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51.
We consider a periodically heterogeneous and perforated medium
filling an open domain Ω of ℝN. Assuming that the size of the periodicity of the structure and of the holes is O(ε),
we study the asymptotic behavior, as ε → 0, of the
solution of an elliptic boundary value problem with strongly oscillating coefficients posed in Ωε
(Ωε being Ω minus the holes) with a Neumann condition on the boundary of the holes. We use Bloch wave
decomposition to introduce an approximation of the solution in the
energy norm which can be computed from the homogenized solution
and the first Bloch eigenfunction. We first consider the case
where Ωis ℝN and then localize the problem for a
bounded domain Ω, considering a homogeneous Dirichlet
condition on the boundary of Ω. 相似文献
52.
We present two Valence Force Field models for sp 2 bonded carbon sheets with three and five parameters adjusted to the phonon frequencies of graphite. The transferability of the force constants is checked for the vibrations of C60, where we compare our results to other theoretical and experimental results. 相似文献
53.
54.
The polarization produced by the relative displacement of the potentials trapping two spin species of a dilute Fermi gas with N=N is calculated at unitarity by assuming phase separation between the superfluid and a polarized phase at zero temperature. Because of the energy cost associated with pair breaking, the dipole polarizability is strongly quenched and exhibits important deviations from the ideal gas behavior even for nonlinear displacements of the order of the size of the atomic cloud. The behavior in the presence of different trapping frequencies (monopole polarization) for the two spin species is also discussed. Our results suggest new experimental perspectives to explore the quantum phases of interacting Fermi gases. 相似文献
55.
Hybrid DFT/MM methods have been used to investigate the electronic and geometric properties of the microporous titanosilicate ETS-10. A comparison of finite length and periodic models demonstrates that band gap energies for ETS-10 can be well represented with relatively small cluster models. Optimization of finite clusters leads to different local geometries for bulk and end sites, where the local bulk TiO6 geometry is in good agreement with recent experimental results. Geometry optimizations reveal that any asymmetry within the axial O-Ti-O chain is negligible. The band gap in the optimized model corresponds to a O(2p) --> Tibulk(3d) transition. The results suggest that the three Ti atom, single chain, symmetric, finite cluster is an effective model for the geometric and electronic properties of bulk and end TiO6 groups in ETS-10. 相似文献
56.
Cardoso AS Marques MM Srinivasan N Prabhakar S Lobo AM Rzepa HS 《Organic & biomolecular chemistry》2006,4(21):3966-3972
Rearrangement of N(a)-prenyl-N(b)-acetyltryptamine, induced by BF3.Et2O at low temperature, leads to a 2-prenyl derivative, and thence to the tricyclic tryptamine 7 and the indoline 8. Similarly, N(a)-prenyl-N(b)-phthaloyl-l-tryptophan methyl ester furnished the corresponding 2-prenyl derivative 16, a known advanced precursor of tryprostatin B. Density functional (B3LYP) calculations for the putative rearrangement transition state for N-prenylskatole show that prior coordination of BF3 to the indolic nitrogen changes the character of the subsequent sigmatropic pericyclic shifts from being entirely covalent to acquiring a significant degree of ionic character. The shifting prenyl group favours the endo over the exo mode of the transition state by 4.1 kcal mol(-1). 相似文献
57.
de Melo JV Vasconcelos RH Furtado AF Peixoto CA Silva-Filha MH 《Micron (Oxford, England : 1993)》2008,39(8):1342-1350
The larvicidal action of the entomopathogen Bacillus sphaericus towards Culex quinquefasciatus is due to the binary (Bin) toxin present in crystals, which are produced during bacterial sporulation. The Bin toxin needs to recognize and bind specifically to a single class of receptors, named Cqm1, which are 60-kDa α-glucosidases attached to the apical membrane of midgut cells by a glycosylphosphatidylinositol anchor. C. quinquefasciatus resistance to B. sphaericus has been often associated with the absence of the α-glucosidase Cqm1 in larvae midgut microvilli. In this work, we aimed to investigate, at the ultrastructural level, the midgut cells from C. quinquefasciatus larvae whose resistance relies on the lack of the Cqm1 receptor. The morphological analysis showed that midgut columnar cells from the resistant larvae are characterized by a pronounced production of lipid inclusions, throughout the 4th instar. At the end of this stage, resistant larvae had an increased size and number of these inclusions in the midgut cells, while only a small number were observed in the cells from susceptible larvae. The morphological differences in the midgut cells of resistant larvae found in this work suggested that the lack of the Cqm1 receptor, which also has a physiological role as being an α-glucosidase, can be related to changes in the cell metabolism. The ultrastructural effects of Bin toxin on midgut epithelial cells from susceptible and resistant larvae were also investigated. The cytopathological alterations observed in susceptible larvae treated with a lethal concentration of toxin included breakdown of the endoplasmic reticulum, mitochondrial swelling, microvillar disruption and vacuolization. Some effects were observed in cells from resistant larvae, although those alterations did not lead to larval death, indicating that the receptor Cqm1 is essential to mediate the larvicidal action of the toxin.This is the first ultrastructural study to show differences in the cell morphology of resistant larvae and further investigation is needed to understand the impact of the lack of expression of midgut enzymes on the physiology of resistant insects. 相似文献
58.
分别通过自组装法(AS)和浸渍法(WI)制备得到纳米催化剂Pt/γ-Al2O3-AS和Pt/γ-Al2O3-WI, 并用于评价甲苯、异丙醇、丙酮、乙酸乙酯等易挥发性有机物(VOCs)的氧化性能. 通过各种表征手段探究了催化剂形态、结构及表面性质与催化剂氧化活性的关系. 结果表明, Pt/γ-Al2O3-AS在低温下即可实现VOCs的完全氧化. 在气体浓度(体积分数)为1000×10-6, 空速为18000 mL·g-1·h-1的条件下, 甲苯、异丙醇、丙酮、乙酸乙酯被Pt/γ-Al2O3-AS催化剂完全氧化的温度分别为130、135、145、215℃, 展现出了优异的氧化性能, 且具有很好的稳定性. 该催化剂较高的比表面积、较小的Pt纳米粒径、较好的Pt纳米颗粒分散度、更好的低温还原效果及丰富的表面羟基是具有较高催化活性的重要因素. 相似文献
59.
Valquiria P. Andrade Mateus Mittersteiner Márcio M. Lobo Clarissa P. Frizzo Hélio G. Bonacorso Marcos A.P. Martins Nilo Zanatta 《Tetrahedron letters》2018,59(10):891-894
This study reports a comparison between conventional methods, ionic liquids, microwave (MW) irradiation, and combinations thereof for the synthesis of a series of fourteen 1-aryl-2-arylamino-5-trifluoroacetyl-1,2,3,4-tetrahydropyridines. In all of the reactions tested, the products were obtained at very good yields (87–97%), but the reaction times were very different, depending on the method used. Comparing to other methods, the time decreased to 1?min when [BMIM]BF4 under MW irradiation was used, thus evidencing a synergic effect. 相似文献
60.
Basavarajeshwari M. Baraker Blaise Lobo 《Journal of Thermal Analysis and Calorimetry》2018,132(2):879-893
Core/shell composites of CuC2O4·2H2O@AP and ZnC2O4·2H2O@AP were prepared from metal oxalates on suspended AP particles in ethanol. CuO and ZnO nano-metal oxides as the nano-catalysts were made from CuC2O4·2H2O and ZnC2O4·2H2O simultaneously by thermal decomposition of AP. The particle size of CuO nano-particles was very finer, and the ZnO particles showed a considerable growth during formation. The kinetic triplet of activation energy, frequency factor, and model of thermal decomposition of pure AP, CuC2O4·2H2O@AP, and ZnC2O4·2H2O@AP composites were estimated by applying three model-free (FWO, KAS, and Starink) and model-fitting (Starink) methods. Based on the thermal analysis, the CuC2O4@AP composite has better catalytic performance and the thermal decomposition temperature of AP decreased to about 126.44 °C. 相似文献