Relativistic Dirac-Fock-Slater program to calculate potential-energy curves for diatomic molecules

A LCAO-MO (linear combination of atomic orbitals - molecular orbitals) relativistic Dirac-Fock-Slater program is presented, which allows one to calculate accurate total energies for diatomic molecules. Numerical atomic Dirac-Fock-Slater wave functions are used as basis functions. All integrations as well as the solution of the Poisson equation are done fully numerical, with a relative accuracy of 10{^-5} - 10{^-6}. The details of the method as well as first results are presented here.

The application of Prony’s method to time-domain waveform data modeling in the presence of noise

In this paper,the Prony's method is applied to the time-domain waveform data modelling in the presence of noise.The following three problems encountered in this work are studied:(1)determination of the order of waveform;(2)de-termination of numbers of multiple roots;(3)determination of the residues.The methods of solving these problems are given and simulated on the computer.Finally,an output pulse of model PG-10N signal generator and the distorted waveform obtained by transmitting the pulse above mentioned through a piece of coaxial cable are modelled,and satisfactory results are obtained.So the effectiveness of Prony's method in waveform data modelling in the presence of noise is confirmed.

Automated tertiary structure prediction with accurate local model quality assessment using the IntFOLD-TS method

The IntFOLD-TS method was developed according to the guiding principle that the model quality assessment would be the most critical stage for our template based modelling pipeline. Thus, the IntFOLD-TS method firstly generates numerous alternative models, using in-house versions of several different sequence-structure alignment methods, which are then ranked in terms of global quality using our top performing quality assessment method – ModFOLDclust2. In addition to the predicted global quality scores, the predictions of local errors are also provided in the resulting coordinate files, using scores that represent the predicted deviation of each residue in the model from the equivalent residue in the native structure. The IntFOLD-TS method was found to generate high quality 3D models for many of the CASP9 targets, whilst also providing highly accurate predictions of their per-residue errors. This important information may help to make the 3D models that are produced by the IntFOLD-TS method more useful for guiding future experimental work

A new method for the determination of Holocene palaeohydrology

This paper describes a new method for the assessment of palaeohydrology through the Holocene. A palaeoclimate model was linked with a hydrological model, using a weather generator to correct bias in the rainfall estimates, to simulate the changes in the flood frequency and the groundwater response through the late Pleistocene and Holocene for the Wadi Faynan in southern Jordan, a site considered internationally important due to its rich archaeological heritage spanning the Pleistocene and Holocene. This is the first study to describe the hydrological functioning of the Wadi Faynan, a meso-scale (241 km2) semi-arid catchment, setting this description within the framework of contemporary archaeological investigations. Historic meteorological records were collated and supplemented with new hydrological and water quality data. The modelled outcomes indicate that environmental changes, such as deforestation, had a major impact on the local water cycle and this amplified the effect of the prevailing climate on the flow regime. The results also show that increased rainfall alone does not necessarily imply better conditions for farming and highlight the importance of groundwater. The discussion focuses on the utility of the method and the importance of the local hydrology to the sustained settlement of the Wadi Faynan through pre-history and history.

Sparse model construction using coordinate descent optimization

We propose a new sparse model construction method aimed at maximizing a model’s generalisation capability for a large class of linear-in-the-parameters models. The coordinate descent optimization algorithm is employed with a modified l1- penalized least squares cost function in order to estimate a single parameter and its regularization parameter simultaneously based on the leave one out mean square error (LOOMSE). Our original contribution is to derive a closed form of optimal LOOMSE regularization parameter for a single term model, for which we show that the LOOMSE can be analytically computed without actually splitting the data set leading to a very simple parameter estimation method. We then integrate the new results within the coordinate descent optimization algorithm to update model parameters one at the time for linear-in-the-parameters models. Consequently a fully automated procedure is achieved without resort to any other validation data set for iterative model evaluation. Illustrative examples are included to demonstrate the effectiveness of the new approaches.

A non-parametric vessel detection method for complex vascular structures

Modern medical imaging techniques enable the acquisition of in vivo high resolution images of the vascular system. Most common methods for the detection of vessels in these images, such as multiscale Hessian-based operators and matched filters, rely on the assumption that at each voxel there is a single cylinder. Such an assumption is clearly violated at the multitude of branching points that are easily observed in all, but the Most focused vascular image studies. In this paper, we propose a novel method for detecting vessels in medical images that relaxes this single cylinder assumption. We directly exploit local neighborhood intensities and extract characteristics of the local intensity profile (in a spherical polar coordinate system) which we term as the polar neighborhood intensity profile. We present a new method to capture the common properties shared by polar neighborhood intensity profiles for all the types of vascular points belonging to the vascular system. The new method enables us to detect vessels even near complex extreme points, including branching points. Our method demonstrates improved performance over standard methods on both 2D synthetic images and 3D animal and clinical vascular images, particularly close to vessel branching regions. (C) 2008 Elsevier B.V. All rights reserved.

Thermoeconomic analysis method for optimization of combined heat and power systems - part II

In this paper, a thermoeconomic functional analysis method based on the Second Law of Thermodynamics and applied to analyze four cogeneration systems is presented. The objective of the developed technique is to minimize the operating costs of the cogeneration plant, namely exergetic production cost (EPC), assuming fixed rates of electricity production and process steam in exergy base. In this study a comparison is made between the same four configurations of part I. The cogeneration system consisting of a gas turbine with a heat recovery steam generator, without supplementary firing, has the lowest EPC. (C) 2004 Published by Elsevier Ltd.

Security constrained optimal active power flow via network model and interior point method

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

An effortless hybrid method to solve economic load dispatch problem in power systems

This paper proposes a new approach and coding scheme for solving economic dispatch problems (ED) in power systems through an effortless hybrid method (EHM). This novel coding scheme can effectively prevent futile searching and also prevents obtaining infeasible solutions through the application of stochastic search methods, consequently dramatically improves search efficiency and solution quality. The dominant constraint of an economic dispatch problem is power balance. The operational constraints, such as generation limitations, ramp rate limits, prohibited operating zones (POZ), network loss are considered for practical operation. Firstly, in the EHM procedure, the output of generator is obtained with a lambda iteration method and without considering POZ and later in a genetic based algorithm this constraint is satisfied. To demonstrate its efficiency, feasibility and fastness, the EHM algorithm was applied to solve constrained ED problems of power systems with 6 and 15 units. The simulation results obtained from the EHM were compared to those achieved from previous literature in terms of solution quality and computational efficiency. Results reveal that the superiority of this method in both aspects of financial and CPU time. (C) 2011 Elsevier Ltd. All rights reserved.

ANALYSIS OF CURVED EDGE PLATES BY THE BOUNDARY-ELEMENT METHOD

The aim of this work is to present a formulation of the boundary element method to analyse elastic and isotropic plates with curved boundaries. In this study the plate boundary is approximated, along each element, by a second degree polynomial relation or by a circular arch, in order to better represent the real boundary. The numerical integration is performed by the self-adaptive coordinate transformation proposed by Telles. The effective shear forces are approximated by concentrated reactions applied at the boundary element nodes, according to the alternative formulation introduced by Paiva. Some examples are presented to demonstrate the better accuracy obtained with the proposed elements.

Analytical method for the design of a machine with aligned and skewed permanent magnets

This work aims to present the design and the evaluation of a standard multi-pole machine with permanent magnets inserted in the rotor by two different geometrical forms: aligned and skewed magnets. The design (new analytical method) was based on a standard 250 W three phase 12-pole induction motor (squirrel cage rotor type), beginning with the original stator constructive data to calculate the magnetic flux density to determine the permanent magnets. In the development of the work, a simple and modular rotor was built reusing the original 12-pole stator (concentrated windings). The machine was evaluated in a laboratory for the purpose of checking the quantity and quality of energy produced with the machine operating as a generator and its start, torque, and performance working as a motor. In conclusion, the modular skewed magnet is an option for electrical machines, for the generation of a reasonable quality, in the context of decentralized generation and a motor with high torque and low energetic consumption.

Remark on the Neves-Wotzasek constraints conversion method

In this work we give an alternative way which generalizes the recently implemented Neves-Wotzasek method of conversion from second to first-class systems. We have proved that this generalization is correct reproducing the results given in the literature using the case of a sphere with an antisymmetric generator as an example. ©2000 The American Physical Society.

A method for improving the code rate and error correction capability of a cyclic code

Currently, there has been an increasing demand for operational and trustworthy digital data transmission and storage systems. This demand has been augmented by the appearance of large-scale, high-speed data networks for the exchange, processing and storage of digital information in the different spheres. In this paper, we explore a way to achieve this goal. For given positive integers n,r, we establish that corresponding to a binary cyclic code C0[n,n-r], there is a binary cyclic code C[(n+1)3k-1,(n+1)3k-1-3kr], where k is a nonnegative integer, which plays a role in enhancing code rate and error correction capability. In the given scheme, the new code C is in fact responsible to carry data transmitted by C0. Consequently, a codeword of the code C0 can be encoded by the generator matrix of C and therefore this arrangement for transferring data offers a safe and swift mode. © 2013 SBMAC - Sociedade Brasileira de Matemática Aplicada e Computacional.

A Comparison of Induction Motor Starting Methods Being Powered by a Diesel-Generator Set

Starting induction motors on isolated or weak systems is a highly dynamic process that can cause motor and load damage as well as electrical network fluctuations. Mechanical damage is associated with the high starting current drawn by a ramping induction motor. In order to compensate the load increase, the voltage of the electrical system decreases. Different starting methods can be applied to the electrical system to reduce these and other starting method issues. The purpose of this thesis is to build accurate and usable simulation models that can aid the designer in making the choice of an appropriate motor starting method. The specific case addressed is the situation where a diesel-generator set is used as the electrical supplied source to the induction motor. The most commonly used starting methods equivalent models are simulated and compared to each other. The main contributions of this thesis is that motor dynamic impedance is continuously calculated and fed back to the generator model to simulate the coupling of the electrical system. The comparative analysis given by the simulations has shown reasonably similar characteristics to other comparative studies. The diesel-generator and induction motor simulations have shown good results, and can adequately demonstrate the dynamics for testing and comparing the starting methods. Further work is suggested to refine the equivalent impedance presented in this thesis.

Chaotic encryption method based on life-like cellular automata

A chaotic encryption algorithm is proposed based on the "Life-like" cellular automata (CA), which acts as a pseudo-random generator (PRNG). The paper main focus is to use chaos theory to cryptography. Thus, CA was explored to look for this "chaos" property. This way, the manuscript is more concerning on tests like: Lyapunov exponent, Entropy and Hamming distance to measure the chaos in CA, as well as statistic analysis like DIEHARD and ENT suites. Our results achieved higher randomness quality than others ciphers in literature. These results reinforce the supposition of a strong relationship between chaos and the randomness quality. Thus, the "chaos" property of CA is a good reason to be employed in cryptography, furthermore, for its simplicity, low cost of implementation and respectable encryption power. (C) 2012 Elsevier Ltd. All rights reserved.