Interações magnéticas e elétricas em GaMnAs

In this paper, we will address together the magnetic and electrical properties of a particular semiconductor, the GaMnAs. The treatment will be done analytically in the first part of the work, according to the computational method for simulation of physical systems through the implementation of the expressions obtained in the first part. All study of magnetic contribution will be made using an interaction Kondo type, using an approach by Green functions. The electrical part, which consists of the Coulomb interactions between carriers and Mn ions, will be treated within the approach of multiple scattering. The implementation of the proposed method will calculate the Green functions converged as multiple scattering solution and use them as a starting point for the calculation of the effective magnetic interactions between Mn ions mediated charge carriers. The concentration parameters were varied for Mn ions and carriers as well. The combination of these two parameters can lead to insulating, metal samples with carriers in Fermi level to low or high mobility. As a result a correlation between the obtained carrier mobility and the strength of magnetic interaction. The greater mobility, the greater the intensity of the interaction.

A Bayesian Dirichlet-Multinomial Test for Cross-Group Differences

Testing for differences within data sets is an important issue across various applications. Our work is primarily motivated by the analysis of microbiomial composition, which has been increasingly relevant and important with the rise of DNA sequencing. We first review classical frequentist tests that are commonly used in tackling such problems. We then propose a Bayesian Dirichlet-multinomial framework for modeling the metagenomic data and for testing underlying differences between the samples. A parametric Dirichlet-multinomial model uses an intuitive hierarchical structure that allows for flexibility in characterizing both the within-group variation and the cross-group difference and provides very interpretable parameters. A computational method for evaluating the marginal likelihoods under the null and alternative hypotheses is also given. Through simulations, we show that our Bayesian model performs competitively against frequentist counterparts. We illustrate the method through analyzing metagenomic applications using the Human Microbiome Project data.

Path Optimization in Free Energy Calculations

Free energy calculations are a computational method for determining thermodynamic quantities, such as free energies of binding, via simulation.

Currently, due to computational and algorithmic limitations, free energy calculations are limited in scope.

In this work, we propose two methods for improving the efficiency of free energy calculations.

First, we expand the state space of alchemical intermediates, and show that this expansion enables us to calculate free energies along lower variance paths.

We use Q-learning, a reinforcement learning technique, to discover and optimize paths at low computational cost.

Second, we reduce the cost of sampling along a given path by using sequential Monte Carlo samplers.

We develop a new free energy estimator, pCrooks (pairwise Crooks), a variant on the Crooks fluctuation theorem (CFT), which enables decomposition of the variance of the free energy estimate for discrete paths, while retaining beneficial characteristics of CFT.

Combining these two advancements, we show that for some test models, optimal expanded-space paths have a nearly 80% reduction in variance relative to the standard path.

Additionally, our free energy estimator converges at a more consistent rate and on average 1.8 times faster when we enable path searching, even when the cost of path discovery and refinement is considered.

Développement d'une méthode de prédiction de l'orientation et de l'insertion des protéines dans une membrane modèle

Les protéines membranaires intégrales jouent un rôle indispensable dans la survie des cellules et 20 à 30% des cadres de lectures ouverts codent pour cette classe de protéines. La majorité des protéines membranaires se trouvant sur la Protein Data Bank n’ont pas une orientation et une insertion connue. L’orientation, l’insertion et la conformation que les protéines membranaires ont lorsqu’elles interagissent avec une bicouche lipidique sont importantes pour la compréhension de leur fonction, mais ce sont des caractéristiques difficiles à obtenir par des méthodes expérimentales. Des méthodes computationnelles peuvent réduire le temps et le coût de l’identification des caractéristiques des protéines membranaires. Dans le cadre de ce projet de maîtrise, nous proposons une nouvelle méthode computationnelle qui prédit l’orientation et l’insertion d’une protéine dans une membrane. La méthode est basée sur les potentiels de force moyenne de l’insertion membranaire des chaînes latérales des acides aminés dans une membrane modèle composèe de dioléoylphosphatidylcholine.

Blade-wake interactions in cross-flow turbines

This paper presents analytical bounds for blade–wake interaction phenomenona occurring in rotating cross-flow turbines for wind and tidal energy generation (e.g. H rotors, Darrieus or vertical axis). Limiting cases are derived for one bladed turbines and extended to the more common three bladed configuration. Additionally, we present a classification of the blade–wake type of interactions in terms of limiting tip speed ratios. These bounds are validated using a high order h=p Discontinuous Galerkin solver with sliding meshes. This computational method enables highly accurate flow solutions and shows that the analytical bounds correspond to limiting blade-wake interactions in fully resolved flow simulations

Application of fuzzy logic for the evaluation of livestock slaughtering

A lógica fuzzy admite infinitos valores lógicos intermediários entre o falso e o verdadeiro. Com esse princípio, foi elaborado neste trabalho um sistema baseado em regras fuzzy, que indicam o índice de massa corporal de animais ruminantes com objetivo de obter o melhor momento para o abate. O sistema fuzzy desenvolvido teve como entradas as variáveis massa e altura, e a saída um novo índice de massa corporal, denominado Índice de Massa Corporal Fuzzy (IMC Fuzzy), que poderá servir como um sistema de detecção do momento de abate de bovinos, comparando-os entre si através das variáveis linguísticas )Muito BaixaM, ,BaixaB, ,MédiaM, ,AltaA e Muito AltaM. Para a demonstração e aplicação da utilização deste sistema fuzzy, foi feita uma análise de 147 vacas da raça Nelore, determinando os valores do IMC Fuzzy para cada animal e indicando a situação de massa corpórea de todo o rebanho. A validação realizada do sistema foi baseado em uma análise estatística, utilizando o coeficiente de correlação de Pearson 0,923, representando alta correlação positiva e indicando que o método proposto está adequado. Desta forma, o presente método possibilita a avaliação do rebanho, comparando cada animal do rebanho com seus pares do grupo, fornecendo desta forma um método quantitativo de tomada de decisão para o pecuarista. Também é possível concluir que o presente trabalho estabeleceu um método computacional baseado na lógica fuzzy capaz de imitar parte do raciocínio humano e interpretar o índice de massa corporal de qualquer tipo de espécie bovina e em qualquer região do País.

Desenvolvimento de um sistema Inteligente para a análise de cartas dinamométricas no método de elevação por bombeio mecânico

The artificial lifting of oil is needed when the pressure of the reservoir is not high enough so that the fluid contained in it can reach the surface spontaneously. Thus the increase in energy supplies artificial or additional fluid integral to the well to come to the surface. The rod pump is the artificial lift method most used in the world and the dynamometer card (surface and down-hole) is the best tool for the analysis of a well equipped with such method. A computational method using Artificial Neural Networks MLP was and developed using pre-established patterns, based on its geometry, the downhole card are used for training the network and then the network provides the knowledge for classification of new cards, allows the fails diagnose in the system and operation conditions of the lifting system. These routines could be integrated to a supervisory system that collects the cards to be analyzed

Leakage Detection And Localization Method Based On A Hybrid Inverse/Direct Modelling Approach Suitable For Handling Multiple-Leak Scenarios

When an accurate hydraulic network model is available, direct modeling techniques are very straightforward and reliable for on-line leakage detection and localization applied to large class of water distribution networks. In general, this type of techniques based on analytical models can be seen as an application of the well-known fault detection and isolation theory for complex industrial systems. Nonetheless, the assumption of single leak scenarios is usually made considering a certain leak size pattern which may not hold in real applications. Upgrading a leak detection and localization method based on a direct modeling approach to handle multiple-leak scenarios can be, on one hand, quite straightforward but, on the other hand, highly computational demanding for large class of water distribution networks given the huge number of potential water loss hotspots. This paper presents a leakage detection and localization method suitable for multiple-leak scenarios and large class of water distribution networks. This method can be seen as an upgrade of the above mentioned method based on a direct modeling approach in which a global search method based on genetic algorithms has been integrated in order to estimate those network water loss hotspots and the size of the leaks. This is an inverse / direct modeling method which tries to take benefit from both approaches: on one hand, the exploration capability of genetic algorithms to estimate network water loss hotspots and the size of the leaks and on the other hand, the straightforwardness and reliability offered by the availability of an accurate hydraulic model to assess those close network areas around the estimated hotspots. The application of the resulting method in a DMA of the Barcelona water distribution network is provided and discussed. The obtained results show that leakage detection and localization under multiple-leak scenarios may be performed efficiently following an easy procedure.

A method of fundamental solutions for the one-dimensional inverse Stefan problem

We investigate an application of the method of fundamental solutions (MFS) to the one-dimensional inverse Stefan problem for the heat equation by extending the MFS proposed in [5] for the one-dimensional direct Stefan problem. The sources are placed outside the space domain of interest and in the time interval (-T, T). Theoretical properties of the method, as well as numerical investigations, are included, showing that accurate and stable results can be obtained efficiently with small computational cost.

Numerical approximation of the one-dimensional inverse Cauchy–Stefan problem using a method of fundamental solutions

We investigate an application of the method of fundamental solutions (MFS) to the one-dimensional parabolic inverse Cauchy–Stefan problem, where boundary data and the initial condition are to be determined from the Cauchy data prescribed on a given moving interface. In [B.T. Johansson, D. Lesnic, and T. Reeve, A method of fundamental solutions for the one-dimensional inverse Stefan Problem, Appl. Math Model. 35 (2011), pp. 4367–4378], the inverse Stefan problem was considered, where only the boundary data is to be reconstructed on the fixed boundary. We extend the MFS proposed in Johansson et al. (2011) and show that the initial condition can also be simultaneously recovered, i.e. the MFS is appropriate for the inverse Cauchy-Stefan problem. Theoretical properties of the method, as well as numerical investigations, are included, showing that accurate results can be efficiently obtained with small computational cost.

A Modified inverse integer Cholesky decorrelation method and the performance on ambiguity resolution

One of the research focuses in the integer least squares problem is the decorrelation technique to reduce the number of integer parameter search candidates and improve the efficiency of the integer parameter search method. It remains as a challenging issue for determining carrier phase ambiguities and plays a critical role in the future of GNSS high precise positioning area. Currently, there are three main decorrelation techniques being employed: the integer Gaussian decorrelation, the Lenstra–Lenstra–Lovász (LLL) algorithm and the inverse integer Cholesky decorrelation (IICD) method. Although the performance of these three state-of-the-art methods have been proved and demonstrated, there is still a potential for further improvements. To measure the performance of decorrelation techniques, the condition number is usually used as the criterion. Additionally, the number of grid points in the search space can be directly utilized as a performance measure as it denotes the size of search space. However, a smaller initial volume of the search ellipsoid does not always represent a smaller number of candidates. This research has proposed a modified inverse integer Cholesky decorrelation (MIICD) method which improves the decorrelation performance over the other three techniques. The decorrelation performance of these methods was evaluated based on the condition number of the decorrelation matrix, the number of search candidates and the initial volume of search space. Additionally, the success rate of decorrelated ambiguities was calculated for all different methods to investigate the performance of ambiguity validation. The performance of different decorrelation methods was tested and compared using both simulation and real data. The simulation experiment scenarios employ the isotropic probabilistic model using a predetermined eigenvalue and without any geometry or weighting system constraints. MIICD method outperformed other three methods with conditioning improvements over LAMBDA method by 78.33% and 81.67% without and with eigenvalue constraint respectively. The real data experiment scenarios involve both the single constellation system case and dual constellations system case. Experimental results demonstrate that by comparing with LAMBDA, MIICD method can significantly improve the efficiency of reducing the condition number by 78.65% and 97.78% in the case of single constellation and dual constellations respectively. It also shows improvements in the number of search candidate points by 98.92% and 100% in single constellation case and dual constellations case.

Advanced Computational Intelligence System for inverse aeronautical design optimisation

Abstract—Computational Intelligence Systems (CIS) is one of advanced softwares. CIS has been important position for solving single-objective / reverse / inverse and multi-objective design problems in engineering. The paper hybridise a CIS for optimisation with the concept of Nash-Equilibrium as an optimisation pre-conditioner to accelerate the optimisation process. The hybridised CIS (Hybrid Intelligence System) coupled to the Finite Element Analysis (FEA) tool and one type of Computer Aided Design(CAD) system; GiD is applied to solve an inverse engineering design problem; reconstruction of High Lift Systems (HLS). Numerical results obtained by the hybridised CIS are compared to the results obtained by the original CIS. The benefits of using the concept of Nash-Equilibrium are clearly demonstrated in terms of solution accuracy and optimisation efficiency.

Understanding the relationship between interfragmentary movement and callus growth in fracture healing: A novel computational approach

Introduction & Aims Optimising fracture treatments requires a sound understanding of relationships between stability, callus development and healing outcomes. This has been the goal of computational modelling, but discrepancies remain between simulations and experimental results. We compared healing patterns vs fixation stiffness between a novel computational callus growth model and corresponding experimental data. Hypothesis We hypothesised that callus growth is stimulated by diffusible signals, whose production is in turn regulated by mechanical conditions at the fracture site. We proposed that introducing this scheme into computational models would better replicate the observed tissue patterns and the inverse relationship between callus size and fixation stiffness. Method Finite element models of bone healing under stiff and flexible fixation were constructed, based on the parameters of a parallel rat femoral osteotomy study. An iterative procedure was implemented, to simulate the development of callus and its mechanical regulation. Tissue changes were regulated according to published mechano-biological criteria. Predictions of healing patterns were compared between standard models, with a pre-defined domain for callus development, and a novel approach, in which periosteal callus growth is driven by a diffusible signal. Production of this signal was driven by local mechanical conditions. Finally, each model’s predictions were compared to the corresponding histological data. Results Models in which healing progressed within a prescribed callus domain predicted that greater interfragmentary movements would displace early periosteal bone formation further from the fracture. This results from artificially large distortional strains predicted near the fracture edge. While experiments showed increased hard callus size under flexible fixation, this was not reflected in the standard models. Allowing the callus to grow from a thin soft tissue layer, in response to a mechanically stimulated diffusible signal, results in a callus shape and tissue distribution closer to those observed histologically. Importantly, the callus volume increased with increasing interfragmentary movement. Conclusions A novel method to incorporate callus growth into computational models of fracture healing allowed us to successfully capture the relationship between callus size and fixation stability observed in our rat experiments. This approach expands our toolkit for understanding the influence of different fixation strategies on healing outcomes.

An integer arithmetic method to compute generalized matrix inverse and solve linear equations exactly

An algorithm that uses integer arithmetic is suggested. It transforms anm ×n matrix to a diagonal form (of the structure of Smith Normal Form). Then it computes a reflexive generalized inverse of the matrix exactly and hence solves a system of linear equations error-free.