以不同孔径的多孔阳极氧化铝为模板，采用直流电沉积的方法，在含CdCl2和S的DMSO溶液中制备出了CdS纳米线．SEM、TEM表征的结果表明，在不同孔径的多孔阳极氧化铝模板中，通过沉积时间等条件的控制，制得直径不同、长度可达5μm的平行结构、均匀而连续的CdS纳米线阵列．电子衍射和能谱结果显示所得的纳米线属于六方晶系CdS，线中Cd和S原子比接近1：1．

Adsorption behavior and microscopic structure of propane adsorbed in slit micropores are studied by using the grand canonical ensemble Monte Caro (GCEMC) method. Non-polar propane molecule is modeled as a spherical LJ molecule and the 10-4-3 potential is used for the description of the interaction between propane and a slit pore in the GCEMC simulation. The adsorption, desorption, and capillary condensation have been simulated. The adsorption isotherms and local density profiles in slit pores have been obtained by the GCEMC simulati0n at T = 134. 3K. The microscopic structure of fluids confined in the slit pores is analyzed in detail, which indicates that the GCEMC method is a od tool to understand the microscopic mechanism of adsorption.

 Fe2O3-SiO2 aerogels have been prepared from tetraethoxysilane (TEOS) and ferric nitrate by sol-gel process and supercritical drying technique, and the structure of the aerogel samples has been characterized. The final aerogels which consist of colloidal particles with diameters of about 8 nm were found to be monolithic non-crystalline solid materials with low density and high porosity. The effect of forming conditions of Fe2O3-SiO2 alcogels was also studied, showing that the presence of ferric nitrate aqueous solution in the co-culture medium is essential for efficient preparation and the highest effective concentration of feric nitrate solution is 0. 3500 mol•L-1 over pH range 0 ～ 3 in the sol-gel process. Results were compared with those obtained in measuring single SiO2 aerogels, the strength and the specific surface area of the resultant aerogel samples can be improved apparently by the addition of Fe3+ to the precursor solution in sol-gel process, and the density, specific surface area of the resultant aerogel samples can be controlled by adjusting the concentration, pH value of ferric nitrate aqueous solution. The specific surface area of the aerogel sample can achieve as high as 625. 4 m2• g-1 when the concentration of ferric nitrate aqueous solution is 0.1736 mol•.L -1 at pH=2. 

A quasiclassical trajectory study was carried out on the reaction system of H + CIF, the employed LEPS potential energy surface was fitted by genetic al rithm from the ab initio data. The effect of the reagent's relative translational energy and rotational exciting state, and the distribution of vibrational and rotational energy of the products were obtained. we also t two kinds of trajectory for the path of forming HF, which are the direct trajectory and the migrating trajectory,

 A concept of surplus function for Schrodinger equation is put forward. A novel quantum Monte Carlo approach entitled surplus function method is suggested with use of a novel trial function of significant physical meaning which is based on the proposed surplus function. The trial function is of an iteration-type and suffers no time-consuming parameter optimum in a quantum Monte Carlo process. It is theoretically proved that the energy expectation value obtained from the proposed trial function converges to the exact energy value of the system investigated. In addition, computation formulas and procedures for energy expectation value are presented. Calculations for several molecules indicate that the energy expectation value obtained from the trial function does converge to the exact energy value of the investigated system and the converging rate is very fast as generally only 4-5 iterations achieves over 90% correlation energy. To our knowledge, both the calculating precision and converging rate of the trial function proposed are the highest one in the quantum Monte Carlo approach at present time. 

The self assembly behavior of inclusion complex of 4- N (2' -meraptoethyl) carboxylamino-azobenzene (Azo) with β-cyclodextrin (β-CD) on ld surface have been studied. X-ray photoelectron spectroscopy (XPS ) results suggested that the monlayers of Azo β-CD inclusion complex was formed on ld surface by self-assembly. The molar ratio of azobenzene and β-CD on ld surface was estimated to be 1: 1 by XPS. The apparent electrochemical rate constant (Kobs) of Azo SAM decreases with increasing assembling time that is attributed to increasing packing-density of Azo in the monolayer. The close packed structures in Azo SAM restrict the conformation change of azobenzene units in the film so tha it leads to a decrease of its electrochemical activity. In contras, the Kobs of complex SAM changes slightly with the assembling time. After an assembling time of 76 h, the Kobs of complex SAM is two order of magnitude larger than that of Azo SAM. The higher electrochemical activity of azobenzene groups in the complex SAM than that in Azo SAM suggests that the Azo moieties are separated by β-CD in the complex SAM. 

The catalytic behavior of alumina-supported NiO catalysts for oxidative dehydrogenation of ethane (ODHE) has been investigated in the temperature range of 400 500℃ A much better improvement of selectivity towards ethylene can be observed, i e. the selectivity of 82%~92% for ethylene can be maintained. The optimum yield of ethylene of 25.3% is obtained over 17% NiO/γ-Al2O3 at 500℃. It is suggested that the NiO of non MSSI(Metal-support strong interaction)is the active phase and the nonstoichiometric oxygen in NiO lattice is the active oxygen species for ODHE. Comparing the O2-TPD spectra of NiO with NiO/γ-Al2O3, the high selectivity for ethylene over the alumina-supported NiO catalysts can be explained.

The Zn-substituted Fe_3O_4 composite magnetic fluids were obtained with different surfactants and solvents. Its specific saturation magnetization(σs), the coercivity(Hc) and the size as well as the homogeneity of the composite magnetic particles were systematically measured. The influence of the Zn content and surfactant on their magnetic properties was explained.

The sample 0f SrCoO3-δ was prepared by ammonium nitrate (NH4NO3) co-melted method and the structure of which was characterized by XRD and thermal analysis. The relationship between the oxygen nonstochiometry and the oxygen pressure and temperature was studied under the conditions of temperature 672 - 918 K and the oxygen pressure 0.7 - 59. 3 kPa. The model of the oxygen deficiency formation was firstly suggested and the mathematic formula describing the phase equilibrium of the SrCoO3 -δ-O2 system was given. The general applicability of the deficiency model was evaluated for the example of SrFeO3- δ. The enthalpy change and the entropy change of the SrCoO3-δ-O2 system in the process of dissolving oxygen were measured to be (75. 3 ±1. 2) kJ•mol-1 and (96. 7 ±1. 5) J•mol-1.K-1 respectively.

Four monnuclear Co(Ⅱ) and Fe(Ⅱ) complexes([Co(L1)2] (ClO4)2. (CH3CN) (1 ),[Fe(L1),] (ClO4): (H2O) (2 ), [Co(L2) ] (ClO4)2(3 ), [Fe(L2) ] (ClO4)2. 2H2O (4)(L1 = 4'-Pheny]-2, 2,: 6', 2"-terpyridine and L2 = N，N，N -tris (2 - (2-pyridylmethylimino) ethyl ) amine )were synthesized. The structures of complexes 1 and 3 were determined. Crystals of the two complexes belong to monoclinic space group and their cell parameters are: 1 a = 1. 0855(4) nm ,b= 1. 6201 (5) nm, c = 2. 5236(5) nm, β= 92. 63(2)°, V= 4. 433(1) nm3; 3 a =2. 8351 (8)nm, b = 1. 0670(3) nm, c = 1- 9255(5) nm, β= 101. 03(4)°, V= 5. 717(2) nm3. The redox potentials of complexes 2 and 4 are E = 0. 78 V and 0. 63 V, respectively and the maximal of their d-d transition absorption bands are located at 565 and 521 nm, respectively.

Ultrafast internal conversion (IC) and vibrational relaxation dynamics of electronically excited butylphthalocyanine (BuPc ) and tetra-phenylporpyrin (TPP ) molecules in solution are theoretically studied on the basis of the perturbative density operaor method and the transient linear susceptibility theory. Femtosecond time-resolved profile of fluorescence depetion is simulated with a single vibrational mode. The internal conversion, the vibrational relaxation and the solvation rate constants in electronically excited states are determined. The results show that the sharp peak of fluorescence depletion reflects primarily the internal conversion process from the S2 state to the S1 state of BuPc and TPP.IC occurs in a 200 fs time scale.

The reaction of methylene radicals in their 3 B1 electronic ground state with molecular NO was studied. Pure CH2(X 3 B1 ) radicals were produced by UV photolysis of ketene at 351 nm. The products were measured by Time-Resolved Fourier Transform Infrared (TR-FTIR) spectrometer. CO.OH .NH2 and HOCN or its isomer HNCO were found as primary products and several possible channels of this reaction were suggested.

The effects of the synergism among NiO, MoO3 and Al2O3 on the properties of the hydrodesulfurization (HDS) catalysts have been investigated by means of the techniques of XRD, TPR,XPS and chemisorption. The results indicate that the dispersion of MoO3 on the catalyst is improved owing to the presence of NiO. A complex on the surface of the support, formed by the action of NiO with MoO3 can be easily reduced and sulphized. There is also synergism on catalysts Co-Mo/Al2O3 and Ni-W/Al2O3, but they differ from the one on Ni-Mo/Al2O3 in some aspects.

Methanol dehydrogenation over CU/SiO2 prepared by different method was investigated in a fixed-bed reactor TPR was used to characterize the reduction property of the catalysts. Experimental results showed that catalysts with different initial structure exhibited different catalytic behavior in methanol dshydrogenation. With the reaction ing on the activity and selecivity of methyl formate and CO decreased and the selectivity of formaldehyde increased due to the sintering and carbon deposition on the surface.

 A novel quinoline derivative 6-(10-thiol-decaoxy ) quinoline (abbreviated as QC10SH )was synthesized and its self-assembled monoayers (SAMs) were prepared on ld for the first time. Wettability measurement on QC10SH SAM reveals a hydrophilic surface. RA-IR researches suggests that the SAM has formed highly-organized and closely-packed structure. A method is developed for quanitatively evaluating the molecular orientation in monolayer. By this method the result that the twisting and tilting angles of QC10SH molecule in SAM are 50±4° and 24±3°respectively has been obtained.

Density data have been reported for glycine, DL-α-alanine, DL- α-amino-n-butyric acid, DL-valine and DL-leucin in aqueous solutions of 0. 5, 1. 0, 1. 5 and 2. 0 mol. kg - 1 sodium butyrate at 308. 15 K. The apparent molar volums V2,? and standard partial molar volumes V2,?Θ for the amino acids in aqueous sodium butyrate solutions have been calculated. The linear correlation between V2 and the number of carbon atoms in the alkyl chain of the amino acids has been observed and utilized to estimate the contributions of the charged end groups (NH3+, COO- ), CH2 group and other alkyl chains of the nmino acids to V2,?Θ. The results show that values for ( COO- ) increase, while those for CH2 decrease, with sodium butyrate concentration-.The hydration number of the amino acids decreases With increasing electrolyte concentrations. These phenomena are discussed by means of the dehydration effect of electrolyte on the amino acids.

Solute diffusion in polymers is studied at infinite dilution of solute by inverse gas chromatography. The diffusion model proposed by Romdhane and Danner is applied in thes study. and the thickness of polymer film in packed column is evaluated using the method proposed by Braun and Guillet. The diffusion coefficients at infinite dilution for CH2Cl2, CHCl3, C2H4Cl2 and CCl4 in polyethylene are determined. It shows that: 1) The smaller is the molecular volume of the solute, the larger is the diffusion coefficient. 2 )The diffusion coefficient increases with temperature.