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71.
Ohne Zusammenfassung 相似文献
72.
The adsorption of oxygen on polycrystalline palladium, the kinetics of the reaction of adsorbed oxygen with carbon monoxide and the amount of adsorbed oxygen present during the catalyzed reaction, , were studied by Auger electron spectroscopy. At temperatures below 783 K, the initial sticking probability is high (~0.8). Adsorbed oxygen and CO react with high probability and low activation energy to form carbon dioxide. The reaction is first order with respect to carbon monoxide pressure and zero order in oxygen coverage. Oxygen coverages measured during the CO-oxidation reaction decrease sharply around PCO ? PO2 and are very small when PCO >PO2. The reaction kinetics are discussed using a modified Eley-Rideal mechanism involving strongly adsorbed oxygen atoms and surface carbon monoxide in a short-lived state. The oxygen adsorption phenomena are correlated with the reaction kinetics. 相似文献
73.
Matsushima F Matsunaga M Qian GY Ohtaki Y Wang RL Takagi K 《Journal of Molecular Spectroscopy》2001,206(1):41-46
Frequencies of pure rotational transitions of D(2)O were measured in the region 0.5-5 THz with a high-precision far-infrared spectrometer using a tunable radiation source. Measured frequencies of about 150 spectral lines, 30 of them being newly measured lines, provide an excellent frequency standard for the far-infrared region together with our previous measurements on H(2)(16)O, H(2)(17)O, and H(2)(18)O. Molecular parameters of Watson's A-reduced Hamiltonian have been obtained to reproduce the observed frequencies. Copyright 2001 Academic Press. 相似文献
74.
Eguchi T Kobayashi K Uekusa H Ohashi Y Mizoue K Matsushima Y Kakinuma K 《Organic letters》2002,4(20):3383-3386
The absolute stereochemistry of FD-891, a novel cytotoxic 18-membered macrolactone antibiotic, was determined by a synthetic approach as well as X-ray diffraction of degradative derivatives. The absolute configuration of FD-891 turned out to be as shown above. The stable conformer of FD-891 was also discussed with respect to biological activity by comparison with the structurally related concanamycin A on the bases of molecular mechanics calculations. [structure: see text] 相似文献
75.
A. O. Lobo F. R. Marciano I. Regiani S. C. Ramos J. T. Matsushima E. J. Corat 《Theoretical chemistry accounts》2011,130(4-6):1083-1083
76.
Improved calculation of band gap of Sr2Bi2O5 crystal using modified Becke–Johnson exchange potential
Yuki Obukuro Shigenori Matsushima Kenji Obata Masao Arai Kenkichiro Kobayashi 《Journal of Physics and Chemistry of Solids》2014
The electronic structure of Sr2Bi2O5 is calculated by the scalar-relativistic full potential linearized augmented plane wave (FLAPW+lo) method using the modified Becke–Johnson potential combined with the local density approximation correlation (MBJ–LDA). Both the valence band maximum (VBM) and conduction band minimum (CBM) exist at the Γ-point, indicating that Sr2Bi2O5 is a direct-band-gap material. The band gap is calculated to be 3.17 eV, which is very close to the experimental value. This result is in great contrast to the underestimation based on the GGA calculation. On the other hand, there is only a small difference in the effective masses of holes and electrons photogenerated near the VBM and CBM for the MBJ–LDA and GGA approaches. The optical properties of Sr2Bi2O5 are calculated from the complex dielectric function ε(ω)=ε1(ω)+iε2(ω). A highly polarized peak is observed at 3.5 eV in the ε2(ω) function. Furthermore, the absorption coefficient estimated from the MBJ–LDA is very similar to that from the experimental result. 相似文献
77.
This study is concerned with the explanation of some thermodynamic properties of the retention equilibrium on a C18-silica monolithic column. Pulse response experiments were carried out in a reversed-phase liquid chromatography system using a methanol/water mixture (70/30, v/v) and n-alkylbenzene homologs as the mobile phase and sample compounds, respectively, in the temperature range between 278 and 318 K. The retention equilibrium constant (K a) was calculated from the first absolute moment of elution peaks. The dependence of K a on the column temperature was analyzed using the modified van??t Hoff plot proposed by Krug et al. to derive the changes of the Gibbs free energy, the enthalpy and the entropy concerning the retention behavior. First, the presence of a real enthalpy?Centropy compensation (EEC) for the retention equilibrium was demonstrated. Then, a thermodynamic model based on the real EEC was developed to explain the temperature dependence of the linear free energy relationship (LFER) of the retention equilibrium. The model indicates how the slope and intercept of the LFER are correlated with the compensation temperatures and several molecular thermodynamic parameters. The model was effective for explaining the thermodynamic properties of the retention equilibrium of the C18-silica monolithic stationary phase. 相似文献
78.
The accuracy of drag prediction in unstructured mesh CFD solver of TAS (Tohoku University Aerodynamic Simulation) code is discussed using a drag decomposition method. The drag decomposition method decomposes total drag into wave, profile, induced and spurious drag components, the latter resulting from numerical diffusion and errors. The mesh resolution analysis is conducted by the drag decomposition method. The effect of an advanced unstructured mesh scheme of U‐MUSCL reconstruction is also investigated by the drag decomposition method. The computational results show that the drag decomposition method reliably predicts drag and is capable of meaningful drag decomposition. The accuracy of drag prediction is increased by eliminating the spurious drag component from the total drag. It is also confirmed that the physical drag components are almost independent of the mesh resolution and scheme modification. Copyright © 2007 John Wiley & Sons, Ltd. 相似文献
79.
The adsorption of Si on polycrystalline tungsten surfaces was studied for the first time by means of thermal desorption. Instead of the main peak of Si (), the isotope () contained naturally (~3%) was monitored by mass spectrometry. This method can reduce the contribution from CO to the mass signal of Si. Two desorption peaks were observed at 1480 and 1820 K. The activation energies for the desorption were estimated to be about 90 and 110 kcal/mol, respectively. 相似文献
80.