Optical properties of in situ doped and undoped titania nanocatalysts and doped titania sol-gel nanofilms

In this paper we present spectroscopic properties of doped and undoped titanium dioxide (TiO₂) as nanofilms prepared by the sol-gel process with rhodamine 6G doping and studied by photoacoustic absorption, excitation and emission spectroscopy. The absorption spectra of TiO₂ thin films doped with rhodamine 6G at very low concentration during their preparation show two absorption bands, one at 2.3 eV attributed to molecular dimmer formation, which is responsible for the fluorescence quenching of the sample and the other at 3.0 eV attributed to TiO₂ absorption, which subsequently yields a strong emission band at 600 nm. The electronic band structure and optical properties of the rutile phase of TiO₂ are calculated employing a fully relativistic, full-potential, linearized, augmented plane-wave (FPLAPW) method within the local density approximation (LDA). Comparison of this calculation with experimental data for TiO₂ films prepared for undoped sol-gels and by sputtering is performed.     

Zero weights and non-zero slacks: Different solutions to the same problem

This paper re-assesses three independently developed approaches that are aimed at solving the problem of zero-weights or non-zero slacks in Data Envelopment Analysis (DEA). The methods are weights restricted, non-radial and extended facet DEA models. Weights restricted DEA models are dual to envelopment DEA models with restrictions on the dual variables (DEA weights) aimed at avoiding zero values for those weights; non-radial DEA models are envelopment models which avoid non-zero slacks in the input-output constraints. Finally, extended facet DEA models recognize that only projections on facets of full dimension correspond to well defined rates of substitution/transformation between all inputs/outputs which in turn correspond to non-zero weights in the multiplier version of the DEA model. We demonstrate how these methods are equivalent, not only in their aim but also in the solutions they yield. In addition, we show that the aforementioned methods modify the production frontier by extending existing facets or creating unobserved facets. Further we propose a new approach that uses weight restrictions to extend existing facets. This approach has some advantages in computational terms, because extended facet models normally make use of mixed integer programming models, which are computationally demanding.     

Mild and efficient synthesis of propargylamines by copper-catalyzed Mannich reaction

Terminal alkynes undergo mild and efficient aminomethylation with aqueous formaldehyde and secondary amines under CuI catalysis. In most cases high to nearly quantitative yields of tertiary propargylamines are obtained in DMSO solution at room temperature. Aromatic, aliphatic and silylated acetylenes as well as alkynols can be used. Primary amines are less reactive and satisfactory yields of secondary propargylamines are obtained only with phenylacetylene.     

Differentiation of species of the Baccharis genus by HPLC and chemometric methods.

Phytochemical investigation of the aerial parts of three Baccharis species (Asteraceae family) was performed using HPLC and chemometric methods, with the objective of distinguishing between three morphologically very similar species: Baccharis genistelloides Persoon var. trimera (Less.) DC, B. milleflora (Less.) DC and B. articulata (Lam.) Persoon. With the help of Principal Component Analysis (PCA) and variance weights, it was possible to characterize the chromatographic profiles of the alcoholic extracts of the three species. Application of Soft Independent Modeling of Class Analogy (SIMCA) and K-Nearest Neighbor (KNN) methods on a training set of 74 extracts resulted in models that correctly classified all eight samples in an independent test set.     

A novel approach based on recurrent neural networks applied to nonlinear systems optimization

This paper presents an efficient approach based on recurrent neural network for solving nonlinear optimization. More specifically, a modified Hopfield network is developed and its internal parameters are computed using the valid subspace technique. These parameters guarantee the convergence of the network to the equilibrium points that represent an optimal feasible solution. The main advantage of the developed network is that it treats optimization and constraint terms in different stages with no interference with each other. Moreover, the proposed approach does not require specification of penalty and weighting parameters for its initialization. A study of the modified Hopfield model is also developed to analyze its stability and convergence. Simulation results are provided to demonstrate the performance of the proposed neural network.     

Detection of hepatocarcinoma in rats by integration of the fluorescence spectrum: Experimental model

The incorporation of spectroscopic techniques into diagnostic procedures may greatly improve the chances for precise diagnostics. One promising technique is fluorescence spectroscopy, which has recently been used to detect many different types of diseases. In this work, we use laser-induced tissue fluorescence to detect hepatocarcinoma in rats using excitation light at wavelengths of 443 and 532 nm. Hepatocarcinoma was induced chemically in Wistar rats. The collected fluorescence spectrum ranges from the excitation wavelength up to 850 nm. A mathematical procedure carried out on the spectrum determines a figure of merit value, which allows the detection of hepatocarcinoma. The figure of merit involves a procedure which evaluates the ratio between the backscattered excitation wavelength and the broad emission fluorescence band. We demonstrate that a normalization allowed by integration of the fluorescence spectra is a simple operation that may allow the detection of hepatocarcinoma.     

Growth kinetics of iron boride layers: Dimensional analysis

Dimensional analysis is presented as a powerful tool in the study of the paste boriding process. In particular, a dimensional method is used to study the growth kinetics of the boride layers FeB and Fe₂B. Experiments were performed in AISI 1045 steel and AISI M2 steel, to test the suggested model. Samples of 1045 steel were prepared and treated using boron paste thickness of 3-5 mm, at temperatures of 1193, 1223 and 1273 K, with 2, 4 and 6 h of treatment time. The M2 specimens had boron paste thickness of 3 and 4 mm and temperatures of 1223, 1253 and 1273 K for 2 and 6 h. Results indicate that the growth of boron layers obeys power laws of the form y = αx^β, where α and β constants are a function of the material and the interface of interest. Validation of the model was carried out using experimental data with an average error percentage of 7.6% for Fe₂B in 1045 steel, 15.8% for FeB and 3.4% for Fe₂B in M2 steel.     

Converged properties of clean metal surfaces by all-electron first-principles calculations

All-electron full-potential linearized augmented plane-wave calculations of the surface energy, work function, and interlayer spacings of close-packed metal surfaces are presented, in particular, for the free-electron-like metal surfaces, Mg(0 0 0 1) and Al(1 1 1), and for the transition metal surfaces, Ti(0 0 0 1), Cu(1 1 1), Pd(1 1 1), and Pt(1 1 1). We investigate the convergence of the surface energy as a function of the number of layers in the slab, using the Cu(1 1 1) surface as an example. The results show that the surface energy, as obtained using total energies of the slab and bulk from separate calculations, converges well with respect to the number of layers in the slab. Obviously, it is necessary that bulk and surface calculations are performed with the same high accuracy. Furthermore, we discuss the performance of the local-density and generalized gradient approximations for the exchange-correlation functional in describing the various surface properties.     

Observation of hydrogen induced intermediate borides in PrFeB based alloys by Mössbauer effect spectroscopy

In the present work, a quantitative analysis of the phase compositions by Mössbauer effect spectroscopy of solid and conventional hydrogen disproportionated Pr_13.7Fe_80.3B_6.0 and Pr_13.7Fe_63.5Co_16.7Zr_0.1B_6.0 alloys was carried out. Significant amounts of intermediate borides t-Fe₃B and Pr(Fe, Co)₁₂B₆ were detected after solid hydrogen disproportionation treatment in Pr_13.7Fe_80.3B_6.0 and Pr_13.7Fe_63.5Co_16.7Zr_0.1B_6.0 alloys, respectively. After conventional hydrogenation–disproportionation–desorption–recombination treatment these phases were not detected and in no case residual Pr₂Fe₁₄B-phase was found. It was observed that the amount of intermediate borides after disproportionation can be correlated with the degree of texture after recombination at various temperatures.     

On Translation and Affine Systems Spanning L1(ℝ)

We show that the discrete translation parameter sets Λ ⊂ ℝ for which some φ ∈ L¹(ℝ) exists such that the translates φ(x − λ), λ ∈ Λ, span L¹(ℝ) are exactly the uniqueness sets for certain quasianalytic classes, and give explicit constructions of such generators φ. We also consider a similar situation for affine systems of the type φ(μx − λ), μ ∈ Γ, λ ∈ Λ.