Hydrogen adsorption on boron doped graphene: an ab initio study

(i) The electronic and structural properties of boron doped graphene sheets, and (ii) the chemisorption processes of hydrogen adatoms on the boron doped graphene sheets have been examined by ab initio total energy calculations. In (i) we find that the structural deformations are very localized around the boron substitutional sites, and in accordance with previous studies (Endo et al 2001 J. Appl. Phys. 90 5670) there is an increase of the electronic density of states near the Fermi level. Our simulated scanning tunneling microscope (STM) images, for occupied states, indicate the formation of bright (triangular) spots lying on the substitutional boron (center) and nearest-neighbor carbon (edge) sites. Those STM images are attributed to the increase of the density of states within an energy interval of 0.5 eV below the Fermi level. For a boron concentration of similar to 2.4%, we find that two boron atoms lying on the opposite sites of the same hexagonal ring (B1-B2 configuration) represents the energetically most stable configuration, which is in contrast with previous theoretical findings. Having determined the energetically most stable configuration for substitutional boron atoms on graphene sheets, we next considered the hydrogen adsorption process as a function of the boron concentration, (ii). Our calculated binding energies indicate that the C-H bonds are strengthened near boron substitutional sites. Indeed, the binding energy of hydrogen adatoms forming a dimer-like structure on the boron doped B1-B2 graphene sheet is higher than the binding energy of an isolated H(2) molecule. Since the formation of the H dimer-like structure may represent the initial stage of the hydrogen clustering process on graphene sheets, we can infer that the formation of H clusters is quite likely not only on clean graphene sheets, which is in consonance with previous studies (Hornekaer et al 2006 Phys. Rev. Lett. 97 186102), but also on B1-B2 boron doped graphene sheets. However, for a low concentration of boron atoms, the formation of H dimer structures is not expected to occur near a single substitutional boron site. That is, the formation (or not) of H clusters on graphene sheets can be tuned by the concentration of substitutional boron atoms.

A game theoretical approach to the evolution of structured communication codes

Structured meaning-signal mappings, i.e., mappings that preserve neighborhood relationships by associating similar signals with similar meanings, are advantageous in an environment where signals are corrupted by noise and sub-optimal meaning inferences are rewarded as well. The evolution of these mappings, however, cannot be explained within a traditional language evolutionary game scenario in which individuals meet randomly because the evolutionary dynamics is trapped in local maxima that do not reflect the structure of the meaning and signal spaces. Here we use a simple game theoretical model to show analytically that when individuals adopting the same communication code meet more frequently than individuals using different codes-a result of the spatial organization of the population-then advantageous linguistic innovations can spread and take over the population. In addition, we report results of simulations in which an individual can communicate only with its K nearest neighbors and show that the probability that the lineage of a mutant that uses a more efficient communication code becomes fixed decreases exponentially with increasing K. These findings support the mother tongue hypothesis that human language evolved as a communication system used among kin, especially between mothers and offspring.

NONHOMOGENEOUS RANDOM WALKS SYSTEMS ON Z

We consider a random walks system on Z in which each active particle performs a nearest-neighbor random walk and activates all inactive particles it encounters. The movement of an active particle stops when it reaches a certain number of jumps without activating any particle. We prove that if the process relies on efficient particles (i.e. those particles with a small probability of jumping to the left) being placed strategically on Z, then it might survive, having active particles at any time with positive probability. On the other hand, we may construct a process that dies out eventually almost surely, even if it relies on efficient particles. That is, we discuss what happens if particles are initially placed very far away from each other or if their probability of jumping to the right tends to I but not fast enough.

Effect of SO(2) on the Transport Properties of an Imidazolium Ionic Liquid and Its Lithium Solution

Transport coefficients have been measured as a function of the concentration of sulfur dioxide, SO(2), dissolved in 1-butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)-imide, [BMMI][Tf(2)N], as well as in its lithium salt solution, Li[Tf(2)N]. The SO(2) reduces viscosity and density and increases conductivity and diffusion coefficients in both the neat [BMMI] [Tf(2)N] and the [BMMI][Tf(2)N]-Li[Tf(2)N] solution. The conductivity enhancement is not assigned to a simple viscosity effect; the weakening of ionic interactions upon SO(2) addition also plays a role. Microscopic details of the SO(2) effect were unraveled using Raman spectroscopy and molecular dynamics (MD) simulations. The Raman spectra suggest that the Li(+)-[Tf(2)N] interaction is barely affected by SO(2), and the SO(2)-[Tf(2)N] interaction is weaker than previously observed in an investigation of an ionic liquid containing the bromide anion. Transport coefficients calculated by MD simulations show the same trend as the experimental data with respect to SO(2) content. The MD simulations provide structural information on SO(2) molecules around [Tf(2)N], in particular the interaction of the sulfur atom of SO(2) with oxygen and fluorine atoms of the anion. The SO(2)-[BMMI] interaction is also important because the [BMMI] cations with above-average mobility have a larger number of nearest-neighbor SO(2) molecules.

Financial time series analysis : Chaos and neurodynamics approach

This work aims at combining the Chaos theory postulates and Artificial Neural Networks classification and predictive capability, in the field of financial time series prediction. Chaos theory, provides valuable qualitative and quantitative tools to decide on the predictability of a chaotic system. Quantitative measurements based on Chaos theory, are used, to decide a-priori whether a time series, or a portion of a time series is predictable, while Chaos theory based qualitative tools are used to provide further observations and analysis on the predictability, in cases where measurements provide negative answers. Phase space reconstruction is achieved by time delay embedding resulting in multiple embedded vectors. The cognitive approach suggested, is inspired by the capability of some chartists to predict the direction of an index by looking at the price time series. Thus, in this work, the calculation of the embedding dimension and the separation, in Takens‘ embedding theorem for phase space reconstruction, is not limited to False Nearest Neighbor, Differential Entropy or other specific method, rather, this work is interested in all embedding dimensions and separations that are regarded as different ways of looking at a time series by different chartists, based on their expectations. Prior to the prediction, the embedded vectors of the phase space are classified with Fuzzy-ART, then, for each class a back propagation Neural Network is trained to predict the last element of each vector, whereas all previous elements of a vector are used as features.

Predictive models for chronic renal disease using decision trees, naïve bayes and case-based methods

Data mining can be used in healthcare industry to “mine” clinical data to discover hidden information for intelligent and affective decision making. Discovery of hidden patterns and relationships often goes intact, yet advanced data mining techniques can be helpful as remedy to this scenario. This thesis mainly deals with Intelligent Prediction of Chronic Renal Disease (IPCRD). Data covers blood, urine test, and external symptoms applied to predict chronic renal disease. Data from the database is initially transformed to Weka (3.6) and Chi-Square method is used for features section. After normalizing data, three classifiers were applied and efficiency of output is evaluated. Mainly, three classifiers are analyzed: Decision Tree, Naïve Bayes, K-Nearest Neighbour algorithm. Results show that each technique has its unique strength in realizing the objectives of the defined mining goals. Efficiency of Decision Tree and KNN was almost same but Naïve Bayes proved a comparative edge over others. Further sensitivity and specificity tests are used as statistical measures to examine the performance of a binary classification. Sensitivity (also called recall rate in some fields) measures the proportion of actual positives which are correctly identified while Specificity measures the proportion of negatives which are correctly identified. CRISP-DM methodology is applied to build the mining models. It consists of six major phases: business understanding, data understanding, data preparation, modeling, evaluation, and deployment.

O impacto do trabalho infantil sobre o desempenho escolar: uma avaliação para o Brasil metropolitano

O objetivo deste trabalho é avaliar o seguinte contra factual: como teria sido o desempenho escolar das crianças que trabalham, caso tivessem sido efetivamente proibidas de trabalhar? Uma vez que não é possível observar as crianças que trabalham na situação de não-trabalho, a estratégia adotada consistiu em. construir um grupo de controle através do matching do propensity score (nearest-neighbor matching). Os dados utilizados neste estudo foram obtidos a partir de uma amostra da PME (Pesquisa Mensal de Emprego) para seis regiões metropolitanas do Brasil - constituída por crianças com idade entre 1 O e 14 anos acompanhadas por dois anos consecutivos ao longo do período de 1984 à 1997. Os resultados obtidos apontam para um impacto negativo do trabalho sobre o desempenho escolar das crianças que trabalham - embora em intensidade diferenciada segundo o indicador de desempenho utilizado. As estimativas para probabilidade de aprovação e para o progresso escolar sugerem um efeito negativo do trabalho, porém bem menor do que é geralmente observado. O que não ocorre com para a probabilidade de evasão - o trabalho explica quase a totalidade da diferença observada na probabilidade de evasão entre as crianças que trabalham e as demais. Os resultados sugerem, portanto, que se a legislação que proíbe o trabalho infantil fosse rigorosamente cumprida as crianças que trabalham apresentariam em média um melhor desempenho escolar

Estudo das propriedades críticas do processo epidêmico por par com difusão de pares

The pair contact process - PCP is a nonequilibrium stochastic model which, like the basic contact process - CP, exhibits a phase transition to an absorbing state. While the absorbing state CP corresponds to a unique configuration (empty lattice), the PCP process infinitely many. Numerical and theoretical studies, nevertheless, indicate that the PCP belongs to the same universality class as the CP (direct percolation class), but with anomalies in the critical spreading dynamics. An infinite number of absorbing configurations arise in the PCP because all process (creation and annihilation) require a nearest-neighbor pair of particles. The diffusive pair contact process - PCPD) was proposed by Grassberger in 1982. But the interest in the problem follows its rediscovery by the Langevin description. On the basis of numerical results and renormalization group arguments, Carlon, Henkel and Schollwöck (2001), suggested that certain critical exponents in the PCPD had values similar to those of the party-conserving - PC class. On the other hand, Hinrichsen (2001), reported simulation results inconsistent with the PC class, and proposed that the PCPD belongs to a new universality class. The controversy regarding the universality of the PCPD remains unresolved. In the PCPD, a nearest-neighbor pair of particles is necessary for the process of creation and annihilation, but the particles to diffuse individually. In this work we study the PCPD with diffusion of pair, in which isolated particles cannot move; a nearest-neighbor pair diffuses as a unit. Using quasistationary simulation, we determined with good precision the critical point and critical exponents for three values of the diffusive probability: D=0.5 and D=0.1. For D=0.5: PC=0.89007(3), β/v=0.252(9), z=1.573(1), =1.10(2), m=1.1758(24). For D=0.1: PC=0.9172(1), β/v=0.252(9), z=1.579(11), =1.11(4), m=1.173(4)

Influência dos modelos digitais de terreno na modelagem de circulação hidrodinâmica 2DH: um estudo de caso

Digital Elevation Models (DEM) are numerical representations of a portion of the earth surface. Among several factors which affect the quality of a DEM, it should be emphasized the attention on the input data and the choice of the interpolating algorithm. On the other hand, several numerical models are used nowadays to characterize nearshore hydrodynamics and morphological changes in coastal areas, whose validation is based on field data collection. Independent on the complexity of the physical processes which are modeled, little attention has been given to the intrinsic bathymetric interpolation built within the numerical models of the specific application. Therefore, this study aims to investigate and to quantify the influence of the bathymetry, as obtained by a DEM, on the hydrodynamic circulation model at a coastal stretch, off the coast of the State of Rio Grande do Norte, Northeast Brazil. This coastal region is characterized by strong hydrodynamic and littoral processes, resulting in a very dynamic morphology with shallow coastal bathymetry. Important economic activities, such as oil exploitation and production, fisheries, salt ponds, shrimp farms and tourism, also bring impacts upon the local ecosystems and influence themselves the local hydrodynamics. This fact makes the region one of the most important for the development of the State, but also enhances the possibility of serious environmental accidents. As a hydrodynamic model, SisBaHiA® - Environmental Hydrodynamics System ( Sistema Básico de Hidrodinâmica Ambiental ) was chosen, for it has been successfully employed at several locations along the Brazilian coast. This model was developed at the Coastal and Oceanographical Engineering Group of the Ocean Engineering Program at the Federal University of Rio de Janeiro. Several interpolating methods were tested for the construction of the DEM, namely Natural Neighbor, Kriging, Triangulation with Linear Interpolation, Inverse Distance to a Power, Nearest Neighbor, and Minimum Curvature, all implemented within the software Surfer®. The bathymetry which was used as reference for the DEM was obtained from nautical charts provided by the Brazilian Hydrographic Service of the Brazilian Navy and from a field survey conducted in 2005. Changes in flow velocity and free surface elevation were evaluated under three aspects: a spatial vision along three profiles perpendicular to the coast and one profile longitudinal to the coast as shown; a temporal vision from three central nodes of the grid during 30 days; a hodograph analysis of components of speed in U and V, by different tidal cycles. Small, but negligible, variations in sea surface elevation were identified. However, the differences in flow and direction of velocities were significant, depending on the DEM

HOW FAR do WE GET USING MACHINE LEARNING BLACK-BOXES?

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Deep barcode divergence in Brazilian freshwater fishes: the case of the Sao Francisco River basin

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

DNA barcodes discriminate freshwater fishes from the Paraiba do Sul River Basin, São Paulo, Brazil

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

A aproximação de campo médio de Bethe-Peierls

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Local order around rare earth ions during the devitrification of oxyfluoride glasses

Erbium L-3-edge extended x-ray absorption fine structure (EXAFS) measurements were performed on rare earth doped fluorosilicate and fluoroborate glasses and glass ceramics. The well known nucleating effects of erbium ions for the crystallization of cubic lead fluoride (based on x-ray diffraction measurements) and the fact that the rare earth ions are present in the crystalline phase (as indicated by Er3+ emission spectra) seem in contradiction with the present EXAFS analysis, which indicates a lack of medium range structural ordering around the Er3+ ions and suggests that the lead fluoride crystallization does not occur in the nearest neighbor distance of the rare earth ion. Molecular dynamics simulations of the devitrification process of a lead fluoride glass doped with Er3+ ions were performed, and results indicate that Er3+ ions lower the devitrification temperature of PbF2, in good agreement with the experimental results. The genuine role of Er3+ ions in the devitrification process of PbF2 has been investigated. Although Er3+ ions could indeed act as seeds for crystallization, as experiments suggest, molecular dynamics simulation results corroborate the experimental EXAFS observation that the devitrification does not occur at its nearest neighbor distance. (c) 2008 American Institute of Physics.

Estimativa de ocorrência de precipitação em áreas agrícolas utilizando floresta de caminhos ótimos

As condições meteorológicas são determinantes para a produção agrícola; a precipitação, em particular, pode ser citada como a mais influente por sua relação direta com o balanço hídrico. Neste sentido, modelos agrometeorológicos, os quais se baseiam nas respostas das culturas às condições meteorológicas, vêm sendo cada vez mais utilizados para a estimativa de rendimentos agrícolas. Devido às dificuldades de obtenção de dados para abastecer tais modelos, métodos de estimativa de precipitação utilizando imagens dos canais espectrais dos satélites meteorológicos têm sido empregados para esta finalidade. O presente trabalho tem por objetivo utilizar o classificador de padrões floresta de caminhos ótimos para correlacionar informações disponíveis no canal espectral infravermelho do satélite meteorológico GOES-12 com a refletividade obtida pelo radar do IPMET/UNESP localizado no município de Bauru, visando o desenvolvimento de um modelo para a detecção de ocorrência de precipitação. Nos experimentos foram comparados quatro algoritmos de classificação: redes neurais artificiais (ANN), k-vizinhos mais próximos (k-NN), máquinas de vetores de suporte (SVM) e floresta de caminhos ótimos (OPF). Este último obteve melhor resultado, tanto em eficiência quanto em precisão.