TiO_2 nanocrystalline films were prepared on glass, ITO and p-Si substrates. Degradation of Rhodamine B was used to assess the photocatalytic activity of the films. It was found that photocatalytic activity of TiO2 films on ITO and p-Si are higher than that on glass, and the film grown on ITO is the best. In addition, crystalline phases and surface morphology of TiO_2films were also affected by different substrates. Surface Photovoltage Spectra was used to analyze surface states and energy levels of the films. Separation of photogenerate electrons and holes was promoted due to matching of the energy levels between TiO_2 films and ITO as well as p-Si. High photocatalytic activity was then obtained because more photogenerate electrons and holes took part in photocatalytic reaction on TiO_2 surfaces.

Titania gel is very sensitive to change of color to blue-purple by UV irradiation and to brown color under extra electric field polarzation. The UV absorption spectra of the photochromic (PC) and electrochromic(EC) titania gel are different to that of the nanocrystalline TiO_2 which changes to blue color by UV irradiation or under extra electric field polarization. The steady-state ESR measurements at room temperature indicate that ESR signals of Ti3+ appeared in PC and EC titania gel with the g values corresponding to 1.9505 and 1.9512, respectively.

The liquid structures of Al_0.9Fe_0.1 and Al_0.9Fe_0.05Ce_0.05 alloys and the microstructure of the Al_0.9Fe_0.05Ce_0.05 amorphous alloy have been studied by X-ray diffraction (XRD), and the crystallization behavior of the amorphous alloy has been investigated by differential scanning calorimetry (DSC). The distinct prepeaks have been found from the structure factors of the liquid and amorphous alloys. The structural size of chemical short-range order (CSRO) corresponding to the prepeak increases with decreasing temperature, but its structural unit size remains constant. The addition of Ce can increase the structural size of CSRO and its unit size, and improve the interaction between atoms, so it is helpful to the Al-based glass formability. The structural unit corresponding to the prepeak is an icosahedral quasicrystalline structure with a Fe atom as the interstitial atom, and this structure has already formed in the liquid alloy and can be reserved in the amorphous alloy.

The conformation, aromaticity and gas--phase acidity (free energy of deprotonation, ΔGΘ ) of 1, 2- dithiosquaric acid (3, 4 - dihydroxy - 3 -cyclubutene- 1, 2 - dithione ) were calculated at the SCF and MP_2 and B3LYP levels using 6-311G(d, p) and 6-311 + G(d, p) basis sets. The global minimum found on the potential energy surface of 1, 2-dithiosquaric acid presents a planar conformation. The ZZ isomer was found to be the most stable one of the three planar conformers. The aromatic stabilization energy (EAS,) and magnetic susceptibility exaltation(Λ) were also computed by using the homodesmotic reaction and RHF-CSGT (Continue set of Gauge Transformations) (IGAIM, a slight varation on CSGT) and B3LYP-CSGT(IGIAM) methods at the 6-311 + G(d, p) level. The calculated EAS and were more negative values, indicating that 1, 2-dithiosqaric acid is aromatic. Thus the titled compound fulfilled the geometrical, energetic and magnetic criteria of aromaticity. The most reliable theoretical gas-phase acidity are C _298.1Θ,=1278. 2 kJ• mol -1 and G_298.1Θ= 1648. 5 kJ• mol-1.

The electrocatalytic oxidation of ethanol on Pd/GC, Pt/GC and Pd-Pt/GC alloy electrodes prepared by electrodeposition was studied in alkaline medium (1. 0 mol•L-1 NaOH). The experimental results show that a synergism was observed on Pd-Pt/GC alloy electrodes for the electrocatalytic oxidation of ethanol——yPd =0. 336 Pd-Pt/GC alloy electrode demonstrates the highest activity, the corresponding exchange current density is more than 30 times greater than that on Pure Pt/GC electrode.

The titled quaternary system CaSO4-Ca (H2PO4 ) 2 - C O (NH2 ) 2 -H2O and its ternary boundary system Ca(H2PO4 )2-CO(NH2 )2-H2O have been investigated at 25℃ in order to develop complex fertilizer. One new compound Ca(H2PO4)2•CO (NH2)2 was found in the ternary system. There were two complex compounds Ca(H2PO4)2• CO(NH2 )2 and CaSO4• 4CO(NH2 )2.

The densities of the mixtures of CO_2- n-pentane and CO_2- n-heptane were determined at 308.15 K under the pressure range from 7 to 12 MPa. The partial molar volumes of the solutes were calculated. Intermolecular interaction between CO_2 and the solutes was studied based on the partial molar volume data and Monte Carlo simulation.

Four fully optimized geometries of (HN_3)2 by the ab initio method at the HF/6-31G level are Obtained, and the intermolecular interaction energy is calculated with MP4SDTQ electron correlation correction and basis set superposition error correction. The computed results indicate that N_3H…NHN2 is the most stable one of the four optimized (HN3)2 structures and its intermolecular interaction energy is -- 16. 07 kJ• mol--1.

The crystal structure and stability of A2BC60 and A3C60 have been investigated. The Madelung constants, cohesive energies, crystal lattice constants and bulk modulus obtained have been used to study the effect of short-range interaction. The results show that the short-range interactions have a great influence upon the stability of crystal and the octahedral alkali. The calculated results of lattice constants in K3C60, RbK2C60 and CsK2C60 are in agreement with the experimental ones.

Molecular aggregates of rhodamine labeled phospholipid T1391 on LB films at different surface pressures have been investigated by optical spectroscopy and atomic force microscopy (AFM). Different types of molecular aggregates which show peak shifting and band broadening in the spectra were confirmed by the morphological AFM image. The rhodamine chromophores in the aggregates were suggested to orient at an angle of about 45 degree on the mica surface based on exciton theory and surface pleasure-area isotherm.

Nano-sized amorphous nickel sulfide has been prepared in a mixed aqueous solution of Na2S2O3 and Ni2SO4 compounds using r-irradiation at room temperature. The obtained precipitate after r-irradiation was washed and dried at 60℃. It was then crystallized by calcination in a now of ar n at 160 -- 500℃, respectively. All these samples were characterized by X-ray diffraction and extended X-ray absorption fine structure (EXAFS) spectroscope. No peak is detected in the X-ray diffraction patterns of 60℃ dried and 160℃ calcined samples, it reveals that particles in these two samples are in amorphous states with high level of disorder. Several weak peaks are found in the pattern of 300℃ calcined sample and they become stronger in that of 400℃ and 500℃ calcined samples. All these peaks are due to NiS compound. EXAFS results demonstrate that the nickel sulfide particles in 60℃ dried sample are present in a tetrahetral structure with an average Ni -- S coordination distance of 0. 221nm and a Ni - S coordination number of 4.4, which are changed to octahedral structures with Ni - S coordination distances of about 0. 238nm and Ni - S coordination numbers of near 6.0 after calcined at above 300℃. Both the tetrahedral species and the octahedral species exist in 160℃ calcined sample.

Phase state and structure of liquid crystal in sodium dodecylsulfonate middle phase microemulsion were studied. The following facts has been proved by 2H NMR quarsplitting and small angle X-ray diffraction techniques, two kinds of lamellar liquid crystal were coexisted in suitable salt concentration. Order parameters of liquid crystal were calculated from ESR anti-isotropic spectrum.

A new method was used to prepare a calix [4] arene-bonded silica stationary phase. The chemically modified calix[4] arene 1 was attached to silica gel via the silane coupling reagent γ-(ethylenediamino ) -propyl-triethoxyl-silane. The resulting bonded phase was characterized by 29 Si and 13C cross polarization/magic angle spinning(CP/MAS) nuclear magnetic resonance(NMR) techniques.

The phase diagrams of Na_2CrO_4- (NH_4)_2CrO_4-H_2O system at 20℃ and 50℃ have been determined by solubility method. The experimental results have also been verified by mathematical method. The phase diagrams show that there is a double salt of NaNH_4Cro_4• 2H_2O formed in the system, which will decrease the purity of (NH_4)_2CrO_4 Consequently, a method is found to separate the fixture of ammonium chromate and double salt by analysing the phase diagrams.

The standard enthalpy of formation (f, Hm,298.2K= -1342. 11 KJ• mol--1 ) of the double salt of Zn2HIO6. 1. 25H2O was determined by calorimetry in a new model isoperibel reaction calorimeter. The calorimetric solvent is an acid solution consisting of 3 mol• L-1 HNO3.

Penicillin-G potassium salt (Pen-K) shows hydrotropic action to the system of CTAB/ n-C5H11OH/H2O, due to the interaction between the polar groups of Pen-K and CTAB. Pen-K can be solubilized in the pro-oil side of the interphase of O/W and W/O microemulsion droplets, the water penetrating into the interphase of the droplets is prevented from contacting with Pen-K by n-C5H11OH which is solubilized in the polar group side, so that the stability of Pen-K was enhanced compared with that in water. However, Pen-K can not show hydrotropic action in SDS and Triton X-100 systems, and the hydrolytic rate of the Pen-K in the system of SDS and Triton X-100 is the same as that in water because of the effect of surfactant charge.

A new chemical method to calibrate the instrument constants of conduction calorimeter, including the cooling constant a of thermal system and the cooling constant β of thermal element which are related with thermal conductivity of the thermal system, has been proposed on the basis of the single parameter or double parameters theoretical model of conduction calorimeter and thermokinetic equation of chemical reaction. This method has been applied to calibrate RD496 II microcalorimeter，and a significant result has been obtained.

The reaction of silver and sulfur clusters was studied with Laser Double Ablation Reactor-Tandem TOF MS, and [AgS4]+, [AgS8] +, [AgS12] + and [AgS16] + were detected as the main products. The 193nm laser photodissociation of [AgS12] +. and [AgS16] + gave mainly [AgS4] + and [AgS8] + respectively. Photodissociation products of [AgS8]+ were Ag+, [AgS2] + and [AgS4] +, and that of [AgS4] + was not detected. We also discussed the possible mechanism of the reactions forming Products [AgS12 ] + and [AgS16] +.