Our work shows that different compound orientations have different results in Comparative Molecular Field Analysis(CoMFA).For three analyzed compound series, the squared correlation coefficients of cross-validation(q2)could vary as largely as 0.30～0.40 among all possible orientations. The reason for this comes from the routine adopted by CoMFA which uses discrete, regularly arrayed grids to represent the molecular field. Therefore, different orientations may map their molecular fields differently onto the grid and accordingly give different results from partial least square (PLS)analyses. We have developed a method all-orientation searching, to seek for the orientation with the best CoMFA result. And ,we suggest that all-orientation searching should be incorporated into the standard CoMFA procedure.

On the line of multi-molecule-formed transition state mechanism, reaction of ClONO2 with HCl on ice surface was investigated with model system by theoretical ab initio calculations. In the gas phase, the barrier of reaction of ClONO2 with HCl is 240.2kJ•mol-1at MP2HF/6-31G(d) level. The barriers drop substantially with the involvement of water molecules. The barrier of reaction of ClONO2 with 2H2O•HCl is 4.6kJ•mol-1 at the same theoretical level which suggests that the reaction of ClONO2 with HCl can occur readily on ice surface. The detailed account will be published in near future.

 An empirical method is presented for calculating electronegativity of solid metal atom(Z),that is
X=Pexp(-KsR)
where P is Pauling's element electronegativity,1/Ks is the Thomas-Fermi screening lenthg, R is the radius of univalent metal ions. It is found that the X values can give better relationships between X and some thermochemical properties in catalytic process (such as work function, heat of adsorption, etc.)than Pauling's electronegativity.

The sol-gel process has been applied successfully to the preparation of small-sized CdS-doped silica glasses. Silica glasses containing 0.887.4wt% CdS were synthesized in a process in which ethylene diamine tetra-acetic acid (EDTA) or surfactant microenmulsion is added to obtain smaller size CdS crystal with narrower size distribution. These additives can be removed after the heat treatment during the densification procedure. The optical absorption edge of CdS crystals in doped glasses obtained by new methods exhibited larger blue shifts(comparing with the bulk absorption edge value of CdS crystal) than that without addition of EDTA or surfactant microemulsion in the preparing process. Thus the quantum size effect was found to be enhanced for glasses containing CdS prepared by the improved sol-gel process.

The photoionization-dissociation pattern of 1,4-dioxane has been studied by molecular beam. VUV from Synchrotron Radiation and TOF mass spectrometry. The possible fragmentation channel and structures of ion fragments(m/e 41 28 29 58 57)have been discussed on the basis of PIE curves, and a rearrangement reaction mechanism for the photoionization-dissociation of 1,4-dioxane has been proposed.

 Electrochemical Behaviors of Al in 1 mol•L-1 KOH solution without and with the addition of In3+or Ga3+ were investigated with potentiodynamic polarization and EIS techniques. Corrosion rates were measured by volumes of hydrogen evolved. The results show that though indium and gallium are the metals with high H2-evolution voltage, addition of In3+retards both anodic and cathodic reaction of the corrosion of Al in KOH solution and thus inhibits the corrosion, while Ga3+ accelerates the anodic dissolution process as well as the corrosion of Al in the solution. SEM verified the above results.

The pyrolysis reactions of four polynitric esters at twelve conformations have been calculated using SCF-MO-AM1 method at RHF and UHF levels respectively. It has been found that homolysis of O-NO2 bond into two radicals RCH2O•and •NO2 has lower activation energy and is the main path way of pyrolysis. α-H transition elimination reaction of breaking O-NO2with the products RCHO and HONO has quite high activation energy. A good linear relationship exists between the activation energy of homolysis of O-NO2 and the Wiberg bond order of this bond.

The morphologic characteristics of the clusters growth were studied by means of the model of self-adjusted growth of clusters under the field of nonhomogeneous potential which was simulated by the field of nonhomogeneous probability-density of the diffusion particles. The effects on the growth form of cluster as well as the field about the depth factorα, sticking coefficient t were investigated. The results show that properties of the field of nonhomogeneous potential are the main factors controlling the geomitrical morphologic characteristics of the clusters growth , the a and t factors have some effects on the action of the field. Theαfactor determines a dense extent and the t coefficient a compact extent for the growth form of cluster.

 The lattice energy of a series of high-silica zeolites was determined using the lattice energy minimization method. The results were compared to the lattice energy of dense polymorphs of SiO2. All high-silica zeolites frameworks are only 30～67kJ•mol-1 less stable than α-quartz This may imply that there is little energy barrier to the formation of high-silica zeolites frame-works and explain the structural diversity observed for high-silica zeolites. The relationships of calculated lattice energies and framework Structures was disscussed. The results revealed a good linear relationship between framework density of these molecular sieves and all-silica framework lattice energies.

By using cyclic voltage method, nano-structured platinum was electrochemically deposited on the surface of conducting glass sheet, forming a high specific surface, high activity platinum electrode for the new type photoelectrochemical cell. The highest specific surface of platinum is 37 m2•g-1 in our work. The mass exchange current of such an electrode in I-3/I- electrolyte decreases with the increasing of the deposition amount of platinum, but the exchange current density almost does not change. So, in the region which could be controlled, the high activity electrode can be formed by using very small amount of platinum.

 X-ray photoelectron spectroscopy (XPS) was used to study the chemistry and film morphology during titanium oxide deposition from aqueous solution on functionalized surfaces prepared by oxidizing the end-functional groups self-assembled on glass. Longer treatment of SAMs with hydrogen peroxide in acetic acid resulted in efficient conversion of the terminal group (SH-) to a sulfonate group. The deposition of thin films in TiCl4 solution of varied acidity gave different yields. and there are different oxidation states of Ti in the TiO2 thin film. The thin film showed excellent adhearence.

 Based on the crystal structural data, intramolecular hydrogen bonding (intra-HB) geometries and atomic partial charges at STO-3G level in 59 ortho-substituted phenols were calculated. As shown by the results, the bond lengths between the phenolic oxygen and its attached carbon atoms in benzene ring, the atomic partial charges of the phenolic hydrogen atoms and the endocyclic angles at the phenolic groups, all have approximate linear correlation with the acidic constants of the substituted phenols. There is a significant difference between five- and six-membered intra-HB rings. In most of six-membered rings, intra-HB are strengthened by the resonance, by which the characterictics of intra-GB in phenols could well be rationized.

 The one-dimensional tight-binding model and the one-electron chemisorption energy are used to study the absorption of CO on PtxCu1-x, PtxNi1-x and NixCu1-x with the coherent potential approximation (CPA).The results are as follows;
(1)For the systems of CO/NixCu1-x and PtxCu1-x chemisorption energy(△E) increase with the increase of Ni's content and Pt's content, resulting in an unstable chemisorption;
(2)For the systems of CO/PtxNi1-x, the most stable chemisorption occurs at the mole ratio of Pt:Ni8:2 and the most unstable chemisorption occures at the mole ratio 7:3.

Two kinds of new copper(Ⅱ) complexes with methionine Schiff bases have been synthesized respectively. EPR spectra of these complexes in polycrystalline powder and in three organic solvents were investigated at different temperatures. The bonding characterization of these complexes were discussed .The result shows that the in -place bond and the in -place bond in these complexes all play an important role.

 The HeI photoelectron spectra of dimethyl thioether, di-p-chlorphenyl thioether and di-p-tolyl thioether have been studied. To assign these spectra MNDO optimization and RHF/6-31G molecular orbital calculation for the named molecules have also been performed. The results show that: a) The lone-pair electrons of the sulfur atoms can be considered as an obstructor for complete molecular conjugation and so there is no conjugated π bond in the whole molecules; b)The electron which has been ionized by the lowest ionization potentials is bound mainly to the suflur atom, according to the features analysis of the lowest ionization potentials for the named system; c)The RHF/6-31G calculation results show that the lowest ionization potentials of the named compound are directly proptional to the composition of 3Pz of sulfur atom in the HOMO.

 The complex formation of 2-hexadecylcarbamoyl-8-hydroxyquinoline(HHQ) monolayers at the air/water interface by reaction with metal ions from the subphase was investigated using X-ray photoelectron spectroscopy. The formation of HHQ-metal complexes leads to the appearance of new peaks assigned to the metal ions. The information on stoichimoetry provided by XPS indicated that a metal ion is coordinated by two HHQ molecules for La3+ and Cd2+ ions, but by one HHQ molecule for Mn2+ and Ni2+ ions.

Oil-water interfacial viscosity for aqueous mixture of cetyltrimethylammonium bromide(CTAB ) and partially hydrolyzed polyarcylamide (HPAM) was studied. The results showed that interfacial viscosity dependends on the shearing rate and the hydrolysis degree of HPAM, the interfacial viscosity decreases with surfactant concentration A higher interfacial viscosity favors to enhance the emulsification stability of the aqueous mixture of HPAM and CTAB. Based on the experimental results, an explanation for CTAB-HPAM interaction at oil-water interface has been proposed.

The DNP-enhanced NMR experiment was performed on the DBF samples doped with free radicals. The experimental results show that it becomes very easy to perform the complicate NMR experiments under DNP enhancement. For the sample whose spin lattice relaxation is very slow, if it is doped with appropriate quantity free radicals.

 Cupric oxalate uniform colloidal particles with different shapes and sizes, such as ultrafine, square. pipe-like and network-like, were prepared in the Triton X-100 n-C6H13OH/c C6H12/Water solution (oxalic acid or cupric nitrate W/O microemulsion system by adjusting the concentration, pH value and temperature of oxalic acid and cupric nitrate solutions. What should be particularly mentioned is the preparation of two types of uniform colloidal particles whose shapes are square and pipe-like respectively. The factors which influence the shapes and sizes of particles are under vigorous control.

The influences of A desorption and E-R mechanism on the phase transitions and self-oscillations in the irreversible catalytic oxidation reaction of A + 1/2 B2 → AB were studied in detail by Monte Carlo simulation. It was found that (1) the first order phase point observed in ZGB model disappears when A desorption is considered; (2) the second order phase transition point observed in ZGB model disappears when E-R mechanism concerned with A(g) and adsorbed B atom is considered; (3) there is no phase transitions in the reaction when both A desorption and E-R mechanism are considered; (4) there is obvious rate oscillation in the neighbourhood of the second order phase transition point of ZGB model, but only noise at other positions of A partial pressure, so there are no oscillations when E-R mechanism is considered or both E-R mechanism and A desorption are considered in our extended model.

A new process for preparing monodisperse silica spheres was developed to improve the accuracy of predictable diameter of particle and simplify the experimental procedure. It involves growth of commercial silica sol particle in an original mixture solution of ammonia, water and ethanol with continuous introduction of tetraethoxysilane and without compensation for the decrement of water and ammonia concentrations during the formation of monodisperse spheres. The final concentration of silica can reach about 10% by weight in the reaction mixture. The desired diameter of the particles up to 1μm at choice can be controlled accurately. The deviation of particle size distribution was less than that of the Stober spheres. The influence of the number density of reactants, temperature and the flow rate of tetraethoexy silane on the deviation of the size distribution of final particles was investigated.

Ultrafast vibrational relaxation dynamics of LDS698 dye molecule in solution are theoretically studied on the basis of the perturbative density operator method and the transient linear susceptibility theory. Femtosecond time-resolved profile on stimulated emission pumping fluoresence depletion is simulated for the system with the single vibrational mode. The vibrational transition rate constant γ1→0 is 4.5 ps-1 ,the two constants C1 and k relating to the solvation are1.0 and 0.08ps-1 respectively. It is 2.4 for the Huang-Rhy factor S between the first excited S1state and the ground S0 state. The SEP signal reveals that the fast and the slow decay components reflect the vibrational relaxation and the excited state solvation of the molecule respectively .

The thermodynamic properties of the system HCl-NaCl-C3H8O3-H2O was studied by means of emf measurement in the following cells without liquid junctions:
Pt, H2(1.013×105Pa)|HCl(m), C3H8O3(x), H2O(1-x)|AgCl-Ag             (A)
Pt, H2(1.013×105Pa)|HCl(mA), NaCl(mB), C3H8O3(x), H2O(1-x)|AgCl-Ag  (B)
at constant total ionic strength I=0.5, 1.0. 1.5 and 2.0mol.kg-1 , from 5 to 45 ℃, where mA and mB are the molalities of HCl and NaCl. respectively, x is the weight fraction of glycerol in the mixed solvent, which was 0.1 during all measurements.
The standard electrode Potential of Ag-AgCl in the mixed solvent have been determined from cell (A). The activity coefficients of HCl, γA in the mixed solvent system have been determined from cell (B). The results show that the activity coefficients of HCl in HCl-NaCl solution still obeys Harned rule, and lgγA is a linear function of the reciprocal of the absolute temperature at constant composition of the mixture. Relative molar enthalpies of HCl LA arc linear function of the ionic strength fraction of NaCl at constant total ionic strength temperature. The standard Gibbs free energies of transfer of HCl have been calculated. The primary secondary and total medium effect of HCl have been calculated and discussed.

In this paper the reactivity of radical -- molecular addition reaction is studied interms of AM1 semi- empirical method and the Lewis acid- base theory. The results suggest thatthe reactivity of such reactions is determined mainly by the perturbation energy between the tworeactants while the electrostatic energy between charges has only a small effect on it. In addition,it is found that there is a strong interaction between the two reaction center atoms.

The interaction of copper-tyrosine -goethite and γ-ALOOH are investigated by the method of E %-pH curve . The E%-pH curves of the ion exchange percentage of tyrosine adsorbed on gocthite or γ-ALOOH are peaked . It is suggested that there is a type I ternary surface complex formation.

 A study of retardation of the coalescenec of a small liquid drop effected by the solute Marangoni effect is presented. The state and movement of the nitroethane drop deposited on the surface of an aqueous solution of 1-pentanol and affected by the self-induced interfacial flux are studied experimentally. It is shown that in certain system the solute Marangoni effect can induce a suspending state of the drop at the plane surface of an aqueous solution and effect appreciably the coalescence process of the drop ,and the movement of the drop caused by the interfacial flux presents quite different dynamic properties according to the different state of the drop at the surface. The calculation of the velocity of the drop motion on this consistent is in consistent with the experimental data.

The effects of different drying methods on the properties of TiO2 powders have been studied. Usually in the case of conventional drying, various forces mainly in the form of capillary press cause differential macroscopic and microscopic shrinkage and the gel structure cracks, so the specific surface areas and pore volumes are small for hydrogel or alcolgel prepared. The supercritical fluid drying (SCFD) can eliminate any liquid-vapor interface inside the gel during solvent extraction. so avoiding the macroscipic or microscopic collapse and preserving the structure of the wet gel. so the specific surface areas and pore volumes of aerogel botaied has the largest values.
These ultrafine powders prepared by the supercritical drying have reproductive high surface areas and large pore volumes.

Effect of SDS micelles and premicelles on the alkaline fading reversible reaction of malachite green has been studied. Micellar and premicellar catalytic models for the 1-1 type reversible reaction have been proposed.
The rate constants of forward and backward reactions and equilibrium constants of the alkaline fading reversible reaction of malachite greed in micellar phase have been obtained by the micellar model. Under premicellar condition the average number of SDS molecules per substrate molecule with n detergent molecules have been obtained by the premicellar catalytic model.
The results indicate that both SDS micelles and premicelles exhibit an inhibiting effect for the forward reaction. While they exhibit an accelerating effect for the backward reaction. These results were reasonably accounted for with electrostatic interaction.

The AB_5 alloy powders prepared by gas-atomization have many advantages: spherical particles convenient for packing. high press and wear resistance, enhanced corrosion and dispersion resistance. But lack of electrochemical activity is a barrier for use in Ni-MH battery. An activation method have been carried out in our laboratory. The gas-atomized powder was treated by an oxidizer (a solution of copper salt) to form a Cu and Ni-rich layer on the surface of the particles. The activity of the gas-atomized powder was greatly improved. For the treated powder MINi3.8Co0.5Mn0.3Al0.4, it was found that the discharge capacity after 3 cycles of charge-discharge reached an ideal value 240mA.h.g- 1, but only 103 mA•h•g- 1 for the non-treated powder.

The reaction of C2H6(v=0. j) + Cl→C2H5 + HCl was studied with a 3-atom quasiclassical trajectory calculation. The results indicate that the HCl product is in its vibratiollally ground state (v=0) and has little rotational excitation, but the scattering distribution is nearly isotropic, which is in agreement with the experimental results. The reaction trajectories reveal that this reaction is a direct type, but is found to proceed via two distinct mechanism: for trajectories with a large impact parameter, a very short lived complex is formed with a rotationally cold HCl, and scattered into the forward direction; at smaller impact parameters the reaction proceeds via direct mechanism: the HCl is rotationally hotter than at larger impact parameter, and is scattered backward.

 The Ni-P amorphous alloy support on SiO2 (Ni-P/SiO2) was prepared by chemical reduction with NaH2PO2. The amorphous structure of the as-prepared sample was determined by XRD in which a broad peak around 2θ= 45℃ was observed. It's crystallization process was carried out by heating the sample at 350℃ and 600℃ in N2 flow for 2 hours, respectively. The as-prepared catalyst before and after crystallization was characterized by ICP, BET, XRD, XPS and SEM. The change of its catalytic activity before and after crystallization was measured through the liquid benzaldehyde(BA ) hydrogenation in term of the hydrogen uptake rate per gram or per area of nickel or the conversion of BA and TOF values. The change was discussed according to the above characterizations.

The states of aluminum in zeolites β were investigated with FTIR spectroscopy. Three kinds of aluminium, framework, nonframework and transient state aluminium, were detected in template-removed zeolite β. The states of aluminium in our samples strongly depends on the nature of the compensating cation, consistent with Brougeat-Lami et al's conclusion. But some new assignments of aluminum species and new opinions about the states of aluminum and their transformation are proposed. From the experimental results, we suggest that, the distortion and tension of zeolite lattice occur when protons, which possess high electron affinity , are located at cationic sites, leading to the breakage of Al-- O bond and the removal of aluminium. The distortion is released when H+ is replaced by other cations (e.g. Na+ ) so that transient state aluminium can go back into the framework, while the cationic nonframework aluminium species enter the solution upon the ion-exchange.

The finite growth of Escherichia coli was studied by using a LKB 2277 BioActivity Mollitor. We found that the finite growth is a nonliear dynamic process. The nonlinear dynamic behaviour in the finite growth process and the nonlinear dynamic models describing the process were discovered and established. The curve of logistic map corresponding to the finite growth thermogram of Escherichia coli was obtained and the nonlinear dynamic parameters were calculated by means of a computer. Moreover, we also discussed the nonlinear dynamic characters of Escherichia colt in its finite growth process.

Mn-O/ZrO2 catalysts were prepared by impregnation method and were characterized by XRD, TPR and TPD-MS. The oxidation activity of CO on these catalysts was also studied. The results indicated that the interaction between MnOx and ZrO2 would restrained the phase transformation of ZrO2, and raised the dispersion of MnOx species on ZrO2. The highly-dispersed MnOx on ZrO2 is predominant contributors in catalytic activity of the Mn-O/ZrO2 catalysts.

The Raman spectrum of lithium Diborate (Li2B2O7:LBO) has been determined. The different internal modes have been analyzed. It is proved that the Raman spectra consist of BO3triangular and BO4 tetrahedron internal modes. Because of the effect of delocalization of electron, the LBO crystal has nonliner characters, but from the B-O streching vibration, it can be seen that its nonliner characters is not strong.

A series of samples in Cu-Cr-O composite oxide system were synthesized by citrate complexation method. The catalytic activities of samples were evaluated using CO oxidation as test reaction, and structural imperfection was determined by XRD analysis. The results indicate that two phases coexisting under the preparative conditions result in structural imperfection of the samples, which leads to enhanced activities of Cu-Cr-O composite oxides. The catalytic activity for CO oxidation reaction increases with Cu3+ contents in the samples.

The influence of poly(styrene-b-methyl methacrylate) on the interface of PVC/SBS blends is studied by TEM and DMA, When only two percent of PS-b-PMMA is added to PVC/SBS(100/15) blends ,the thickness of the interface get thickened obviously, The molecular weight and the composition of PMMA blocks and PS bolcks have important influence on the interface of PVC/SBS blends.

The process of electron transfer (ET) from benzenitrile radical anion to carbon dioxide is studied by the quantum chemical semiempirical AM1 and ab initio methods on 3-21G and parlization 6-21G* levels. The results showed that the donor-to-acceptor distance in the precursor is 0.2728 nm for AM 1, 0.2479 nm for UHF/3-21G and 0.2769 nm for UHF/6-31G*. In such a short distance, the HOMO in donor and LUMO in acceptor will approach and overlap considerably, which correspondes to a nonneghgrble interaction between the donor and the acceptor. It showed that this ET reaction is not a simple out-sphere but rather an inner-sphere process, the violation of Marcus theory for this reaction can therefore be explained reasonabley. The binding energy of the Precursor is calculated to be 0. 19 eV for AM1 and 0.26 eV for ab initio 6-31G* level.

Using the discrete-variational (DV-X_α) method, the electronic structures of TiC ideal crystal, carbon vacancies and Nb doped defect structure were investigated. We used the clusters to imitate the ideal crystal, C vacancies and Nb doped defect structure. The local density functional equation was self-consistently iterated by using SCM-DV-Xα method. The Fermi level lies between the two peaks in our results, where the DOS value is not equal to zero. This suggests the origin of the conductivity of TiC. For the vacancies cluster a peak was found near the Fermi level, thus the vacancy has the advantage of improving the conductivity of TiC. We also found a small peak near the Fermi level in the case of Nb doped cluster. Doping Nb also is beneficial to the conductivity. The influence of the boundaries of the clusters on the result was taken account of in the calculation. An environmental potential was used to eliminate the charge transition. On comparing our result with those of other authors, we found our results are well consistent with the experimental results.

In this paper, heat of chemisorption and surface bond energies of diatomic molecules (H2, O2, CO) on some transition metals surface are empirically calculated based on the modified Pauling's equation, i.e.,
EM-A,S=(αEM-M+EA-A,S)/2+23(X-βXA)2
where XM is a newly defined electronegativity of solid matal atom by the author. These surface bond energies will be useful for understanding the nature of catalytic surface reaction.