Optical absorption and electronic band structure first-principles calculations of alpha-glycine crystals

Light absorption of alpha-glycine crystals grown by slow evaporation at room temperature was measured, indicating a 5.11 +/- 0.02 eV energy band gap. Structural, electronic, and optical absorption properties of alpha-glycine crystals were obtained by first-principles quantum mechanical calculations using density functional theory within the generalized gradient approximation in order to understand this result. To take into account the contribution of core electrons, ultrasoft and norm-conserving pseudopotentials, as well as an all electron approach were considered to compute the electronic density of states and band structure of alpha-glycine crystals. They exhibit three indirect energy band gaps and one direct Gamma-Gamma energy gap around 4.95 eV. The optical absorption related to transitions between the top of the valence band and the bottom of the conduction band involves O 2p valence states and C, O 2p conduction states, with the carboxyl group contributing significantly to the origin of the energy band gap. The calculated optical absorption is highly dependent on the polarization of the incident radiation due to the spatial arrangement of the dipolar glycine molecules; in the case of a polycrystalline sample, the first-principles calculated optical absorption is in good agreement with the measurement when a rigid energy shift is applied.

Anisotropic Confinement, Electronic Coupling and Strain Induced Effects Detected by Valence-Band Anisotropy in Self-Assembled Quantum Dots

A method to determine the effects of the geometry and lateral ordering on the electronic properties of an array of one-dimensional self-assembled quantum dots is discussed. A model that takes into account the valence-band anisotropic effective masses and strain effects must be used to describe the behavior of the photoluminescence emission, proposed as a clean tool for the characterization of dot anisotropy and/or inter-dot coupling. Under special growth conditions, such as substrate temperature and Arsenic background, 1D chains of In(0.4)Ga(0.6) As quantum dots were grown by molecular beam epitaxy. Grazing-incidence X-ray diffraction measurements directly evidence the strong strain anisotropy due to the formation of quantum dot chains, probed by polarization-resolved low-temperature photoluminescence. The results are in fair good agreement with the proposed model.

Semiconducting Sn(3)O(4) nanobelts: Growth and electronic structure

The study of structures based on nonstoichiometric SnO(2-x) compounds, besides experimentally observed, is a challenging task taking into account their instabilities. In this paper, we report on single crystal Sn(3)O(4) nanobelts, which were successfully grown by a carbothermal evaporation process of SnO(2) powder in association with the well known vapor-solid mechanism. By combining the structural data and transport properties, the samples were investigated. The results showed a triclinic semiconductor structure with a fundamental gap of 2.9 eV. The semiconductor behavior was confirmed by the electron transport data, which pointed to the variable range hopping process as the main conduction mechanism, thus giving consistent support to the mechanisms underlying the observed semiconducting character.

Electronic structure of In(2)O(3) and Sn-doped In(2)O(3) by hard x-ray photoemission spectroscopy

The valence and core levels of In(2)O(3) and Sn-doped In(2)O(3) have been studied by hard x-ray photoemission spectroscopy (hv = 6000 eV) and by conventional Al K alpha (hv = 1486.6 eV) x-ray photoemission spectroscopy. The experimental spectra are compared with density-functional theory calculations. It is shown that structure deriving from electronic levels with significant In or Sn 5s character is selectively enhanced under 6000 eV excitation. This allows us to infer that conduction band states in Sn-doped samples and states at the bottom of the valence band both contain a pronounced In 5s contribution. The In 3d core line measured at hv = 1486.6 eV for both undoped and Sn-doped In(2)O(3) display an asymmetric lineshape, and may be fitted with two components associated with screened and unscreened final states. The In 3d core line spectra excited at hv = 6000 eV for the Sn-doped samples display pronounced shoulders and demand a fit with two components. The In 3d core line spectrum for the undoped sample can also be fitted with two components, although the relative intensity of the component associated with the screened final state is low, compared to excitation at 1486.6 eV. These results are consistent with a high concentration of carriers confined close to the surface of nominally undoped In(2)O(3). This conclusion is in accord with the fact that a conduction band feature observed for undoped In(2)O(3) in Al K alpha x-ray photoemission is much weaker than expected in hard x-ray photoemission.

Theoretical investigation of atomic and electronic structures of Ga(2)O(3)(ZnO)(6)

Transparent conducting oxides (TCO) are widely used in technological applications ranging from photovoltaics to thin-film transparent field-effect transistors. In this work we report a first-principles investigation, based on density-functional theory, of the atomic and electronic properties of Ga(2)O(3)(ZnO)(6) (GZO(6)), which is a promising candidate to be used as host oxide for wide band gap TCO applications. We identify a low-energy configuration for the coherent distribution of the Ga and Zn atoms in the cation positions within the experimentally reported orthorhombic GZO(6) structure. Four Ga atoms are located in four-fold sites, while the remaining 12 Ga atoms in the unit cell form four shared Ga agglomerates (a motif of four atoms). The Zn atoms are distributed in the remaining cation sites with effective coordination numbers from 3.90 to 4.50. Furthermore, we identify the natural formation of twin-boundaries in GZO(6), which can explain the zigzag modulations observed experimentally by high-resolution transmission electron microscopy in GZO(n) (n=9). Due to the intrinsic twin-boundary formation, polarity inversion in the ZnO tetrahedrons is present which is facilitated by the formation of the Ga agglomerates. Our analysis shows that the formation of fourfold Ga sites and Ga agglomerates are stabilized by the electronic octet rule, while the distribution of Ga atoms and the formation of the twin-boundary help alleviate excess strain. Finally we identify that the electronic properties of GZO(6) are essentially determined by the electronic properties of ZnO, i.e., there are slight changes in the band gap and optical absorption properties.

Atratividade de projetos de software livre: importância teórica e estratégias para administração

Thousands of Free and Open Source Software Projects (FSP) were, and continually are, created on the Internet. This scenario increases the number of opportunities to collaborate to the same extent that it promotes competition for users and contributors, who can guide projects to superior levels, unachievable by founders alone. Thus, given that the main goal of FSP founders is to improve their projects by means of collaboration, the importance to understand and manage the capacity of attracting users and contributors to the project is established. To support researchers and founders in this challenge, the concept of attractiveness is introduced in this paper, which develops a theoretical-managerial toolkit about the causes, indicators and consequences of attractiveness, enabling its strategic management.

The electronic states of SeF: A reinterpretation of the chemiluminescent emission of the reaction of selenium with fluorine

The low-lying doublet and quartet electronic states of the species SeF correlating with the first dissociation channel are investigated theoretically at a high-level of electronic correlation treatment, namely, the complete active space self-consistent field/multireference single and double excitations configuration interaction (CASSCF/MRSDCI) using a quintuple-zeta quality basis set including a relativistic effective core potential for the selenium atom. Potential energy curves for (Lambda+S) states and the corresponding spectroscopic properties are derived that allows for an unambiguous assignment of the only spectrum known experimentally as due to a spin-forbidden X (2)Pi-a (4)Sigma(-) transition, and not a A (2)Pi-X (2)Pi transition as assumed so far. For the bound excited doublets, yet unknown experimentally, this study is the first theoretical characterization of their spectroscopic properties. Also the spin-orbit coupling constant function for the X (2)Pi state is derived as well as the spin-orbit coupling matrix element between the X (2)Pi and a (4)Sigma(-) states. Dipole moment functions and vibrationally averaged dipole moments show SeF to be a very polar species. An overview of the lowest-lying spin-orbit (Omega) states completes this description. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3426315]

E-contracting with price configuration for Web services and QoS

The large amount of information in electronic contracts hampers their establishment due to high complexity. An approach inspired in Software Product Line (PL) and based on feature modelling was proposed to make this process more systematic through information reuse and structuring. By assessing the feature-based approach in relation to a proposed set of requirements, it was showed that the approach does not allow the price of services and of Quality of Services (QoS) attributes to be considered in the negotiation and included in the electronic contract. Thus, this paper also presents an extension of such approach in which prices and price types associated to Web services and QoS levels are applied. An extended toolkit prototype is also presented as well as an experiment example of the proposed approach.

Theoretical study on the molecular and electronic properties of some substances used for diabetes mellitus treatment

Diabetes mellitus (DM) is a disease that affects a large number of people, and the number of problems associated with the disease has been increasing in the past few decades. These problems include cardiovascular disorders, blindness and the eventual need to amputate limbs. Therefore, the quality of life for people living with DM is less than it is for healthy people. In several cases, metabolic syndrome (MS), which can be considered a disturbance of the lipid metabolism, is associated with DM. In this work, two drugs used to treat DM, pioglitazone and rosiglitazone, were studied using theoretical methods, and their molecular properties were related to the biological activity of these drugs. From the results, it was possible to correlate the properties of each substance-particularly electronic properties-with the biological interactions that are linked to their pharmacological effects. These results suggest that there are future prospects for designing or developing new drugs based on the correlation between theoretical and experimental properties.

Identification of the biodiesel source using an electronic nose

Biodiesel is an important new alternative fuel. The feedstock used and the process employed determines whether it fulfills the required specifications. In this work, an identification method is proposed using an electronic nose (e-nose). Four samples of biodiesel from different sources and one of petrodiesel were analyzed and well-recognized by the e-nose. Both pure biodiesel and B20 blends were studied. Furthermore, an innovative semiquantitative method is proposed on the basis of the smellprints correlated by a feed-forward artificial neural network. The results have demonstrated that the e-nose can be used to identify the biodiesel source and as a preliminary quantitative assay in place of expensive equipment.

Evaluation of three brands of drug interaction software for use in intensive care units

Objective To evaluate drug interaction software programs and determine their accuracy in identifying drug-drug interactions that may occur in intensive care units. Setting The study was developed in Brazil. Method Drug interaction software programs were identified through a bibliographic search in PUBMED and in LILACS (database related to the health sciences published in Latin American and Caribbean countries). The programs` sensitivity, specificity, and positive and negative predictive values were determined to assess their accuracy in detecting drug-drug interactions. The accuracy of the software programs identified was determined using 100 clinically important interactions and 100 clinically unimportant ones. Stockley`s Drug Interactions 8th edition was employed as the gold standard in the identification of drug-drug interaction. Main outcome Sensitivity, specificity, positive and negative predictive values. Results The programs studied were: Drug Interaction Checker (DIC), Drug-Reax (DR), and Lexi-Interact (LI). DR displayed the highest sensitivity (0.88) and DIC showed the lowest (0.69). A close similarity was observed among the programs regarding specificity (0.88-0.92) and positive predictive values (0.88-0.89). The DIC had the lowest negative predictive value (0.75) and DR the highest (0.91). Conclusion The DR and LI programs displayed appropriate sensitivity and specificity for identifying drug-drug interactions of interest in intensive care units. Drug interaction software programs help pharmacists and health care teams in the prevention and recognition of drug-drug interactions and optimize safety and quality of care delivered in intensive care units.

Power Transformer Differential Protection Based on Clarke`s Transform and Fuzzy Systems

The power transformer is a piece of electrical equipment that needs continuous monitoring and fast protection since it is very expensive and an essential element for a power system to perform effectively. The most common protection technique used is the percentage differential logic, which provides discrimination between an internal fault and different operating conditions. Unfortunately, there are some operating conditions of power transformers that can affect the protection behavior and the power system stability. This paper proposes the development of a new algorithm to improve the differential protection performance by using fuzzy logic and Clarke`s transform. An electrical power system was modeled using Alternative Transients Program (ATP) software to obtain the operational conditions and fault situations needed to test the algorithm developed. The results were compared to a commercial relay for validation, showing the advantages of the new method.

Human gait recognition using extraction and fusion of global motion features

This paper proposes a novel computer vision approach that processes video sequences of people walking and then recognises those people by their gait. Human motion carries different information that can be analysed in various ways. The skeleton carries motion information about human joints, and the silhouette carries information about boundary motion of the human body. Moreover, binary and gray-level images contain different information about human movements. This work proposes to recover these different kinds of information to interpret the global motion of the human body based on four different segmented image models, using a fusion model to improve classification. Our proposed method considers the set of the segmented frames of each individual as a distinct class and each frame as an object of this class. The methodology applies background extraction using the Gaussian Mixture Model (GMM), a scale reduction based on the Wavelet Transform (WT) and feature extraction by Principal Component Analysis (PCA). We propose four new schemas for motion information capture: the Silhouette-Gray-Wavelet model (SGW) captures motion based on grey level variations; the Silhouette-Binary-Wavelet model (SBW) captures motion based on binary information; the Silhouette-Edge-Binary model (SEW) captures motion based on edge information and the Silhouette Skeleton Wavelet model (SSW) captures motion based on skeleton movement. The classification rates obtained separately from these four different models are then merged using a new proposed fusion technique. The results suggest excellent performance in terms of recognising people by their gait.

Multi-objective analysis of impacts of distributed generation placement on the operational characteristics of networks for distribution system planning

Recent advances in energy technology generation and new directions in electricity regulation have made distributed generation (DG) more widespread, with consequent significant impacts on the operational characteristics of distribution networks. For this reason, new methods for identifying such impacts are needed, together with research and development of new tools and resources to maintain and facilitate continued expansion towards DG. This paper presents a study aimed at determining appropriate DG sites for distribution systems. The main considerations which determine DG sites are also presented, together with an account of the advantages gained from correct DG placement. The paper intends to define some quantitative and qualitative parameters evaluated by Digsilent (R), GARP3 (R) and DSA-GD software. A multi-objective approach based on the Bellman-Zadeh algorithm and fuzzy logic is used to determine appropriate DG sites. The study also aims to find acceptable DG locations both for distribution system feeders, as well as for nodes inside a given feeder. (C) 2010 Elsevier Ltd. All rights reserved.

Digital frequency relaying based on the modified least mean square method

This research presents a method for frequency estimation in power systems using an adaptive filter based on the Least Mean Square Algorithm (LMS). In order to analyze a power system, three-phase voltages were converted into a complex signal applying the alpha beta-transform and the results were used in an adaptive filtering algorithm. Although the use of the complex LMS algorithm is described in the literature, this paper deals with some practical aspects of the algorithm implementation. In order to reduce computing time, a coefficient generator was implemented. For the algorithm validation, a computing simulation of a power system was carried Out using the ATP software. Many different situations were Simulated for the performance analysis of the proposed methodology. The results were compared to a commercial relay for validation, showing the advantages of the new method. (C) 2009 Elsevier Ltd. All rights reserved.