Ring tubes (tori) have been observed from the carbon soot. The sample was prepared in the pure nitrogen atmosphere by arcing the graphite electrodes, which was covered with aluminum film. Based on their TEM images, structural model and possible formation mechanism of the species were described.

The enzymetic activity of RNaseA solubilized in reverse micelles formed in cyclohexane by dodecylammonium butyrate(DAB) and water has been investigated with the use of cytidine 2’ , 3’ -phosphate as the substrate. In the investigated concentration range, RNaseA exhibited a "superactivity" in the DAB reverse micelle.

Porous silicon (PS) fabricated by anodizing have recently become the subject of intense interest due to their room temperature visble light emission properties. However, highly porous silicon made by electrochemical etching is fragile and tends to craze during normal drying in air after taken out from HF based solution. The preparation of highly porous materials by sol-gel processing followed by supercritical drying was carried out by Kistler in 1931. Since 1985, the sucpercritical drying (SD) has been used successfully to prepare a variety of aerogels, comprising a void fraction of more than 90%. This technigue has now been applied to prepare luminescent porous silicon on both <100> and <111> C-Si substrates. Porosities up to 94% have been achieved, which were determined by gravimetric measurement. Its morphological feature, microstructure and photoluminescence properties exhibit novel characteristics from those conventionally anodized porous silicon. It has been demonstrated that anodization and supercritical drying can yield ultra-high porous luminescent PS with minimal damage and much higher degree of perfection than that of previously attained. It is very interested that the PL intensity may be improved by SD method.

The microemulsion method for preparing ZnO nanocrystallites was reported. Through measuring ZnO microcrystllite ESR spectra, we found that at room temperature it has a significant ESR signal and its intensity descends with the increase of annealed temperature. This result is in contrast with that of bulk ZnO which is a diamagnetic material and no ESR signal. Finally it was found and verified that on the surfaces of ZnO nanocrystallites there are a lot of oxygen vacancies and defects which trap electrons and form paramagnetic centers to provide the observed ESR signal.

Viscosities and densities at 298.15 and 308.15K are reported for NaCl and KCl in aqueous sucrose solutions. The viscosity B coefficients and partial molar volumes at infinite dilution have been calculated. The experimental results show that B coefficients increase with the increase of sucrose concentration and of temperature and that the two electrolytes are structure-breakers for the sucrose aqueous solutions. The terms of solute-solute and solute-solvent interactions in ternary water-sucrose-electrolyte systems are discussed. Also the activation parameters for viscous flow of NaCl and KCl in this system have been calculated.

In this paper, the binary adsorption isotherms of acetone-n-hexane, toluene-n-hexane, benzene-n-hexane and n-pentane-n-hexane on partial graphitizing lamp black are presented. The adsorption isotherms for pure gas are also obtained. The adsorption regularity of these four binary gas adsorption on silica gel, silylanization silica gel and partial graphitizing lamp black is summerized respectively. It will be seen from the experimental results that the adsorption behavior of the vapor mixtures can be predicted basicoly from the isotherms ofo pure components. The extent of predominant adsorption can be predicted by the first layer adsorption heat of the individual pure components.

The structures of Mo/HZSM-5 catalysts with different molybdenum loadings were characterized and the reaction performances of methane dehydro-oli merization over these catalysts were investigated. It was found that the BET surface areas, micropore volumes as well as the surface acidities of the catalysts decreased with the increasing of molybdenum loading. When the molybdenum loading was greater than 5%, molybdenum would impose significant influence on the crystalline structure of HZSM-5 zeolite and MoO3 phase would appear. The optimum molybdenum content for the conversation of methane to benzene and ethylene was about 2%. The synergistic effect between molybdenum-oxygen species and the acidic sites of HZSM-5 plays an important role in the catalysis conversion of methane as both MoO3 and HZSM-5 alone showed little reactivity. The molybdenum species were reduced and the acidic sites were covered by carbonaceous substances after the deactivation of catalysts. The carbon deposition seems to be the predominant reason for the catalyst deactivation because the catalyst activity could be rejuvenated after burning off coke.

ESR spectra and viscosity measurement have been used to study the aggregation behavior of two kinds of sulfonated butyl rubber ionomers. It was found that at low concentration, intramolecular aggregation occurred, resulting in a lower reduced viscosity, and at high concentration, intermolecular aggregation occurred, resulting in a higher reduced viscosity. The degree of aggregation (DA) can be expressed as a function of ionomer concentration by an empirical equation, DA=Aexp(kc2). The constant k related to tendency of aggregation of ionic groups. It was found that the value of k decreased with increasing hexanol content, indicating that the hexanol-solvation of the ionic groups could weaken the tendency of the ionic aggregation.

The hydrolysis of tetraethyl orthosilicate in the preparation of monodisperse silica particles was studied by means of extract-freeze separate-GC analysis. The effect of the parameters on the hydrolysis rate was investigated in the temperature range: 25-45℃; ammonina concentration: 0.5-0.2mol•L-1; water concentration: 6.0-15.0mol•L-1.A kinetics eqution of hydrolysis was obtained by the which could be used under experimental conditions most in use in the preparation of monodisperse particles in ethanol with ammonina as catalyst.

The protonation reaction of eight kinds of amino acids-glycine, L-alanine, L-leucine, L-isoleucine, L-valine, L-phenylalanine, L-methionine, and L-tryptophan-at 298.15K and ionic strength I=0.1 (0.1 mol•dm-3 KNO3), have been studied by titration calorimetry. The thermodynamic functions of the protonation of these reactions were determined. The protonation of carboxyl group was studied by using nitric acid as titrant, and the protonation of amino group was studied by using imidazolium ion as titrant. The results are in od agreement with literature values.

Human Phospholipase A2 (PLA2) plays important role in the inflammation process. Inhibition of PLA2 could represent a possible point of therapeutic intervention in inflammation disorders. The crystal structure of PLA2 has been solved by Wery et al. In order to understand the interaction between the ligand and the enzyme, a known inhibitor was docked to the crystal structure of PLA2 to form a complex. Then, PLA2 and its complex have been investigated by molecular dynamics simulation under the same conditions, using program CHARMM. On analysis of the complex model, we found an enlarged pocket with lower mobility compared to the uninhibited enzyme. The catalytic center is more flexible in complex, but the dynamic behavior of the remaining part in the enzyme is similar to that in the simulation. The analysis provides valuable information for drug design.

The equilibrium molecular geometries of four different conformations and energy barriers of all possible conformational interconversion paths were calculated for 25,26, 27, 28-tetrahydroxycalix[4]arene based on CNDO/2 method. The rational mechanism of conformational interconversion was proposed, and a partial cone conformation was suggested as a key intermediate for the interconversion. Some experimental phenomena were well explained by using the mechanism.

The synthesis and the structure of graphitic nanotubes and buckybundles were studied by DC arc- discharge method and high resolution electron microscope respectively. The nanotubes are concentric tubings, 0.34nm between the consecutive carbon-layers in the nanotube walls and closed at the ends. The single-layered nanotubes, graphitic onion and the onion-shaped structure encapsulated with crystal nuclei were also observed. The microscopic structure of buckybundles is the same as that of nanotubes. Micrograph shows that the buckybundles are whiskers 0.2-0.6mm in diameter and 3-8mm in length, and orient in the direction of the electric field. The formation of buckybundles is supposed to be induced by crystal nuclei due to the presence of impurities in the doped graphitic rods.

Infrared studies of adsorbed CO and NO on Pt/Al2O3, Re/Al2O3 and PtRe/Al2O3 were made to obtain information on the surface properties of Pt and Pt-Re reforming catalysts. The Pt/Al2O3 and Re/Al2O3 catalysts with very low concentration of supported metals and commercial Pt-Re/Al2O3 catalyst have been studied. The concentration of Pt is 0.22%, and Re is 0.43%(mass fraction). The results indicate that the infrared spectra of competitively adsorbed probe molecules NO and CO can be used to characterize the surface structure of Pt and Re on reduced Pt-Re/Al2O3 catalyst, and to make semiquantitative analysis. More direct evidence of infrared spectra of competitively adsorbed NO and CO indicates that there is no formation of Pt-Re alloys or metallic clusters on the surface of reduced Pt-Re/Al2O3 catalyst.

In this paper, the self-organization neural network tree is presented to discriminate the amorphous state of trinary fluoride on the basis of some chemical bond parameters. And the computer intelligence expert system is built. The successful rate is high. The results indicates that the performance of the neural network method is od, and therefore it might be referred as an effective supplementary technique for the discrimination of amorphous state of compounds.

Monodisperse silica spheres were prepared by hydrolysis and condensation of tetraethoxysilane (TEOS) in a mixture of water, ammonia and ethanol or acetone at 25℃. The spheres were studied with 13C CP-MAS NMR and their carbon contents were determined. It was found that TEOS was hydrolyzed completely during the sythesis process of monodisperse silica particles and that the carbon inside the silica is in the form of free solvent sheilded in the silica, this is, in accord with the mechanism of aggregation growth.

A new type of bifat-chain amphiphilic molecules 1,10-bistearyl-4,6,13,15-tetraene-18-nitrogencrown-6 (NC), was synthesized and adopted as an spacer for an optically nonlinear hemicyanine derivative(DAEP) dye to form interleaved Y-type LB multilayer films. The second harmonic (SH) intensity increased quadratically with the bilayer number due to improvement of the structural properties by insertion of the long hydrophibic chain of the DAEP between two fat-chains of NC.

Influence of Ag(Ⅰ), Co(Ⅱ) and Ni(Ⅱ) ions on oxygen anodic evolution at Pt and Ti/Pt/PbO2 electrodes was investigated in surphuric acid solutions. The oxygen evolution reaction at Ti/Pt/PbO2 electrode in surphuric acid solutions is characterized by two linearφ~ lgi relationships. At low c.d. it is close to 2.303RT/(1+β)F, whereas at high c.d. it is close to 2.303RT/βF. In the presence of Ag(Ⅰ) or Ni(Ⅱ) ions in the electrolytic solution the Tafel slope of oxygen evolution tends to be low, 2.303RT/(1+β)F (withβ=0.5). However, the oxygen evolution reaction at Pt electrodes in H2SO4 or CoSO4﹢H2SO4 solutions is characterized by one linearφ~ lgi relationship. The Tafel slope is close to 2.303RT/βF. In the presence of Ag(Ⅰ) or Ni(Ⅱ) ions in the electrolytic solution the Tafel slope of oxygen evolution tends to be low, 2.303RT/(1+β)F. The oxygen anodic evolution reactions are catalyzed by Ag(Ⅰ), Co(Ⅱ) and Ni(Ⅱ) ions in the electrolytic solution. When Ag(Ⅰ) or Ni(Ⅱ) was mixed with Co(Ⅱ), a promising catalyst for oxygen anodic evolution with higher catalyst activity than either of them alone was found. A comparison of the PbO2 electrode and the Pt electrode has also been given.

vA modified Xα-SCF method is proporsed for calculating atomic structure parameters of a molecule and further characterization or calculation of some other properties of a molecule could be performed based on the calculated parameters. The method could be used to calculate the atomic parameters in different environments. Since the basic parameters as wavefunctions, radial distribution functions and scattering factors were known by the calculation, the method in fact can be extended to the calculation of various atomic structural parameters. In addition, the calculation could be carried out by a micro-computer, it is time-saving, and the calculation results are comparable with those from the ab initio method.

Independent atom model (IAM) is generaly used in gaseous electron diffraction (GED) experiment. This means that the effect of the charge redistribution in a molecule is neglected in general case in GED data analysis and the information of the effect could be taken from the residual intensity. In this work, various methods were suggested to calculate the elastic scattering factors for S, F atoms in SF6 molecule (modified IAM or MIAM) and the residual intensity of 40keV electrons scattered by the same molecule. Bonham-type parameter method was selected to achieve od agreement with experimental results and the charge redistribution was determined according to these parameters. Further comparison was made between different methods and their results.

In this paper, the effect of a H local impurity on the electronic structure of a quasi-one-demensional chain of Li atoms have been investigated by use of the Hartee Fock Green Matrix Method. Symmentrical and unsymmentrical system are both calculated. The result show that, due to the local impurity, the charge distribution in the infinite chain change, bound states and resonance are discovered in perturbed system. The effects of conformational change of the local impurity on the electronic structure of the electronic structure of the infinite chain are discussed. All models are also calculated with Molecular Cluster Method. The results of MC method and HFG method are compared. All calculation are at ab initio level.