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2003 Volume 19 Issue 8
2003, 19(08): 681-685
doi: 10.3866/PKU.WHXB20030801
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...
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...
2003, 19(08): 686-688
doi: 10.3866/PKU.WHXB20030802
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 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...
2003, 19(08): 689-694
doi: 10.3866/PKU.WHXB20030803
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...
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...
2003, 19(08): 695-700
doi: 10.3866/PKU.WHXB20030804
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...
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...
2003, 19(08): 701-704
doi: 10.3866/PKU.WHXB20030805
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 ...
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 ...
2003, 19(08): 705-708
doi: 10.3866/PKU.WHXB20030806
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, ...
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, ...
2003, 19(08): 709-713
doi: 10.3866/PKU.WHXB20030807
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...
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...
2003, 19(08): 714-717
doi: 10.3866/PKU.WHXB20030808
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...
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...
2003, 19(08): 718-722
doi: 10.3866/PKU.WHXB20030809
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...
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...
2003, 19(08): 723-726
doi: 10.3866/PKU.WHXB20030810
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...
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
2003, 19(08): 727-732
doi: 10.3866/PKU.WHXB20030811
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...
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...
2003, 19(08): 733-736
doi: 10.3866/PKU.WHXB20030812
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-...
(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-...
2003, 19(08): 737-741
doi: 10.3866/PKU.WHXB20030813
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...
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...
2003, 19(08): 742-746
doi: 10.3866/PKU.WHXB20030814
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...
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...
2003, 19(08): 747-750
doi: 10.3866/PKU.WHXB20030815
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...
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...
2003, 19(08): 751-756
doi: 10.3866/PKU.WHXB20030816
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...
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...
2003, 19(08): 757-761
doi: 10.3866/PKU.WHXB20030817
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 ...
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 ...
2003, 19(08): 762-765
doi: 10.3866/PKU.WHXB20030818
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...
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...
2003, 19(08): 766-769
doi: 10.3866/PKU.WHXB20030819
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...
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...
2003, 19(08): 770-773
doi: 10.3866/PKU.WHXB20030820
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 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...
2003, 19(08): 774-778
doi: 10.3866/PKU.WHXB20030821
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...
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...
2003, 19(08): 779-784
doi: 10.3866/PKU.WHXB20030822
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...
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...
