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111.
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
112.
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
113.
This paper reports the results from a study of the effects of particles on the boundary layer characteristics for cross flow over a single circular cylinder in the near separation region and on a cylinder located in the second row of a small mock-up heat exchanger array. Two size ranges of particles (45–85 m and 100–200 m) with two concentrations were used for the single cylinder tests. For the array, the larger particles were used at a single concentration. For the single cylinder, the results with the larger particles at mass loading ratio of 1.0 show an obvious effect on the velocity profile shape and on the rms levels. For reduced concentrations, and for the smaller particles, the effects are less noticeable. For the array, similar trends are observed and a delay in the separation point is reported. 相似文献
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Mass-selected beams of N+ and N2+ in the energy range 5–50 eV react with molybdenum to produce a surface nitride. The relative reaction cross section for N+ reaction is higher than that of N2+ in the range 5–25 eV and N2+ exhibits a reaction threshold near 7 eV. The N2+ threshold suggests collisional dissociation prior to reaction. 相似文献
117.
The contribution of DNA strand breaks accumulating in the course of nucleotide excision repair to upregulation of the p53 tumor suppressor protein was investigated in human dermal fibroblast strains after treatment with 254 nm ultraviolet (UV) light. For this purpose, fibroblast cultures were exposed to UV and incubated for 3 h in the presence or absence of l-beta-D-arabinofuranosylcytosine (araC) and/or hydroxyurea (HU), and then assayed for DNA strand breakage and p53 protein levels. As expected from previous studies, incubation of normal and ataxia telangiectasia (AT) fibroblasts with araC and HU after UV irradiation resulted in an accumulation of DNA strand breaks. Such araC/HU-accumulated strand breaks (reflecting nonligated repair-incision events) following UV irradiation were not detected in xeroderma pigmentosum (XP) fibroblast strains belonging to complementation groups A and G. Western blot analysis revealed that normal fibroblasts exhibited little upregulation of p53 (approximately 1.2-fold) when incubated without araC after 5 J/m2 irradiation, but showed significant (three-fold) upregulation of p53 when incubated with araC after irradiation. AraC is known to inhibit nucleotide excision repair at both the damage removal and repair resynthesis steps. Therefore, the potentiation of UV-induced upregulation of p53 evoked by araC in normal cells may be a consequence of either persistent bulky DNA lesions or persistent incision-associated DNA strand breaks. To distinguish between these two possibilities, we determined p53 induction in AT fibroblasts (which do not upregulate p53 in response to DNA strand breakage) and in XP fibroblasts (which do not exhibit incision-associated breaks after UV irradiation). The p53 response after treatment with 5 J/m2 UV and incubation with araC was similar in AT, XPA, XPG and normal fibroblasts. In addition, exposure of XPA and XPG fibroblasts to UV (5, 10 or 20 J/m2) followed by incubation without araC resulted in a strong upregulation of p53. We further demonstrated that HU, an inhibitor of replicative DNA synthesis (but not of nucleotide excision repair), had no significant impact on p53 protein levels in UV irradiated and unirradiated human fibroblasts. We conclude that upregulation of p53 at early times after exposure of diploid human fibroblasts to UV light is triggered by persistent bulky DNA lesions, and that incision-associated DNA strand breaks accumulating in the course of nucleotide excision repair and breaks arising as a result of inhibition of DNA replication contribute little (if anything) to upregulation of p53. 相似文献
118.
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
119.
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
120.
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