STUDIES ON THE PREPARATION OF ZINC-CONTAINING ACTIVATED CARBON FIBERS AND THEIR ANTIBACTERIAL ACTIVITY

1. INTRODUCTION Microbial pollution will bring about various problems in industry and other vital fields, such as causing decomposing of materials, harming people抯 health. In order to reduce these problems, new antibacterial materials have been demanded. Recently, much attention has been paid to inorganic materials including zinc oxide [1~4]. These inorganic antibacterial materials are now substituting for organic materials to avoid releasing noxious organic molecules harmful to humans;…     

Quantum mechanics/molecular mechanics studies of triosephosphate isomerase-catalyzed reactions: effect of geometry and tunneling on proton-transfer rate constants

The role of tunneling for two proton-transfer steps in the reactions catalyzed by triosephosphate isomerase (TIM) has been studied. One step is the rate-limiting proton transfer from Calpha in the substrate to Glu 165, and the other is an intrasubstrate proton transfer proposed for the isomerization of the enediolate intermediate. The latter, which is not important in the wild-type enzyme but is a useful model system because of its simplicity, has also been examined in the gas phase and in solution. Variational transition-state theory with semiclassical ground-state tunneling was used for the calculation with potential energy surface determined by an AM1 method specifically parametrized for the TIM system. The effect of tunneling on the reaction rate was found to be less than a factor of 10 at room temperature; the tunneling becomes more important at lower temperature, as expected. The imaginary frequency (barrier) mode and modes that have large contributions to the reaction path curvature are localized on the atoms in the active site, within 4 A of the substrate. This suggests that only a small number of atoms that are close to the substrate and their motions (e.g., donor-acceptor vibration) directly determine the magnitude of tunneling. Atoms that are farther away influence the effect of tunneling indirectly by modulating the energetics of the proton transfer. For the intramolecular proton transfer, tunneling was found to be most important in the gas phase, to be similar in the enzyme, and to be the smallest in water. The major reason for this trend is that the barrier frequency is substantially lower in solution than in the gas phase and enzyme; the broader solution barrier is caused by the strong electrostatic interaction between the highly charged solute and the polar solvent molecules. Analysis of isotope effects showed that the conventional Arrenhius parameters are more useful as experimental criteria for determining the magnitude of tunneling than the widely used Swain-Schaad exponent (SSE). For the primary SSE, although values larger than the transition-state theory limit (3.3) occur when tunneling is included, there is no clear relationship between the calculated magnitudes of tunneling and the SSE. Also, the temperature dependence of the primary SSE is rather complex; the value of SSE tends to decrease as the temperature is lowered (i.e., when tunneling becomes more significant). For the secondary SSE, the results suggest that it is more relevant for evaluating the "coupled motion" between the secondary hydrogen and the reaction coordinate than the magnitude of tunneling. Although tunneling makes a significant contribution to the rate of proton transfer, it appears not to be a major aspect of the catalysis by TIM at room temperature; i.e., the tunneling factor of 10 is "small" relative to the overall rate acceleration by 10(9). For the intramolecular proton transfer, the tunneling in the enzyme is larger by a factor of 5 than in solution.     

Controllable size, shape and morphology of molybdic acid self-aggregated with rhodamine B to construct functional material

Controllable size, shape and morphology of rhodamine B/molybdic acid (RBMA) aggregates were prepared from a self-aggregation reaction in a molybdic acid and rhodamine B (RhB) coexisting solution. Nanodisks, as well as microcrystal rods and polyhexagonal microcrystal rods, have been obtained in conventional bulk solutions at different temperatures. Large-sized network microcrystal rods and branched fractal aggregates constructed with nanosubunits after the nucleation duration of an ice-water-cooled process have also been achieved under the evaporation-enhanced conditions on glass substrates. The factors affecting the size, shape and morphology of RBMA aggregates including temperature, nucleation and growth, and processing conditions are discussed. The results show that photofunctional molecules (RhB) modified the surface of the molybdic acid particles and influenced their self-aggregation. The temperature and nucleation play key roles in the formation of RBMA aggregates. The structures of RBMA aggregates were characterized by X-ray diffraction, infrared spectra and elemental dispersive spectroscopy. The results indicate that the aggregates show the characteristics of RhB-mediated hydrated ammonium molybdenum bronze with the metastable hexagonal phase. Visible-light-induced electrons transfer reactions in the RBMA aggregates from rhodamine B molecules to MoO3 matrixes were measured by UV-vis spectra and X-ray photoelectron spectra, and the fluorescent image was observed by laser scanning confocal microscopy.     

Nanoscopic surface patterns of diblock copolymer thin films

The surface topography of thin diblock copolymer films is studied by atomic force microscopy (AFM). With AFM an island-to-ribbon transition is observed for symmetric polystyrene-b-poly (4-vinylpyridine) (PS-b-P4VP) on mica with increasing solution concentration. Our study also demonstrates how the formation of the pattern strongly depends on the copolymer composition based on the volume fraction. The substrate and solvent used both have great effects on the morphology of the thin films. Only by using highly polar substrate (mica), can we gain regular pattern. The reason why the regular islands cannot be obtained with symmetric PS-b-P4VP on graphite is also explained. On mica using nonselective and selective solvents, a rather regular pattern can be obtained. The difference is only in the solution concentration for forming regular patterns.     

Accurate computation of the smallest eigenvalue of a diagonally dominant -matrix

If each off-diagonal entry and the sum of each row of a diagonally dominant -matrix are known to certain relative accuracy, then its smallest eigenvalue and the entries of its inverse are known to the same order relative accuracy independent of any condition numbers. In this paper, we devise algorithms that compute these quantities with relative errors in the magnitude of the machine precision. Rounding error analysis and numerical examples are presented to demonstrate the numerical behaviour of the algorithms.

     

Coherent magnetization rotation and phase control by ultrashort optical pulses in CrO(2) thin films

We have applied photoexcitation by ultrashort laser pulses to single crystal thin CrO(2) films to trigger coherent transient magnetization rotation on a subnanosecond time scale, in macroscale single domains. Moreover, by applying the photoexcitation by pairs of temporally separated pump pulses, the transient precession of the magnetization can be phase controlled, depending on the time separation between the pulses. The mechanism behind the photoexcitation originates from the modulation of the magnetocrystalline anisotropy by nonthermal hot electron spins.     

Undercooling and solidification of germanium melts studied by differential scanning calorimeter

~~Undercooling and solidification of germanium melts studied by differential scanning calorimeter~~