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41.
In this review, thin films of SiO2 on Mo(1 1 2) and MgO(1 0 0) on Mo(1 0 0) have been characterized using metastable impact electron and ultraviolet photoelectron spectroscopies (metastable impact electron spectroscopy (MIES) and ultraviolet photoelectron spectroscopy). The electronic and chemical properties of the thin films are identical to those of the corresponding bulk oxides. For different prepared defective SiO2 surfaces, additional features are observed in the band-gap region. These features arise from vacancies or excess oxygen and are consistent with theoretical predictions of additional occupied states in the band-gap due to point defects. Extended defect sites on SiO2 and MgO are identified using MIES by a narrowing of the O(2p) features with a reduction in the density of extended defect sites. MIES of adsorbed Xe (MAX) is also used to estimate the density of extended defect sites. Furthermore, it is shown that CO is an appropriate probe molecule for estimating the defect density of MgO surfaces. Upon Ag exposure, the change in the work function of a low defect MgO(1 0 0) versus a high defect surface is markedly different. For a sputter-damaged MgO(1 0 0) surface, an initial decrease of the work function was found, implying that small Ag clusters on this surface are electron deficient. In contrast, for SiO2 no significant change of the work function upon Ag exposure with increasing defect density was observed. On MgO(1 0 0), the presence of defect sites markedly alter the electronic and chemical properties of supported Ag clusters. Such a strong influence of defect sites was not found for Ag clusters on SiO2. 相似文献
42.
Ali G. Ozkabak Surya N. Thakur Lionel Goodman 《International journal of quantum chemistry》1991,39(3):411-422
C6H6 Raman scattering activities calculated from harmonic model ab initio Hartree–Fock 6–311 ++ G(d, p) polarizability derivatives (and harmonic force fields calculated at the same level) accurately simulate experiment (to within 1% for the a1g modes). Accurate predictions are also made for the e2g modes (to within 5% for ν7 and ν9, and more poorly for ν6 and ν8 [in Fermi resonance with ν6 + ν1]) and for the e1g out-of-plane mode, ν10. Only the ν6 in-plane CCC bending mode scattering activity is found to be anomalous. Systematic variation of the basis set indicates that the benzene scattering activities and depolarization ratios are strongly dependent on inclusion of both carbon and hydrogen atom diffuse functions in the basis set. Predictions are also made for 12C6D6 and for unmeasured intensities in 13C6H6. Measurements of a1g mode scattering activities in the latter molecule are predicted to be useful in testing the harmonic Hartree–Fock Raman intensity model. 相似文献
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Strongin B Bofill J Friedman JI Fuess S Goodman MC Kendall HW Kistiakowsky V Lyons T Osborne LS Pitt R Schneekloth U Taylor FE Bogert D Koizumi G Stutte L Abolins M Brock R Cobau W Hatcher R Owen D Perkins G Tartaglia M Weerts H Belusevic R Walker JK White A Womersley J 《Physical review D: Particles and fields》1991,43(9):2778-2786
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Richard Goodman 《BIT Numerical Mathematics》1976,16(1):41-51
We enumerate the round-off errors in fixed point multiplication both for rounding by chopping and for symmetric rounding. Then we compute the mean and variance of the round-off error. For symmetric rounding, the formulas differ for an odd base vs an even base . We conclude that if symmetric rounding is to be used, there is an advantage to an odd base over an even base. For prime base , no special assumption is needed. For non-prime base , the last non-zero element of the first factor is assumed to be relatively prime to . 相似文献
48.
We investigate the lower bound of the area of a square-shaped representative elementary volume (REV) for the permeability tensor for transverse Stokes flow through randomly packed, parallel, and monodisperse cylinders. The investigation is significant to flow models using small calculation regions for fibrous porous media, such as modeling defect formation during directional solidification in the mushy zone of dendritic alloys. Using 90 ensembles of 1,000 domains, where each ensemble comprises domains with the same number and size of cylinders, we develop correlations between the permeability tensor invariants and macroscopic features of the domain. We find that for ensembles of domains with fewer than 200 cylinders, the eigenvectors of the permeability tensors exhibit preferential alignment with the domain axes, demonstrating that the estimated permeability is significantly affected by the periodic boundary conditions for these cases. Our results also suggest that the anisotropy of the permeability tensor may not be insignificant even for large sampling volumes. These results provide a practical lower bound for the calculation volumes used in permeability simulations in fibrous porous media, and also suggest that modelers should consider using an anisotropic tensor for small calculation volumes if phenomena such as channeling are important. 相似文献
49.
Zhiyuan Qian Luke Galuska William W. McNutt Michael U. Ocheje Youjun He Zhiqiang Cao Song Zhang Jie Xu Kunlun Hong Rene B. Goodman Simon Rondeau‐Gagn Jianguo Mei Xiaodan Gu 《Journal of Polymer Science.Polymer Physics》2019,57(23):1635-1644
Thermomechanical properties of polymers highly depend on their glass transition temperature (T g). Differential scanning calorimetry (DSC) is commonly used to measure T g of polymers. However, many conjugated polymers (CPs), especially donor–acceptor CPs (D–A CPs), do not show a clear glass transition when measured by conventional DSC using simple heat and cool scan. In this work, we discuss the origin of the difficulty for measuring T g in such type of polymers. The changes in specific heat capacity (Δc p) at T g were accurately probed for a series of CPs by DSC. The results showed a significant decrease in Δc p from flexible polymer (0.28 J g?1 K?1 for polystyrene) to rigid CPs (10?3 J g?1 K?1 for a naphthalene diimide‐based D–A CP). When a conjugation breaker unit (flexible unit) is added to the D–A CPs, we observed restoration of the Δc p at T g by a factor of 10, confirming that backbone rigidity reduces the Δc p. Additionally, an increase in the crystalline fraction of the CPs further reduces Δc p. We conclude that the difficulties of determining T g for CPs using DSC are mainly due to rigid backbone and semicrystalline nature. We also demonstrate that physical aging can be used on DSC to help locate and confirm the glass transition for D‐A CPs with weak transition signals. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019 , 57, 1635–1644 相似文献
50.
Dr. Xinghai Ning Dr. Wonewoo Seo Dr. Seungjun Lee Dr. Kiyoko Takemiya Dr. Mohammad Rafi Dr. Xuli Feng Dr. Daiana Weiss Dr. Xiaojian Wang Larry Williams Vernon M. Camp Malveaux Eugene Prof. W. Robert Taylor Prof. Mark Goodman Prof. Niren Murthy 《Angewandte Chemie (International ed. in English)》2014,53(51):14096-14101
A positron emission tomography (PET) tracer composed of 18F‐labeled maltohexaose (MH18F) can image bacteria in vivo with a sensitivity and specificity that are orders of magnitude higher than those of fluorodeoxyglucose (18FDG). MH18F can detect early‐stage infections composed of as few as 105 E. coli colony‐forming units (CFUs), and can identify drug resistance in bacteria in vivo. MH18F has the potential to improve the diagnosis of bacterial infections given its unique combination of high specificity and sensitivity for bacteria. 相似文献