Charge-orbital ordering and phase separation in the two-orbital model for manganites: Roles of Jahn-Teller phononic and Coulombic interactions

The main properties of realistic models for manganites are studied using analytic mean-field approximations and computational numerical methods, focusing on the two-orbital model with electrons interacting through Jahn-Teller (JT) phonons and/or Coulombic repulsions. Analyzing the model including both interactions by the combination of the mean-field approximation and the exact diagonalization method, it is argued that the spin-charge-orbital structure in the insulating phase of the purely JT-phononic model with a large Hund couphng J(H) is not qualitatively changed by the inclusion of the Coulomb interactions. As an important application of the present mean-held approximation, the CE-type antiferromagnetic state, the charge-stacked structure along the z axis, and (3x(2) - r(2))/(3y(2) - r(2))-type orbital ordering are successfully reproduced based on the JT-phononic model with large JH for the half-doped manganite, in agreement with recent Monte Carlo simulation results. Topological arguments and the relevance of the Heisenberg exchange among localized t(2g) spins explains why the inclusion of the nearest-neighbor Coulomb interaction does not destroy the charge stacking structure. It is also verified that the phase-separation tendency is observed both in purely JT-phononic (large JH) and purely Coulombic models in the vicinity of the hole undoped region, as long as realistic hopping matrices are used. This highlights the qualitative similarities of both approaches and the relevance of mixed-phase tendencies in the context of manganites. In addition, the rich and complex phase diagram of the two-orbital Coulombic model in one dimension is presented. Our results provide robust evidence that Coulombic and JT-phononic approaches to manganites are not qualitatively different ways to carry out theoretical calculations, but they share a variety of common features.

Agent-based model to rural-urban migration analysis

In this paper, we analyze the rural-urban migration phenomenon as it is usually observed in economies which are in the early stages of industrialization. The analysis is conducted by means of a statistical mechanics approach which builds a computational agent-based model. Agents are placed on a lattice and the connections among them are described via an Ising-like model. Simulations on this computational model show some emergent properties that are common in developing economies, such as a transitional dynamics characterized by continuous growth of urban population, followed by the equalization of expected wages between rural and urban sectors (Harris-Todaro equilibrium condition), urban concentration and increasing of per capita income. (c) 2005 Elsevier B.V. All rights reserved.

A linear optimization approach to the combined production planning model

Two fundamental processes usually arise in the production planning of many industries. The first one consists of deciding how many final products of each type have to be produced in each period of a planning horizon, the well-known lot sizing problem. The other process consists of cutting raw materials in stock in order to produce smaller parts used in the assembly of final products, the well-studied cutting stock problem. In this paper the decision variables of these two problems are dependent of each other in order to obtain a global optimum solution. Setups that are typically present in lot sizing problems are relaxed together with integer frequencies of cutting patterns in the cutting problem. Therefore, a large scale linear optimizations problem arises, which is exactly solved by a column generated technique. It is worth noting that this new combined problem still takes the trade-off between storage costs (for final products and the parts) and trim losses (in the cutting process). We present some sets of computational tests, analyzed over three different scenarios. These results show that, by combining the problems and using an exact method, it is possible to obtain significant gains when compared to the usual industrial practice, which solve them in sequence. (C) 2010 The Franklin Institute. Published by Elsevier Ltd. All rights reserved.

Application of ARX neural networks to model the rate of penetration of petroleum wells drilling

Bit performance prediction has been a challenging problem for the petroleum industry. It is essential in cost reduction associated with well planning and drilling performance prediction, especially when rigs leasing rates tend to follow the projects-demand and barrel-price rises. A methodology to model and predict one of the drilling bit performance evaluator, the Rate of Penetration (ROP), is presented herein. As the parameters affecting the ROP are complex and their relationship not easily modeled, the application of a Neural Network is suggested. In the present work, a dynamic neural network, based on the Auto-Regressive with Extra Input Signals model, or ARX model, is used to approach the ROP modeling problem. The network was applied to a real oil offshore field data set, consisted of information from seven wells drilled with an equal-diameter bit.

The inhibition of 5-enolpyruvylshikimate-3-phosphate synthase as a model for development of novel antimicrobials

EPSP synthase (EPSPS) is an essential enzyme in the shikimate pathway, transferring the enolpyruvyl group of phosphoenolpyruvate to shikimate-3-phosphate to form 5-enolpyruvyl-3-shikimate phosphate and inorganic phosphate. This enzyme is composed of two domains, which are formed by three copies of βαβαββ-folding units; in between there are two crossover chain segments hinging the nearly topologically symmetrical domains together and allowing conformational changes necessary for substrate conversion. The reaction is ordered with shikimate-3-phosphate binding first, followed by phosphoenolpyruvate, and then by the subsequent release of phosphate and EPSP. N-[phosphomethyl]glycine (glyphosate) is the commercial inhibitor of this enzyme. Apparently, the binding of shikimate-3-phosphate is necessary for glyphosate binding, since it induces the closure of the two domains to form the active site in the interdomain cleft. However, it is somehow controversial whether binding of shikimate-3-phosphate alone is enough to induce the complete conversion to the closed state. The phosphoenolpyruvate binding site seems to be located mainly on the C-terminal domain, while the binding site of shikimate-3-phosphate is located primarily in the N-terminal domain residues. However, recent results demonstrate that the active site of the enzyme undergoes structural changes upon inhibitor binding on a scale that cannot be predicted by conventional computational methods. Studies of molecular docking based on the interaction of known EPSPS structures with (R)- phosphonate TI analogue reveal that more experimental data on the structure and dynamics of various EPSPS-ligand complexes are needed to more effectively apply structure-based drug design of this enzyme in the future. © 2007 Bentham Science Publishers Ltd.

A genetic neuro-model reference adaptive controller for petroleum wells drilling operations

Motivated by rising drilling operation costs, the oil industry has shown a trend towards real-time measurements and control. In this scenario, drilling control becomes a challenging problem for the industry, especially due to the difficulty associated to parameters modeling. One of the drill-bit performance evaluators, the Rate of Penetration (ROP), has been used in the literature as a drilling control parameter. However, the relationships between the operational variables affecting the ROP are complex and not easily modeled. This work presents a neuro-genetic adaptive controller to treat this problem. It is based on the Auto-Regressive with Extra Input Signals model, or ARX model, to accomplish the system identification and on a Genetic Algorithm (GA) to provide a robust control for the ROP. Results of simulations run over a real offshore oil field data, consisted of seven wells drilled with equal diameter bits, are provided. © 2006 IEEE.

Planning accelerated life tests under Exponentiated-Weibull-Arrhenius model

Purpose - The purpose of this paper is to present designs for an accelerated life test (ALT). Design/methodology/approach - Bayesian methods and simulation Monte Carlo Markov Chain (MCMC) methods were used. Findings - In the paper a Bayesian method based on MCMC for ALT under EW distribution (for life time) and Arrhenius models (relating the stress variable and parameters) was proposed. The paper can conclude that it is a reasonable alternative to the classical statistical methods since the implementation of the proposed method is simple, not requiring advanced computational understanding and inferences on the parameters can be made easily. By the predictive density of a future observation, a procedure was developed to plan ALT and also to verify if the conformance fraction of the manufactured process reaches some desired level of quality. This procedure is useful for statistical process control in many industrial applications. Research limitations/implications - The results may be applied in a semiconductor manufacturer. Originality/value - The Exponentiated-Weibull-Arrhenius model has never before been used to plan an ALT. © Emerald Group Publishing Limited.

Combined use of modeling techniques for the development of the conceptual model in simulation projects

The objective of this paper is to utilize the SIPOC, flowchart and IDEF0 modeling techniques combined to elaborate the conceptual model of a simulation project. It is intended to identify the contribution of these techniques in the elaboration of the computational model. To illustrate such application, a practical case of a high-end technology enterprise is presented. The paper concludes that the proposed approach eases the elaboration of the computational model. © 2008 IEEE.

Universal conductance for the Anderson model

We discuss the thermal dependence of the zero-bias electrical conductance for a quantum dot embedded in a quantum wire, or side-coupled to it. In the Kondo regime, the temperature-dependent conductances map linearly onto the conductance for the symmetric Anderson Hamiltonian. The mapping fits accurately numerical renormalization-group results for the conductance in each geometry. In the side-coupled geometry, the conductance is markedly affected by a gate potential applied to the wire; in the embedded geometry, it is not. © 2010 IOP Publishing Ltd.

What affective neuroscience means for science of consciousness

The field of affective neuroscience has emerged from the efforts of Jaak Panksepp in the 1990s and reinforced by the work of, among others, Joseph LeDoux in the 2000s. It is based on the ideas that affective processes are supported by brain structures that appeared earlier in the phylogenetic scale (as the periaqueductal gray area), they run in parallel with cognitive processes, and can influence behaviour independently of cognitive judgements. This kind of approach contrasts with the hegemonic concept of conscious processing in cognitive neurosciences, which is based on the identification of brain circuits responsible for the processing of (cognitive) representations. Within cognitive neurosciences, the frontal lobes are assigned the role of coordinators in maintaining affective states and their emotional expressions under cognitive control. An intermediary view is the Damasio-Bechara Somatic Marker model, which puts cognition under partial somatic-affective control. We present here our efforts to make a synthesis of these views, by proposing the existence of two interacting brain circuits; the first one in charge of cognitive processes and the second mediating feelings about cognitive contents. The coupling of the two circuits promotes an endogenous feedback that supports conscious processes. Within this framework, we present the defence that detailed study of both affective and cognitive processes, their interactions, as well of their respective brain networks, is necessary for a science of consciousness.© MSM 2013.

A model for analysing data portal performance: The biodiversity case

Currently, many museums, botanic gardens and herbariums keep data of biological collections and using computational tools researchers digitalize and provide access to their data using data portals. The replication of databases in portals can be accomplished through the use of protocols and data schema. However, the implementation of this solution demands a large amount of time, concerning both the transfer of fragments of data and processing data within the portal. With the growth of data digitalization in institutions, this scenario tends to be increasingly exacerbated, making it hard to maintain the records updated on the portals. As an original contribution, this research proposes analysing the data replication process to evaluate the performance of portals. The Inter-American Biodiversity Information Network (IABIN) biodiversity data portal of pollinators was used as a study case, which supports both situations: conventional data replication of records of specimen occurrences and interactions between them. With the results of this research, it is possible to simulate a situation before its implementation, thus predicting the performance of replication operations. Additionally, these results may contribute to future improvements to this process, in order to decrease the time required to make the data available in portals. © Rinton Press.

Using Universal Line Model (ULM) for Representing Electromagnetic Transients in Three-Phase Transmission Lines

The second-order differential equations that describe the polyphase transmission line are difficult to solve due to the mutual coupling among them and the fact that the parameters are distributed along their length. A method for the analysis of polyphase systems is the technique that decouples their phases. Thus, a system that has n phases coupled can be represented by n decoupled single-phase systems which are mathematically identical to the original system. Once obtained the n-phase circuit, it's possible to calculate the voltages and currents at any point on the line using computational methods. The Universal Line Model (ULM) transforms the differential equations in the time domain to algebraic equations in the frequency domain, solve them and obtain the solution in the frequency domain using the inverse Laplace transform. This work will analyze the method of modal decomposition in a three-phase transmission line for the evaluation of voltages and currents of the line during the energizing process.

Determining spatial resolution in spatial load forecasting using a grid-based model

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Ineraction Model Between HRSV G-Protein and Flavonoids

Background: Acute respiratory infections (ARI) are the leading cause of infant mortality in the world, and human respiratory syncytial virus (HRSV) is one of the main agents of ARI. One of the key targets of the adaptive host immune response is the RSV G-protein, which is responsible for attachment to the host cell. There is evidence that compounds such as flavonoids can inhibit viral infection in vitro. With this in mind, the main purpose of this study was to determine, using computational tools, the potential sites for interactions between G-protein and flavonoids. Results: Our study allowed the recognition of an hRSV G-protein model, as well as a model of the interaction with flavonoids. These models were composed, mainly, of -helix and random coil proteins. The docking process showed that molecular interactions are likely to occur. The flavonoid kaempferol-3-O-α-L-arabinopyranosil-(2 → 1)-α-L-apiofuranoside-7-O-α-L-rhamnopyranoside was selected as a candidate inhibitor. The main forces of the interaction were hydrophobic, hydrogen and electrostatic. Conclusions: The model of G-protein is consistent with literature expectations, since it was mostly composed of random coils (highly glycosylated sites) and -helices (lipid regions), which are common in transmembrane proteins. The docking analysis showed that flavonoids interact with G-protein in an important ectodomain region, addressing experimental studies to these sites. The determination of the G-protein structure is of great importance to elucidate the mechanism of viral infectivity, and the results obtained in this study will allow us to propose mechanisms of cellular recognition and to coordinate further experimental studies in order to discover effective inhibitors of attachment proteins.

Incorporating priorities for waiting customers in the hypercube queuing model with application to an emergency medical service system in Brazil

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)