Function of the Excited States of Some Halogen Diatomic Molecules
Liu Guo-Yue , Sun Wei-Guo , Feng Hao
2003, 19(04): 293-296  doi: 10.3866/PKU.WHXB20030402
[Abstract](3246) [FullText HTML] [PDF 1679KB](2571)
Abstract:
Potential energy curves for the excited states of some halogen diatomic molecules have been studied using the energy-consistent method (ECM) .The results of these states,β1g(3P2) and A′(2μ3Π) of Br2,1μ(1D) of I2 and A′(2μ3Π) of Cl2,show that the ECM ...
Influences of Demulsifiers with Different Structures on Dilational Properties of Decane/Water Interface
Wang Yi-Yang , Zhang Lu , Sun Tao-Lei , Fang Hong-Bo , Zhao Sui , Yu Jia-Yong
2003, 19(04): 297-301  doi: 10.3866/PKU.WHXB20030403
[Abstract](3143) [FullText HTML] [PDF 1850KB](2847)
Abstract:
The dilational viscoelasticity properties of decane-water interface containing two demulsifiers with straight chain SP169 (octadecanol polyoxypropylene-polyoxyethylene ether) and branch chain AE121 (tetraethylenehexamine polyoxypropylene-polyoxyethyl...
The Research of a Novel Kind of Chiral Surfactant
Huang Jian-Bin , Gao Qiang , Wang Chuan-Zhong
2003, 19(04): 302-306  doi: 10.3866/PKU.WHXB20030404
[Abstract](3698) [FullText HTML] [PDF 1779KB](2335)
Abstract:
A pair of optical isomerism amphiphlic molecules L-C10HL(N-(4-decaoxygen- 2-hydroxybenzene methylene)-L-leucine) and D-C10HL(N-(4-decaoxygen-2-hydroxybenzene methylene)-D-leucine)were synthesized. It was found that these two compounds showed superior...
The Application of Poly (1-aminoanthraquinone) for Positive Electrode Material in Lithium Secondary Battery
Tang Zhi-Yuan , Xu Guo-Xiang
2003, 19(04): 307-310  doi: 10.3866/PKU.WHXB20030405
[Abstract](3923) [FullText HTML] [PDF 1764KB](2800)
Abstract:
Poly(1-aminoanthraquinone) is synthesized by chemical method and used as positive electrode in rechargeable lithium battery. Using the techniques of infrared (IR) spectrum, scan electronic microscopy (SEM), granularity, cyclic voltammograms (CVs) and...
Synthesis and Applications of Florescence-Doped Silica Nanoparticles
Zhu Shi-Guo , Tang Ke , Xiang Juan-Juan , Lü Hong-Bin , Li Xiao-Ling , Nie Xin-Min , Zhou Hou-De , Shen Shou-Rong , Li Gui-Yuan
2003, 19(04): 311-314  doi: 10.3866/PKU.WHXB20030406
[Abstract](3518) [FullText HTML] [PDF 1789KB](2583)
Abstract:
The fluorescence-doped silica nanoparticles (FDS-NP) were synthesized in a microemulsion system of polyoxyethylene nonylphenyl ether (OP-10)/ cyclohexane/ammonium hydroxide. To elucidate the character of FDS-NP, techniques of electron microscopy, ana...
Kinetics of Formation of ZnSe Nanocrystals under Linear Temperature Increase Condition
Li Huan-Yong , Hu Rong-Zu , Zhang Hong , Jie Wan-Qi
2003, 19(04): 315-319  doi: 10.3866/PKU.WHXB20030407
[Abstract](3362) [FullText HTML] [PDF 1451KB](2812)
Abstract:
The kinetics of formation of ZnSe nanocrystals from the complex ZnSe (C2H8N2) has been investigated by means of non-isothermal TG-DTG at various heating rates of 5.0,10.0,15.0 and 20.0 ℃•min-1.The results show that the formation of ZnSe nanocrystals ...
Study on Spectra Properties of Chiral Dinuclear Salen Complex
Hu Guo-Hang , Ruan Wen-Juan , Zhang Yu-Ling , Han Hua , Zhu Zhi-Ang
2003, 19(04): 320-325  doi: 10.3866/PKU.WHXB20030408
[Abstract](2786) [FullText HTML] [PDF 1633KB](2784)
Abstract:
Four novel chiral dinuclear Salen complexes [(Cu)2L•H2O(2), (Ni)2L(3), (Zn)2L•H2O(4), (MnCl)2L•2H2O(5)] have been synthesized (L is chiral dimeric Salen ligand which is synthesized from (R, R)-diaminocyclohexane, 3,5-di-tert-butyl salicylaldehyde, 5,...
Synthesis of Mesoporous Zirconia with Hydrothermal Homogeneous Precipitation Method
Cheng Hu-Min , Ma Yu-Rong , Liao Fu-Hui , Ma Ji-Ming , Qi Li-Min
2003, 19(04): 326-328  doi: 10.3866/PKU.WHXB20030409
[Abstract](3521) [FullText HTML] [PDF 1422KB](2612)
Abstract:
Using urea as homogeneous precipitant, the precursor of mesoporous zirconia was synthesized by hydrothermal method. After heat-treatment at 500~550 ℃ for 2 h, the crystalline (t or m phase) mesoporous zirconia with short-range order was prepared. The...
Photocatalytic Production of Hydrogen with Degrading Pollutants and Characterization by in situ Infrared Spectroscopy
Li Yue-Xiang , Lu ng-Xuan , Li Shu-Ben , Dong Lu-Hu
2003, 19(04): 329-333  doi: 10.3866/PKU.WHXB20030410
[Abstract](4469) [FullText HTML] [PDF 1840KB](2754)
Abstract:
The photocatalytic generation of hydrogen from water using single and binary component pollutants as electron donors in aqueous Pt/TiO2 suspension has been investigated. The adsorption of these donors on TiO2 was also monitored by in situ attenuated ...
Prediction of Cloud Point of Nonionic Surfactants Using Quantitative Structure-Property Relationship Method
Yuan Shi-Ling , Cai Zheng-Ting , Xu Gui-Ying , Wang Wei
2003, 19(04): 334-337  doi: 10.3866/PKU.WHXB20030411
[Abstract](3281) [FullText HTML] [PDF 1255KB](2439)
Abstract:
The quantitative structure-property relationship(QSPR) was used to predict cloud point of nonionic surfactants. Several structural, electronic, spatial and thermodynamic properties were selected as descriptors to build the relation between the macros...
Quantum Chemistry Calculation on the Alcoholysis of Dichloromethylsilane
Li Feng-Yi , Xu Wen-Yuan , Yu Jun-Wen
2003, 19(04): 338-341  doi: 10.3866/PKU.WHXB20030412
[Abstract](3885) [FullText HTML] [PDF 1447KB](2545)
Abstract:
The alcoholysis of dichloromethylsilane has been studied experimentally and theoretically, the first and the second step both are cooperating exothermic processes. The best reaction temperature (30 ℃), the best proportion of ethanol and dichloromethy...
Studies on PEMFC Electrocatalysts: Physicochemical Characterization of Homemade Pt/C Electrocatalyst
Li Li , Wang Heng-Xiu , Xu Bo-Qing , Li Jin-Lu , Xing Wei , Mao Zong-Qiang
2003, 19(04): 342-346  doi: 10.3866/PKU.WHXB20030413
[Abstract](3565) [FullText HTML] [PDF 1617KB](2684)
Abstract:
A homemade Pt/C electrocatalyst(named as THYT-1) for proton-exchange membrane fuel cell(PEMFC) was prepared and characterized comprehensively. Single-cell measurements showed that the performance of THYT-1 for hydrogen electro-oxidation was superior ...
Structure of Carbon Nanotubes from Decomposition of Methane on an Aerogel Catalyst
Piao Ling-Yu , Li Yong-Dan
2003, 19(04): 347-351  doi: 10.3866/PKU.WHXB20030414
[Abstract](3775) [FullText HTML] [PDF 1977KB](2640)
Abstract:
Carbon nanotubes were prepared from catalytic decomposition of methane on an aerogel catalyst. The structure of carbon nanotubes was characterized by XRD,TGA,SEM,TEM and Raman spectroscopic methods. The carbon nanotubes grown on the aerogel catalysts...
Shear Viscosity of Simple Fluids in Porous Media: Molecular Dynamic Simulations and Correlation Models
Zhang Hui , Zhang Bing-Jian , Liang Shi-Qiang , Lu Ying-Hong , Hu Wen-Xuan
2003, 19(04): 352-355  doi: 10.3866/PKU.WHXB20030415
[Abstract](3619) [FullText HTML] [PDF 1539KB](2665)
Abstract:
Equilibrium molecular dynamics simulations have been used to calculate the shear viscosity of fluid ar n both in macrovolume system and in porous media at different temperatures, densities and pore widths. Simultaneously, based on the Chapman-Enskog(...
Molecular Structures and Potential Function for PuC and PuC2 Molecules
Li Gan , Sun Ying , Wang Xiao-Lin , Gao Tao , Zhu Zheng-He
2003, 19(04): 356-360  doi: 10.3866/PKU.WHXB20030416
[Abstract](3067) [FullText HTML] [PDF 1445KB](2580)
Abstract:
Density function (B3LYP) method with relativistic effective core potential (RECP) have been used to optimize the structures for the ground states (X5Σ-,X5A2) of PuC and PuC2 molecules. For PuC2(C2v) molecule, the equilibrium geometry, dissociation en...
Thermodynamics of Indium Sulfate Solution
Wang Qin-Ping , Lü Dian-Zhen , Zhang Li , Sun Xue-Li , Hong Mei , Yang Jia-Zhen
2003, 19(04): 361-363  doi: 10.3866/PKU.WHXB20030417
[Abstract](3142) [FullText HTML] [PDF 1147KB](2455)
Abstract:
The thermodynamic properties of the system HCl-In2(SO4)3-H2O were studied by EMF measurement in cells without liquid junction:Pt, H2(101.325 kPa )│HCl(mA), In2(SO4)3(mB),H2O│AgCl-Ag (A)at constant total ionic strength I = 0.2、0.4、0.6、0.8...
Determination of the Diffusion Coefficients of SDS Molecules in SDS/n-C5H11OH/H2O Lyotropic Liquid Crystal
Xu Jian-Xin , Liu Tian-Qing , Guo Rong
2003, 19(04): 364-367  doi: 10.3866/PKU.WHXB20030418
[Abstract](3629) [FullText HTML] [PDF 1430KB](2616)
Abstract:
The diffusion coefficients of the SDS(Sodium dodecyl sulfate) molecules in lyotropic liquid crystal of SDS/n-C5H11OH/H2O system have been determined by the method of platinum microelectrode voltammetry.The results show that the diffusion coefficients...
Effect of Structurally-Specific Carboxylates on Biomineralization of Calcium Oxalate in Gel Systems
Ouyang Jian-Ming , Tan Yan-Hua , Shen Yu-Hua
2003, 19(04): 368-371  doi: 10.3866/PKU.WHXB20030419
[Abstract](3212) [FullText HTML] [PDF 1486KB](2285)
Abstract:
The effects of structurally-specific carboxylates on the crystallization of calcium oxalate(CaOx) were investigated in gel by a double diffusion technique. The ability to inhibit the aggregation of calcium oxalate monohydrate (COM) follows the sequen...
EIS Analysis on the Anodic Dissolution Process of Pure Aluminum in an Alkaline Solution
Shao Hai-Bo , Zhang Jian-Qing , Wang Jian-Ming , Cao Chu-Nan
2003, 19(04): 372-375  doi: 10.3866/PKU.WHXB20030420
[Abstract](3933) [FullText HTML] [PDF 1575KB](2464)
Abstract:
The EIS of the anodic dissolution process of pure aluminum in an alkaline solution was fitted using an expression of Faradic admittance previously proposed by Cao[11-12], based on which the mechanism of the process was proposed. The results show that...
Breaking and Flocculating Purification of Thin-long Carbon Nanotubes from Carbon Fibers
Wang Yao , Wu Jun , Wei Fei , Jin Yong
2003, 19(04): 376-379  doi: 10.3866/PKU.WHXB20030421
[Abstract](3740) [FullText HTML] [PDF 1588KB](2414)
Abstract:
An efficient method for separating thin-long carbon nanotubes (CNTs)from carbon fibers is presented. The process involves grinding, dispersion, flocculating deposition and filtration treatments. SEM, TEM and TGA were used to evaluate the purification...
Influence of Methanol on the Kinetics of Oxygen Reduction on Pt/C and CoPcTc/C
Li Xu-Guang , Han Fei , Xing Wei , Tang Ya-Wen , Lu Tian-Hong
2003, 19(04): 380-384  doi: 10.3866/PKU.WHXB20030422
[Abstract](3947) [FullText HTML] [PDF 1572KB](2647)
Abstract:
The influences of methanol on the performances of Pt/C and CoPcTc(cobalt of tetracarboxyl phthalocyanine)/C heat-treated at 800 ℃ for oxygen reduction reaction(ORR) were studied and compared. The results showed that for Pt/C electrocatalyst methanol ...
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