Dispersion of MoO3, NiO, ZnO on rutile TiO2 with low specific surface area was studied with Mercury Porosimeter, SEM, XPS and Ammonia Extraction method. The dispersion thresholds of MoO3, NiO, ZnO on three rutile TiO2 carriers were obtained with XPS, and com-pared with those on anatase TiO2 with high specific surf are area. Ammonia Extraction method was used to identify the surface oxide species interarting with support surface in different strength and it was found that the proportions of oxides that can not be extracted by ammonia extraction are different for MoO3, NiO and ZnO which are supported on rutile TiO2.

 Based on the principle of the genetic al rithm, we have established a modified genetic al rithm program for molecular geometry optimizations, and performed calculations for a Lennard-Jones molecule with 38 atoms. The obtained ground state structure can not be give neither by a maximum of the total adjacency or by a minimum of the Wiener index, and then clearly shows its abnormal topological properties, fully contradicting Fritsche's toplogical criterion for estimating the ground state structure of a Lennard-Jones molecule.

 By using H2-TPR, XPS, and EPR spectroscopic methods, the reducibility of theMo/HZSM-5 based catalysts and valence-states of the Mthspecies on/in the functioning catalysts were investigated. The results of H2-TPR showed that the proportion of the Mo-species reducible to lower valence state(s) in the catalyst prepared at high calcination temperature (973K) was pronouncedly decreased, most probably due to aggregation of the Mo-species and formation ofMoO3 crystallites. XPS measurement on the acid-promoted Mo-ZnSO4/HZSM-5 catalyst indicated that there existed Mo-species with mixed valence-states at the surface of the functioning catalyst, with Mo4+ in major (ca. 85mol%) and Mo5+ in minor (ca. 15mol%) in quantities. A strong EPR signal (g|| =1.88, g⊥=1.93 ) assignable to Mo5+ appeared in the EPR spectrum taken on the Mo/HZSM-5 catalyst prepared at the calcination temperature of 973K; whereas the intensity of this signal was pronouncedly decreased for both MthZnSO4/HZSM-5 and Mo/HZSM-5 catalysts prepared at the calcination temperature of 673K- The results of the present work indicate the absence of proportional correlation between high activity of methane conversion over the strong acid-promoted Mo/HZSM-5-based catalysts and the concentration of Mo5-sites at the surface of functioning catalysts, and are in favor of the following viewpoints, i.e., the crucial first step of activation-dehydrogenation of methane was more likely to be mainly via the pathway of B-acid-assisted dehydrogenation by heterolytic splitting of C-H bond, whereas the lower valence Mo-species (mainly Mo4+) may play a key role in the stabilization of metal-carbene intermediates and in the sequent aromatization.

 Oxidized K-Mo catalysts supported on 7-A12O3 or SiO2 were prepared by impregnating the supports with KCl and ammonia heptamolybdate solutions and calcination at 500 ℃Unsupported oxidized K-Mo catalyst was prepared by mixing KCl and ammonia heptamolybdate compounds and calcination at 500 ℃ Both the supported and unsupported catalysts were recalcined at 800 ℃. These samples were sulfided for mixed alcohols synthesis from syngas. It is found that for 500 ℃ calcined samples, the selectivity to mixed alcohols is enhanced in the order of K-MoOa/γ-Al2O3<K-MoO3/SiO2 < K-Mo catalyst. So the chararterization of the support show obvious influence on the catalytic reaction for mixed alcohols synthesis. For 800 ℃ recalcined catalysts, the selectivity to mixed alcohols is similar for the three catalyst samples, the characterization of the support show much weak influence on the catalytic property.
The acidities of these catalysts were measured with ammonia adsorption and TPD. It is found that low selectivity to mixed alcohols for supported catalysts, by calcination 500 ℃, can be due to that part of acid sites on the supports are still existed, which decompose some of the alcohols during the reaction. With recalcination at 800 ℃, the selectivity to mixed alcohols for supported catalysts become increased, which is due to that stronger interaction between the potassium component and the support suppresses more acid sites. This idea is supported by the activities for ethanol decomposition over both the oxidized and the sulfided catalysts. It is concluded that the surface acidity of the catalysts is important for the reaction tendency to form alcohols or to form hydrocarbons from CO hydrogenation.  

The thermal pressure coefficients of 2-methylpentanwe,3-methylpentane and n-hexane over the temperature range of 293.15318.15K have been measured. A model based on correspending state principle is used to describe internal pressures of alkanes .The parameters of the model are well correlated with molecular connectivity indices. It is shown that this method can be used to predict internal pressures of various alkanes over wide temperature range from triple point to critical point.

The density functional theory is used to study the molecular structure, electronic structure and chemical bonding of EuS2 and Eu2S. It is shown that EuS2 has both bent and linear configurations, whereas Eu2S has only the bent one. There is chemical bond between S-S, as well as between Eu-Eu atoms. In these molecules, Eu and S are in the normal valent state with their valence shell satisfying the octet rule. The calculated ionization potentials and atomization energies are in fairly od agreement with the experimental values. The relativistic effects only slightly influence the geometry and vibrational frequency of the molecules while significantly influence the MO levels and the bonding energy, but the spin-orbit interaction does not result in an important effect.

The mechanism of unimolecular ion decomposition reaction of acetanilide and p-aminoasetophenone has been studied from both the experimental and the theoretical aspects. Experimentally metastable peaks were determined by lined scan of magnetic field and electrostatic field in mass spectrometer. Decomposition pathway of the two compounds in mass spectrometer was obtained theoretically, on the basis of molecular orbital theory, ab initio calculations with the3-2l basis sets hate been used to investigate the variations of energy in reactions. Total energy difference (△E) between parent ion and decomposition product was obtained by calculation. Ac-cording to the principle of the stability of product and of favourable energy, the reaction of least △E is dominat in the competitive decomposition reactions. Calculated result and that, of analysis by mass spectrometry are in agreement.

Nano-crystalline titanium oxide(TiO2) was prepared by the high-temperature thermo-hydrolysis method and crystallized in organic media. Microcrystalline was characterized by TG-DTA, XRD, BET and TEM methods, the average diameter of this titanium dioxide is 12nm with the surface area greater than 100m2•g-1, and the crystal is of anatase structure over a relative wide temperature range. The photocatalytic activity of this titanium oxide was determinated by measuring the rate of degradation of methyl orange and the rate of formation of degradation product. The results showed that this titanium oxide has much higher photocatalytic activity.

The deposition rate of Ni-P electroless coating and the decomposition rate of H2PO, were studied by analyzing the mass and the P content of the electeroless coating, and by measuring the volume of the evolved hydrogen. Based on the mixed potential theory, electroless plating current, which can be expressed by the reaction rate, was obtained by analyzing the polarzation curves of Ni-P in solutions of various composition. The reaction is consistant with the one electron transfer mechanism. The influnce of the solution pH on electeoless plating rate and electroless plating effeciency was explained.

The 4th period transition-metal lacunary monosubstituted molybdophosphoric and tungstophosphoric complexes with Keggin structrue were synthesized. The synthesis conditions were discussed. The repair effect of the changing of the transition- metal ions electronic configuration on the substituted ligands was characterizated by the vibration of P-O.

 Effect of supported Pt on reduction and sulfidation for Pt/MoO3 and Pt/MOS2 catalysts were studied by pulse reduction-sulfidation, flow reduction-sulfidation, temperature programmed electrical conductivity, temperature programmed reduction technique and X ray diffraction analysis. It was found that, for Pt/MoO3 the addition of Pt greatly promoted the reduction and sulfidation of MoO3, it was also shown that, for Pt/MoS2 Pt obviously facilitated the reduction of MoS2 to form S-vacancy, leading to an increment of the concentration of coordinative unsaturated molybdenum.

 A set of 20 novel imidazole-1-carboxylates compounds inhibiting botrylis cinerea has been investigated by Comparative Molecular Field Analysis (CoMFA). Quantitative Structure -Activity Relationship (3D - QSAR) model with high prediction has been obtained. The result showed that the steric effect is the dominant factor affecting the activity. And the stock action of aromatic rings which may by related to the recognition of acceptor has been found.

ZnCl2/Y catalysts prepared by solid-state reaction of anhydrous ZnCl2 and Y zeolites under microwave irradiation were characterized by XRD, IR and AAS. ZnCl2 was intercalated in Y zeolites and dispersed on the surface of Y zeolite, part of ZnCl2 dispersed could result in solid-state ion exchange with Y. The amount of dispersion and solid-state ion exchange were related to ZnCl2 loading and the surface acid property of the zeolite. When ZnCl2 loading was 37.5% (mass fraction) in NaY zeolite, ZnCl2 was still completely dispersed on the surf are of zeolite and the degree of solid- state ion exchang was 84%. The appearance of new band at 890 cm-l in the framework IR spectra of ZnCl2/NaY sample was due to the dispersed ZnCl2 coordinating strongly with oxygen of NaY surface. With the increasing of the number of arid centers and the acid strength of the surface of Y zeolite the amount of solid-state ion exchange decreased.

 LaSrBO4(B=Cu、Ni、 Co、 Fe、 Mn、 Cr ) was studied with respect to their preparation, characteristics and catalytic oxidation activity by means of XRD, XPS, electric conductivity and activity evaluation.  Results showed that the calcination temperature has great influence on the formation of the phases of such samples, and was associated with the radius of B ion. The greater the B ion radius, the higher the calcination temperature required for the formation of the phases. It was also found that the activity and the relative content of adsorptive oxygen and lattice oxygen on the sample surf are, the activation energy of electron conduction and the CO oxidation activity may vary with different B ions, and demonstrate a dual-peak pattern with the increase in the number of 3d electrons of the B ion.

 The photochemical degradation kinetics of Sodium pamino-Phenyl Sulphonate in aqueous solution and CdS colloid systems was studied by means of ESR method, and the kinetics behaviour for both the photoreactions in aqueous solution system and in CdS colloid system was compared. The results indicated that both the initial concentrations of SSN and the presence of CdS colloid obviously affected the photodegradation processes of SSN in the way of enhancing the rate constants for the formation of free radical SO3-•. The kinetics processes of photoreartions were treated by the quasi-stationary analysis method, the results of analysis are consistent with the phenomena observed in our experiments. The experimental results were briefly analyzed and discussed.

The line scanning voltammetry was used to study the electrochemical reaction of Yb(Ⅲ) in NaCl-KCl equimolar mixture on the Fe cathode. It was found that the reduction of Yb(Ⅲ) to yb(Ⅱ ) was realized on Fe electrode in the first step. Yb(Ⅱ ) was then reduced and formed alloys with Fe. The diffusion coefficients of Yb(Ⅲ) and Yb(Ⅱ ) in NaCl-KCl were determined to be 2.0× 10-5cm2. s- 1 and l .1 × 10-5cm2's- 1 at 760 ℃, respectively. The diffusion activation energy of Yb(Ⅲ ) was 66.0kJ•mol-1.

Thermodynamic and kinetic behaviour of the energy liberation of the mitochondria isolated from Guangchong 41 and Maxie fertile lines of rice during heat treatment were studied by using a Dupont 910 differential scanning calorimeter & 9900 Computer/Thermal analyzer system over he temperature range 273.12-353.12K. The DSC curves of the rice mitochondria were obtained. All the curves manifest themselves exothermic peaks, the exothermic peak curve are of the same type on the whole, but their thermodynamic values are different from each other. The exothermic peaks can be regarded as energy liberation peaks of the rice mitochondria in the heating processes. The temperature variation of the thermodynamic values and the apparent kinetic parameters of the energy liberation of rice mitochondria were calculated. The results indicate that the energy liberation of the Guangchong 41 rice mitochondria is easier than that of the Maxie rice mitochondria, but the mechanism of the energy liberation of the Guangchong 41 rice mitochondria is more complicated than that, of the Maxie rice mitochondria in the heating process.

The structure information of orientation and packing of molecular chains can be obtained from infrared transmission and reflection-absorbance (RA) spectra. In the present paper, on the basis of Umemura et al., their FORTRAN program of minicomputer was developed and can be run on 486 personal computer. By comparison of infrared transmission and RA intensities, surface enhancement factors and molecular orientation angle were calculated using the above program, and the influence of complex refractive index, angle of incidence, and thickness of LB film were discussed. These results are consistent with that of Umemura et al.

 The method to evaluate the reversible lithium insertion capacity (Qre) has been studied using poly (p-phenylence) (PPP) heat-treated at 550 1000 ℃ in inert gas atomsphere by H/C atomic ratio and FTIR measures. The H/C atomic ratio and Qre decreased with increasing heat-treament temperature. The absorption ratio of 1020cm-1 band to the 1440cm-1 band (Ra) is directly related to the Qre of carbon samples. The samples with R. >1-1 and without 807cm-1 peak tend to have high Qre (>372 mA.h-g-1). The reversible capacity for Li+ ion insertion decrease as Ra decreases.