76 resultados para generator coordinate Hartree-Fock method
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A controllable synthesis of phase pure wurtzite (WZ) ZnS nanostructures has been reported in this work at a low temperature of similar to 220 degrees C using ethylenediamine as the soft template and by varying the molar concentration of zinc to sulphur precursors as well as by using different precursors. A significant reduction in the formation temperature required for the synthesis of phase pure WZ ZnS has been observed. A strong correlation has been observed between the morphology of the synthesized ZnS nanostructures and the precursors used during synthesis. It has been found from Scanning Electron Microscope (SEM) and Transmission Electron Microscope (TEM) image analyses that the morphology of the ZnS nanocrystals changes from a block-like to a belt-like structure having an average length of similar to 450 nm when the molar ratio of zinc to sulphur source is increased from 1 : 1 to 1 : 3. An oriented attachment (OA) growth mechanism has been used to explain the observed shape evolution of the synthesized nanostructures. The synthesized nanostructures have been characterized by the X-ray diffraction technique as well as by UV-Vis absorption and photoluminescence (PL) emission spectroscopy. The as-synthesized nanobelts exhibit defect related visible PL emission. On isochronal annealing of the nanobelts in air in the temperature range of 100-600 degrees C, it has been found that white light emission with a Commission Internationale de I'Eclairage 1931 (CIE) chromaticity coordinate of (0.30, 0.34), close to that of white light (0.33, 0.33), can be obtained from the ZnO nanostructures obtained at an annealing temperature of 600 degrees C. UV light driven degradation of methylene blue (MB) dye aqueous solution has also been demonstrated using as-synthesized nanobelts and similar to 98% dye degradation has been observed within only 40 min of light irradiation. The synthesized nanobelts with visible light emission and having dye degradation activity can be used effectively in future optoelectronic devices and in water purification for cleaning of dyes.
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In this paper we discuss the fabrication, working and characteristics of a thermoelectric generator made up of p and n type semiconductor materials. The device consists of Fe0.2Co3.8Sb11.5Te0.5 (zT = 1.04 at 818 K) as the n-type and Zn4Sb3 (zT= 0.8 at 550 K) as the p-type material synthesized by vacuum hot press method. Carbon paste has been used to join the semiconductor legs to metal (Molybdenum) electrodes to reduce the contact resistance. The multi-couple (4 legs) generator results a maximum output power of 1.083 mW at a temperature difference of 240 K between the hot and cold sides. In this investigation, an I-V characteristic, maximum output power of the thermoelectric module is presented. The efficiency of thermoelectric module is obtained as eta= 0.273 %.
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The Lattice-Boltzmann method (LBM), a promising new particle-based simulation technique for complex and multiscale fluid flows, has seen tremendous adoption in recent years in computational fluid dynamics. Even with a state-of-the-art LBM solver such as Palabos, a user has to still manually write the program using library-supplied primitives. We propose an automated code generator for a class of LBM computations with the objective to achieve high performance on modern architectures. Few studies have looked at time tiling for LBM codes. We exploit a key similarity between stencils and LBM to enable polyhedral optimizations and in turn time tiling for LBM. We also characterize the performance of LBM with the Roofline performance model. Experimental results for standard LBM simulations like Lid Driven Cavity, Flow Past Cylinder, and Poiseuille Flow show that our scheme consistently outperforms Palabos-on average by up to 3x while running on 16 cores of an Intel Xeon (Sandybridge). We also obtain an improvement of 2.47x on the SPEC LBM benchmark.
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By using the method of characteristics, the effect of footing-soil interface friction angle (delta) on the bearing capacity factor N-gamma was computed for a strip footing. The analysis was performed by employing a curved trapped wedge under the footing base; this wedge joins the footing base at a distance B-t from the footing edge. For a given footing width (B), the value of B-t increases continuously with a decrease in delta. For delta = 0, no trapped wedge exists below the footing base, that is, B-t/B = 0.5. On the contrary, with delta = phi, the point of emergence of the trapped wedge approaches toward the footing edge with an increase in phi. The magnitude of N-gamma increases substantially with an increase in delta/phi. The maximum depth of the plastic zone becomes higher for greater values of delta/phi. The results from the present analysis were found to compare well with those reported in the literature.
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Careful study of various aspects presented in the note reveals basic fallacies in the concept and final conclusions.The Authors claim to have presented a new method of determining C-v. However, the note does not contain a new method. In fact, the method proposed is an attempt to generate settlement vs. time data using only two values of (t,8). The Authors have used a rectangular hyperbola method to determine C-v from the predicated 8- t data. In this context, the title of the paper itself is misleading and questionable. The Authors have compared C-v values predicated with measured values, both of them being the results of the rectangular hyperbola method.
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Reaction of 6-acetoxy-5-bromomethylquinoline (1c) and 2-bromomethyl-4-(2'-pyridyl)phenyl acetate (2b) with tetrachlorocatechol in acetone in the presence of anhydrous potassium carbonate resulted in the formation of diastereomeric products 3c, 3d, 4e and 4f.
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We present a generalization of the finite volume evolution Galerkin scheme [M. Lukacova-Medvid'ova,J. Saibertov'a, G. Warnecke, Finite volume evolution Galerkin methods for nonlinear hyperbolic systems, J. Comp. Phys. (2002) 183 533-562; M. Luacova-Medvid'ova, K.W. Morton, G. Warnecke, Finite volume evolution Galerkin (FVEG) methods for hyperbolic problems, SIAM J. Sci. Comput. (2004) 26 1-30] for hyperbolic systems with spatially varying flux functions. Our goal is to develop a genuinely multi-dimensional numerical scheme for wave propagation problems in a heterogeneous media. We illustrate our methodology for acoustic waves in a heterogeneous medium but the results can be generalized to more complex systems. The finite volume evolution Galerkin (FVEG) method is a predictor-corrector method combining the finite volume corrector step with the evolutionary predictor step. In order to evolve fluxes along the cell interfaces we use multi-dimensional approximate evolution operator. The latter is constructed using the theory of bicharacteristics under the assumption of spatially dependent wave speeds. To approximate heterogeneous medium a staggered grid approach is used. Several numerical experiments for wave propagation with continuous as well as discontinuous wave speeds confirm the robustness and reliability of the new FVEG scheme.
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Taylor (1948) suggested the method for determination of the settlement, d, corresponding to 90% consolidation utilizing the characteristics of the degree of consolidation, U, versus the square root of the time factor, square root of T, plot. Based on the properties of the slope of U versus square root of T curve, a new method is proposed to determine d corresponding to any U above 70% consolidation for evaluation of the coefficient of consolidation, Cn. The effects of the secondary consolidation on the Cn value at different percentages of consolidation can be studied. Cn, closer to the field values, can be determined in less time as compared to Taylor's method. At any U in between 75 and 95% consolidation, Cn(U) due to the new method lies in between Taylor's Cn and Casagrande's Cn.
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A rapid, highly selective and simple method has been developed for the quantitative determination of pyro-, tri- and orthophosphates. The method is based on the formation of a solid complex of bis(ethylenediamine)cobalt(III) species with pyrophosphate at pH 4.2-4.3, with triphosphate at pH 2.0-2.1 and with orthophosphate at pH 8.2-8.6. The proposed method for pyro- and triphosphates differs from the available method, which is based on the formation of an adduct with tris(ethylenediamine)cobalt(III) species. The complexes have the composition [Co(en)(2)HP2O7]4H(2)O and [Co(en)(2)H2P3O10]2H(2)O, respectively. The precipitation is instantaneous and quantitative under the recommended optimum conditions giving 99.5% gravimetric yield in both cases. There is no interferences from orthophosphate, trimetaphosphate and pyrophosphate species in the triphosphate estimation up to 5% of each component. The efficacy of the method has been established by determining pyrophosphate and triphosphate contents in various matrices. In the case of orthophosphate, the proposed method differs from the available methods such as ammonium phosphomolybdate, vanadophosphomolybdate and quinoline phosphomolybdate, which are based on the formation of a precipitate, followed by either titrimetry or gravimetry. The precipitation is instantaneous and the method is simple. Under the recommended pH and other reaction conditions, gravimetric yields of 99.6-100% are obtainable. The method is applicable to orthophosphoric acid and a variety of phosphate salts.
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A one step, clean and efficient, conversion of arylaldehydes, ketones and ketals into the corresponding hydrocarbon using ionic hydrogenation conditions employing sodium cyanoborohydride in the presence of two to three equivalents of BF3. OEt(2) is described.
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Time-frequency analysis of various simulated and experimental signals due to elastic wave scattering from damage are performed using wavelet transform (WT) and Hilbert-Huang transform (HHT) and their performances are compared in context of quantifying the damages. Spectral finite element method is employed for numerical simulation of wave scattering. An analytical study is carried out to study the effects of higher-order damage parameters on the reflected wave from a damage. Based on this study, error bounds are computed for the signals in the spectral and also on the time-frequency domains. It is shown how such an error bound can provide all estimate of error in the modelling of wave propagation in structure with damage. Measures of damage based on WT and HHT is derived to quantify the damage information hidden in the signal. The aim of this study is to obtain detailed insights into the problem of (1) identifying localised damages (2) dispersion of multifrequency non-stationary signals after they interact with various types of damage and (3) quantifying the damages. Sensitivity analysis of the signal due to scattered wave based on time-frequency representation helps to correlate the variation of damage index measures with respect to the damage parameters like damage size and material degradation factors.
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Arc discharge between graphite electrodes under a relatively high pressure of hydrogen yields graphene flakes generally containing 2-4 layers in the inner wall region of the arc chamber. The graphene flakes so obtained have been characterized by X-ray diffraction, atomic force microscopy, transmission electron microscopy, and Raman spectroscopy. The method is eminently suited to dope graphene with boron and nitrogen by carrying out arc discharge in the presence of diborane and pyridine respectively.
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It is shown that prop-2-ynyl esters are useful protecting groups for carboxylic acids and that they are selectively deprotected in the presence of other esters on treatment with tetrathiomolybdate under mild conditions.
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In this paper an attempt has been made to evaluate the spatial variability of the depth of weathered and engineering bedrock in Bangalore, south India using Multichannel Analysis of Surface Wave (MASW) survey. One-dimensional MASW survey has been carried out at 58 locations and shear-wave velocities are measured. Using velocity profiles, the depth of weathered rock and engineering rock surface levels has been determined. Based on the literature, shear-wave velocity of 330 ± 30 m/s for weathered rock or soft rock and 760 ± 60 m/s for engineering rock or hard rock has been considered. Depths corresponding to these velocity ranges are evaluated with respect to ground contour levels and top surface levels have been mapped with an interpolation technique using natural neighborhood. The depth of weathered rock varies from 1 m to about 21 m. In 58 testing locations, only 42 locations reached the depths which have a shear-wave velocity of more than 760 ± 60 m/s. The depth of engineering rock is evaluated from these data and it varies from 1 m to about 50 m. Further, these rock depths have been compared with a subsurface profile obtained from a two-dimensional (2-D) MASW survey at 20 locations and a few selected available bore logs from the deep geotechnical boreholes.
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Neural data are inevitably contaminated by noise. When such noisy data are subjected to statistical analysis, misleading conclusions can be reached. Here we attempt to address this problem by applying a state-space smoothing method, based on the combined use of the Kalman filter theory and the Expectation–Maximization algorithm, to denoise two datasets of local field potentials recorded from monkeys performing a visuomotor task. For the first dataset, it was found that the analysis of the high gamma band (60–90 Hz) neural activity in the prefrontal cortex is highly susceptible to the effect of noise, and denoising leads to markedly improved results that were physiologically interpretable. For the second dataset, Granger causality between primary motor and primary somatosensory cortices was not consistent across two monkeys and the effect of noise was suspected. After denoising, the discrepancy between the two subjects was significantly reduced.