On the accuracy of two-fluid model predictions for a particular gas-solid riser flow

Literature presents a huge number of different simulations of gas-solid flows in risers applying two-fluid modeling. In spite of that, the related quantitative accuracy issue remains mostly untouched. This state of affairs seems to be mainly a consequence of modeling shortcomings, notably regarding the lack of realistic closures. In this article predictions from a two-fluid model are compared to other published two-fluid model predictions applying the same Closures, and to experimental data. A particular matter of concern is whether the predictions are generated or not inside the statistical steady state regime that characterizes the riser flows. The present simulation was performed inside the statistical steady state regime. Time-averaged results are presented for different time-averaging intervals of 5, 10, 15 and 20 s inside the statistical steady state regime. The independence of the averaged results regarding the time-averaging interval is addressed and the results averaged over the intervals of 10 and 20 s are compared to both experiment and other two-fluid predictions. It is concluded that the two-fluid model used is still very crude, and cannot provide quantitative accurate results, at least for the particular case that was considered. (C) 2009 Elsevier Inc. All rights reserved.

Parameterization and Evaluation of Predictions of DSSAT/CANEGRO for Brazilian Sugarcane

The DSSAT/CANEGRO model was parameterized and its predictions evaluated using data from five sugarcane (Sacchetrum spp.) experiments conducted in southern Brazil. The data used are from two of the most important Brazilian cultivars. Some parameters whose values were either directly measured or considered to be well known were not adjusted. Ten of the 20 parameters were optimized using a Generalized Likelihood Uncertainty Estimation (GLUE) algorithm using the leave-one-out cross-validation technique. Model predictions were evaluated using measured data of leaf area index (LA!), stalk and aerial dry mass, sucrose content, and soil water content, using bias, root mean squared error (RMSE), modeling efficiency (Eff), correlation coefficient, and agreement index. The Decision Support System for Agrotechnology Transfer (DSSAT)/CANEGRO model simulated the sugarcane crop in southern Brazil well, using the parameterization reported here. The soil water content predictions were better for rainfed (mean RMSE = 0.122mm) than for irrigated treatment (mean RMSE = 0.214mm). Predictions were best for aerial dry mass (Eff = 0.850), followed by stalk dry mass (Eff = 0.765) and then sucrose mass (Eff = 0.170). Number of green leaves showed the worst fit (Eff = -2.300). The cross-validation technique permits using multiple datasets that would have limited use if used independently because of the heterogeneity of measures and measurement strategies.

Molecular dynamics, density functional, ADMET predictions, virtual screening, and molecular interaction field studies for identification and evaluation of novel potential CDK2 inhibitors in cancer therapy

In this work, we have used molecular dynamics, density functional theory, virtual screening, ADMET predictions, and molecular interaction field studies to design and propose eight novel potential inhibitors of CDK2. The eight molecules proposed showed interesting structural characteristics that are required for inhibiting the CDK2 activity and show potential as drug candidates for the treatment of cancer. The parameters related to the Rule of Five were calculated, and only one of the molecules violated more than one parameter. One of the proposals and one of the drug-like compounds selected by virtual screening indicated to be promising candidates for CDK2-based cancer therapy.

Computer-aided drug design and ADMET predictions for identification and evaluation of novel potential farnesyltransferase inhibitors in cancer therapy

We have used various computational methodologies including molecular dynamics, density functional theory, virtual screening, ADMET predictions and molecular interaction field studies to design and analyze four novel potential inhibitors of farnesyltransferase (FTase). Evaluation of two proposals regarding their drug potential as well as lead compounds have indicated them as novel promising FTase inhibitors, with theoretically interesting pharmacotherapeutic profiles, when Compared to the very active and most cited FTase inhibitors that have activity data reported, which are launched drugs or compounds in clinical tests. One of our two proposals appears to be a more promising drug candidate and FTase inhibitor, but both derivative molecules indicate potentially very good pharmacotherapeutic profiles in comparison with Tipifarnib and Lonafarnib, two reference pharmaceuticals. Two other proposals have been selected with virtual screening approaches and investigated by LIS, which suggest novel and alternatives scaffolds to design future potential FTase inhibitors. Such compounds can be explored as promising molecules to initiate a research protocol in order to discover novel anticancer drug candidates targeting farnesyltransferase, in the fight against cancer. (C) 2009 Elsevier Inc. All rights reserved.

Molecular dynamics, flexible docking, virtual screening, ADMET predictions, and molecular interaction field studies to design novel potential MAO-B inhibitors

Monoamine oxidase is a flavoenzyme bound to the mitochondrial outer membranes of the cells, which is responsible for the oxidative deamination of neurotransmitter and dietary amines. It has two distinct isozymic forms, designated MAO-A and MAO-B, each displaying different substrate and inhibitor specificities. They are the well-known targets for antidepressant, Parkinson`s disease, and neuroprotective drugs. Elucidation of the x-ray crystallographic structure of MAO-B has opened the way for the molecular modeling studies. In this work we have used molecular modeling, density functional theory with correlation, virtual screening, flexible docking, molecular dynamics, ADMET predictions, and molecular interaction field studies in order to design new molecules with potential higher selectivity and enzymatic inhibitory activity over MAO-B.

Predictions from an anisotropic inflationary era

This paper investigates the predictions of an inflationary phase starting from a homogeneous and anisotropic universe of the Bianchi I type. After discussing the evolution of the background spacetime, focusing on the number of e-folds and the isotropization, we solve the perturbation equations and predict the power spectra of the curvature perturbations and gravity waves at the end of inflation. The main features of the early anisotropic phase is (1) a dependence of the spectra on the direction of the modes, (2) a coupling between curvature perturbations and gravity waves and (3) the fact that the two gravity wave polarizations do not share the same spectrum on large scales. All these effects are significant only on large scales and die out on small scales where isotropy is recovered. They depend on a characteristic scale that can, but a priori must not, be tuned to some observable scale. To fix the initial conditions, we propose a procedure that generalizes the one standardly used in inflation but that takes into account the fact that the WKB regime is violated at early times when the shear dominates. We stress that there exist modes that do not satisfy the WKB condition during the shear-dominated regime and for which the amplitude at the end of inflation depends on unknown initial conditions. On such scales, inflation loses its predictability. This study paves the way for the determination of the cosmological signature of a primordial shear, whatever the Bianchi I spacetime. It thus stresses the importance of the WKB regime to draw inflationary predictions and demonstrates that, when the number of e-folds is large enough, the predictions converge toward those of inflation in a Friedmann-Lemaitre spacetime but that they are less robust in the case of an inflationary era with a small number of e-folds.

Respostas fisiológicas de plantas amazônicas de regiões alagadas às mudanças climáticas globais

Conforme previsões do último relatório do IPCC (Intergovernmental Panel of Climatic Change) em 2007, até meados deste século haverá um aumento na concentração de CO2 na atmosfera podendo chegar a 720 μmol mol-1. Consequentemente haverá uma elevação da temperatura de até +3 °C, o que ocorrerá em conjunto com mudanças no padrão de precipitação. O mesmo relatório sugere que isto poderá acarretar uma substituição gradual da floresta tropical por vegetação similar a uma savana na parte oriental da Amazônia, porém nada é conclusivo. Diante dessas possibilidades, pergunta-se - Como as espécies de árvores que compõem as regiões de alagamento da Amazônia irão responder às alterações climáticas por vir? Apesar dessas previsões serem pessimistas, o alagamento ainda ocorrerá por vários anos na Amazônia e é de grande importância compreender os efeitos do alagamento sobre as respostas fisiológicas das plantas num contexto das mudanças climáticas. Os principais efeitos sobre a sinalização metabólica e hormonal durante o alagamento são revisados e os possíveis efeitos que as mudanças climáticas poderão ter sobre as plantas amazônicas são discutidos. As informações existentes sugerem que sob alagamento, as plantas tendem a mobilizar reservas para suprir a demanda de carbono necessário para a manutenção do metabolismo sob o estresse da falta de oxigênio. Até certo limite, com o aumento da concentração de CO2, as plantas tendem a fazer mais fotossíntese e a produzir mais biomassa, que poderão aumentar ainda mais com um acréscimo de temperatura de até 3 °C. Alternativamente, com o alagamento, há uma diminuição geral do potencial de crescimento e é possível que quando em condições de CO2 e temperatura elevados os efeitos positivo e negativo se somem. Com isso, as respostas fisiológicas poderão ser amenizadas ou, ainda, promover maior crescimento para a maioria das espécies de regiões alagáveis até o meio do século. Porém, quando a temperatura e o CO2 atingirem valores acima dos ótimos para a maioria das plantas, estas possivelmente diminuirão a atividade fisiológica.

Modelos de volatilidade estocástica em séries financeiras: uma aplicação para o IBOVESPA

Neste artigo apresentamos uma análise Bayesiana para o modelo de volatilidade estocástica (SV) e uma forma generalizada deste, cujo objetivo é estimar a volatilidade de séries temporais financeiras. Considerando alguns casos especiais dos modelos SV usamos algoritmos de Monte Carlo em Cadeias de Markov e o software WinBugs para obter sumários a posteriori para as diferentes formas de modelos SV. Introduzimos algumas técnicas Bayesianas de discriminação para a escolha do melhor modelo a ser usado para estimar as volatilidades e fazer previsões de séries financeiras. Um exemplo empírico de aplicação da metodologia é introduzido com a série financeira do IBOVESPA.

Atividade óptica de um meio dielétrico diluído: Pasteur e as simetrias moleculares

Em 1848 Pasteur conjeturou que a rotação do plano de polarização da luz em um meio diluído é gerada pelas propriedades de simetria das moléculas do meio no qual a luz se propaga. O objetivo do nosso artigo é de mostrar que Pasteur estava correto usando conhecimentos de eletromagnetismo e mecânica quântica de um curso de graduação em física. Faremos um breve retrospecto das ideias básicas da teoria eletromagnética necessárias para o estudo da atividade óptica. A seguir, usando a teoria de perturbações em mecânica quântica e levando em conta as simetrias das moléculas calcularemos a atividade óptica do meio. Mostraremos que as previsões teóricas, que estão plenamente de acordo com os resultados experimentais, comprovam a hipótese de Pasteur.

The Effect of Spatial Scale on Predicting Time Series: A Study on Epidemiological System Identification

A susceptible-infective-recovered (SIR) epidemiological model based on probabilistic cellular automaton (PCA) is employed for simulating the temporal evolution of the registered cases of chickenpox in Arizona, USA, between 1994 and 2004. At each time step, every individual is in one of the states S, I, or R. The parameters of this model are the probabilities of each individual (each cell forming the PCA lattice ) passing from a state to another state. Here, the values of these probabilities are identified by using a genetic algorithm. If nonrealistic values are allowed to the parameters, the predictions present better agreement with the historical series than if they are forced to present realistic values. A discussion about how the size of the PCA lattice affects the quality of the model predictions is presented. Copyright (C) 2009 L. H. A. Monteiro et al.

Assessing influence in survival data with a cure fraction and covariates

Diagnostic methods have been an important tool in regression analysis to detect anomalies, such as departures from error assumptions and the presence of outliers and influential observations with the fitted models. Assuming censored data, we considered a classical analysis and Bayesian analysis assuming no informative priors for the parameters of the model with a cure fraction. A Bayesian approach was considered by using Markov Chain Monte Carlo Methods with Metropolis-Hasting algorithms steps to obtain the posterior summaries of interest. Some influence methods, such as the local influence, total local influence of an individual, local influence on predictions and generalized leverage were derived, analyzed and discussed in survival data with a cure fraction and covariates. The relevance of the approach was illustrated with a real data set, where it is shown that, by removing the most influential observations, the decision about which model best fits the data is changed.

Longitudinal double-spin asymmetry for inclusive jet production in (p)over-right-arrow + (p)over-right-arrow collisions at root s=200 GeV

We report a new STAR measurement of the longitudinal double-spin asymmetry A(LL) for inclusive jet production at midrapidity in polarized p+p collisions at a center-of-mass energy of root s = 200 GeV. The data, which cover jet transverse momenta 5 < p(T) < 30 GeV/c, are substantially more precise than previous measurements. They provide significant new constraints on the gluon spin contribution to the nucleon spin through the comparison to predictions derived from one global fit to polarized deep-inelastic scattering measurements. They provide significant new constraints on the gluon spin contribution to the nucleon spin through the comparison to predictions derived from one global fit to polarized deep-inelastic scattering measurements.

rho(0) photoproduction in ultraperipheral relativistic heavy ion collisions at root s(NN)=200 GeV

Photoproduction reactions occur when the electromagnetic field of a relativistic heavy ion interacts with another heavy ion. The STAR Collaboration presents a measurement of rho(0) and direct pi(+)pi(-) photoproduction in ultraperipheral relativistic heavy ion collisions at root s(NN) = 200 GeV. We observe both exclusive photoproduction and photoproduction accompanied by mutual Coulomb excitation. We find a coherent cross section of sigma(AuAu -> Au*Au*rho(0)) = 530 +/- 19(stat.) +/- 57(syst.) mb, in accord with theoretical calculations based on a Glauber approach, but considerably below the predictions of a color dipole model. The rho 0 transverse momentum spectrum (p(T)(2)) is fit by a double exponential curve including both coherent and incoherent coupling to the target nucleus; we find sigma(inc)/sigma(coh) = 0.29 +/- 0.03 (stat.) +/- 0.08 (syst.). The ratio of direct pi(+)pi(-) to rho(0) production is comparable to that observed in gamma(p) collisions at HERA and appears to be independent of photon energy. Finally, the measured rho(0) spin helicity matrix elements agree within errors with the expected s-channel helicity conservation.

Newtonian perturbations on models with matter creation

Creation of cold dark matter (CCDM) can macroscopically be described by a negative pressure, and, therefore, the mechanism is capable to accelerate the Universe, without the need of an additional dark energy component. In this framework, we discuss the evolution of perturbations by considering a Neo-Newtonian approach where, unlike in the standard Newtonian cosmology, the fluid pressure is taken into account even in the homogeneous and isotropic background equations (Lima, Zanchin, and Brandenberger, MNRAS 291, L1, 1997). The evolution of the density contrast is calculated in the linear approximation and compared to the one predicted by the Lambda CDM model. The difference between the CCDM and Lambda CDM predictions at the perturbative level is quantified by using three different statistical methods, namely: a simple chi(2)-analysis in the relevant space parameter, a Bayesian statistical inference, and, finally, a Kolmogorov-Smirnov test. We find that under certain circumstances, the CCDM scenario analyzed here predicts an overall dynamics (including Hubble flow and matter fluctuation field) which fully recovers that of the traditional cosmic concordance model. Our basic conclusion is that such a reduction of the dark sector provides a viable alternative description to the accelerating Lambda CDM cosmology.

Fossil groups in the Millennium Simulation Evolution of the brightest galaxies

Aims. We create a catalogue of simulated fossil groups and study their properties, in particular the merging histories of their first-ranked galaxies. We compare the simulated fossil group properties with those of both simulated non-fossil and observed fossil groups. Methods. Using simulations and a mock galaxy catalogue, we searched for massive (>5 x 10(13) h(-1) M-circle dot) fossil groups in the Millennium Simulation Galaxy Catalogue. In addition, we attempted to identify observed fossil groups in the Sloan Digital Sky Survey Data Release 6 using identical selection criteria. Results. Our predictions on the basis of the simulation data are: (a) fossil groups comprise about 5.5% of the total population of groups/clusters with masses larger than 5 x 10(13) h(-1) M-circle dot. This fraction is consistent with the fraction of fossil groups identified in the SDSS, after all observational biases have been taken into account; (b) about 88% of the dominant central objects in fossil groups are elliptical galaxies that have a median R-band absolute magnitude of similar to-23.5-5 log h, which is typical of the observed fossil groups known in the literature; (c) first-ranked galaxies of systems with M > 5 x 10(13) h(-1) M-circle dot, regardless of whether they are either fossil or non-fossil, are mainly formed by gas-poor mergers; (d) although fossil groups, in general, assembled most of their virial masses at higher redshifts in comparison with non-fossil groups, first-ranked galaxies in fossil groups merged later, i.e. at lower redshifts, compared with their non-fossil-group counterparts. Conclusions. We therefore expect to observe a number of luminous galaxies in the centres of fossil groups that show signs of a recent major merger.