985 resultados para Quantum-mechanical calculation


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One-dimensional (1D) TiO2 nanostructures are very desirable for providing fascinating properties and features, such as high electron mobility, quantum confinement effects, and high specific surface area. Herein, 1D mesoporous TiO2 nanofibres were prepared using the electrospinning method to verify their potential for use as the photoelectrode of dye-sensitized solar cells (DSSCs). The 1D mesoporous nanofibres, 300 nm in diameter and 10-20 μm in length, were aggregated from anatase nanoparticles 20-30 nm in size. The employment of these novel 1D mesoporous nanofibres significantly improved dye loading and light scattering of the DSSC photoanode, and resulted in conversion cell efficiency of 8.14%, corresponding to an ∼35% enhancement over the Degussa P25 reference photoanode.

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Oriented, single-crystalline, one-dimensional (1D) TiO2 nanostructures would be most desirable for providing fascinating properties and features, such as high electron mobility or quantum confinement effects, high specific surface area, and even high mechanical strength, but achieving these structures has been limited by the availability of synthetic techniques. In this study, a concept for precisely controlling the morphology of 1D TiO2 nanostructures by tuning the hydrolysis rate of titanium precursors is proposed. Based on this innovation, oriented 1D rutile TiO2 nanostructure arrays with continually adjustable morphologies, from nanorods (NRODs) to nanoribbons (NRIBs), and then nanowires (NWs), as well as the transient state morphologies, were successfully synthesized. The proposed method is a significant finding in terms of controlling the morphology of the 1D TiO2 nano-architectures, which leads to significant changes in their band structures. It is worth noting that the synthesized rutile NRIBs and NWs have a comparable bandgap and conduction band edge height to those of the anatase phase, which in turn enhances their photochemical activity. In photovoltaic performance tests, the photoanode constructed from the oriented NRIB arrays possesses not only a high surface area for sufficient dye loading and better light scattering in the visible light range than for the other morphologies, but also a wider bandgap and higher conduction band edge, with more than 200% improvement in power conversion efficiency in dye-sensitized solar cells (DSCs) compared with NROD morphology.

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Y2SiO5 has potential applications as functional-structural ceramic and environmental/thermal barrier coating material. As an important grain-boundary phase in the sintered Si3N4, it also influences the mechanical and dielectric performances of the host material. In this paper, we present the mechanical properties of Y2SiO5 including elastic moduli, hardness, strength and fracture toughness, and try to understand the mechanical features from the viewpoint of crystal structure. Y2SiO5 has low shear modulus, low hardness, as well as high capacity for dispersing mechanical damage energy and for resisting crack penetration. Particularly, it can be machined by cemented carbides tools. The crystal structure characteristics of Y2SiO5 suggest the low-energy weakly bonded atomic planes crossed only by the easily breaking Y-O bonds as well as the rotatable rigid SiO4 tetrahedra are the origins of low shear deformation, good damage tolerance and good machinability of this material. TEM observations also demonstrate that the mechanical damage energy was dispersed in the form of the micro-cleavages, stacking faults and twins along these weakly bonded atomic planes, which allows the "microscale-plasticity" for Y2SiO5.

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We consider a suspended elastic rod under longitudinal compression. The compression can be used to adjust potential energy for transverse displacements from the harmonic to the double well regime. The two minima in potential energy curve describe two possible buckled states. Using transition state theory (TST) we have calculated the rate of conversion from one state to other. If the strain epsilon = 4 epsilon c the simple TST rate diverges. We suggest a method to correct this divergence for quantum calculations. We also find that zero point energy contributions can be quite large so that single mode calculations can lead to large errors in the rate.

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Experimental characterization of high dimensional dynamic systems sometimes uses the proper orthogonal decomposition (POD). If there are many measurement locations and relatively fewer sensors, then steady-state behavior can still be studied by sequentially taking several sets of simultaneous measurements. The number required of such sets of measurements can be minimized if we solve a combinatorial optimization problem. We aim to bring this problem to the attention of engineering audiences, summarize some known mathematical results about this problem, and present a heuristic (suboptimal) calculation that gives reasonable, if not stellar, results.

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Crickets have two tympanal membranes on the tibiae of each foreleg. Among several field cricket species of the genus Gryllus (Gryllinae), the posterior tympanal membrane (PTM) is significantly larger than the anterior membrane (ATM). Laser Doppler vibrometric measurements have shown that the smaller ATM does not respond as much as the PTM to sound. Hence the PTM has been suggested to be the principal tympanal acoustic input to the auditory organ. In tree crickets (Oecanthinae), the ATM is slightly larger than the PTM. Both membranes are structurally complex, presenting a series of transverse folds on their surface, which are more pronounced on the ATM than on the PTM. The mechanical response of both membranes to acoustic stimulation was investigated using microscanning laser Doppler vibrometry. Only a small portion of the membrane surface deflects in response to sound. Both membranes exhibit similar frequency responses, and move out of phase with each other, producing compressions and rarefactions of the tracheal volume backing the tympanum. Therefore, unlike field crickets, tree crickets may have four instead of two functional tympanal membranes. This is interesting in the context of the outstanding question of the role of spiracular inputs in the auditory system of tree crickets.

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A new biobased composite was developed by adding soy flour (SF) to polypropylene (PP). This composite shows an enhanced tensile strength and modulus but decrease in elongation at break. The compatibilizer (coupling agent) appears to have a synergistic effect on tensile strength. The presence of the compatibilizer improves the dispersion of SF in the PP matrix. The addition of glycerol plasticizer to the composite improves the processability resulting in improved performance, as compared to composites without glycerol plasticizer. The optimal compatibilizer content appears to be 6%.

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In this paper, we study the thermoelectric power under strong magnetic field (TPSM) in quantum dots (QDs) of nonlinear optical, III-V, II-VI, GaP, Ge, Te, Graphite, PtSb2, zerogap, Lead Germanium Telluride, GaSb, stressed materials, Bismuth, IV-VI, II-V, Zinc and Cadmium diphosphides, Bi2Te3 and Antimony respectively. The TPSM in III-V, II-VI, IV-VI, HgTe/CdTe quantum well superlattices with graded interfaces and effective mass superlattices of the same materials together with the quantum dots of aforementioned superlattices have also been investigated in this context on the basis of respective carrier dispersion laws. It has been found that the TPSM for the said quantum dots oscillates with increasing thickness and decreases with increasing electron concentration in various manners and oscillates with film thickness, inverse quantizing magnetic field and impurity concentration for all types of superlattices with two entirely different signatures of quantization as appropriate in respective cases of the aforementioned quantized structures. The well known expression of the TPSM for wide-gap materials has been obtained as special case for our generalized analysis under certain limiting condition, and this compatibility is an indirect test of our generalized formalism. Besides, we have suggested the experimental method of determining the carrier contribution to elastic constants for nanostructured materials having arbitrary dispersion laws.

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We demonstrate that irradiation may enhance the plasticity in metallic glasses by increasing the free-volume content via micropillar compression experiments on an ion-irradiated bulk metallic glass (BMG). Results show that irradiation decreases the flow stress and enhances the shear band formation by lowering the magnitude of stress serrations in plastic flow regime. These results highlight that amorphous alloys can mitigate the deleterious affects of severe ion irradiation as compared to their crystalline counterparts. (C) 2009 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.