Exploring the binding mechanism of Guaijaverin to human serum albumin: Fluorescence spectroscopy and computational approach

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Evolutionary modeling of larval dispersal in blowflies using non-uniform cellular automata

When the food supply flnishes, or when the larvae of blowflies complete their development and migrate prior to the total removal of the larval substrate, they disperse to find adequate places for pupation, a process known as post-feeding larval dispersal. Based on experimental data of the Initial and final configuration of the dispersion, the reproduction of such spatio-temporal behavior is achieved here by means of the evolutionary search for cellular automata with a distinct transition rule associated with each cell, also known as a nonuniform cellular automata, and with two states per cell in the lattice. Two-dimensional regular lattices and multivalued states will be considered and a practical question is the necessity of discovering a proper set of transition rules. Given that the number of rules is related to the number of cells in the lattice, the search space is very large and an evolution strategy is then considered to optimize the parameters of the transition rules, with two transition rules per cell. As the parameters to be optimized admit a physical interpretation, the obtained computational model can be analyzed to raise some hypothetical explanation of the observed spatiotemporal behavior. © 2006 IEEE.

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.

Integrating open source codes for solid modeling and automatic mesh generation in FEM applications

The applications of the Finite Element Method (FEM) for three-dimensional domains are already well documented in the framework of Computational Electromagnetics. However, despite the power and reliability of this technique for solving partial differential equations, there are only a few examples of open source codes available and dedicated to the solid modeling and automatic constrained tetrahedralization, which are the most time consuming steps in a typical three-dimensional FEM simulation. Besides, these open source codes are usually developed separately by distinct software teams, and even under conflicting specifications. In this paper, we describe an experiment of open source code integration for solid modeling and automatic mesh generation. The integration strategy and techniques are discussed, and examples and performance results are given, specially for complicated and irregular volumes which are not simply connected. © 2011 IEEE.

Mutual coupling modeling in transmission lines directly in the phase domain

This paper describes a computational model based on lumped elements for the mutual coupling between phases in three-phase transmission lines without the explicit use of modal transformation matrices. The self and mutual parameters and the coupling between phases are modeled using modal transformation techniques. The modal representation is developed from the intrinsic consideration of the modal transformation matrix and the resulting system of time-domain differential equations is described as state equations. Thus, a detailed profile of the currents and the voltages through the line can be easily calculated using numerical or analytical integration methods. However, the original contribution of the article is the proposal of a time-domain model without the successive phase/mode transformations and a practical implementation based on conventional electrical circuits, without the use of electromagnetic theory to model the coupling between phases. © 2011 IEEE.

iSPD: An iconic-based modeling simulator for distributed grids

Simulation of large and complex systems, such as computing grids, is a difficult task. Current simulators, despite providing accurate results, are significantly hard to use. They usually demand a strong knowledge of programming, what is not a standard pattern in today's users of grids and high performance computing. The need for computer expertise prevents these users from simulating how the environment will respond to their applications, what may imply in large loss of efficiency, wasting precious computational resources. In this paper we introduce iSPD, iconic Simulator of Parallel and Distributed Systems, which is a simulator where grid models are produced through an iconic interface. We describe the simulator and its intermediate model languages. Results presented here provide an insight in its easy-of-use and accuracy.

Three-dimensional modeling and highly refined mesh generation of the aorta artery and its tunics

This paper describes strategies and techniques to perform modeling and automatic mesh generation of the aorta artery and its tunics (adventitia, media and intima walls), using open source codes. The models were constructed in the Blender package and Python scripts were used to export the data necessary for the mesh generation in TetGen. The strategies proposed are able to provide meshes of complicated and irregular volumes, with a large number of mesh elements involved (12,000,000 tetrahedrons approximately). These meshes can be used to perform computational simulations by Finite Element Method (FEM). © Published under licence by IOP Publishing Ltd.

Numerical modeling of flow through an industrial burner orifice

This paper presents numerical modeling of a turbulent natural gas flow through a non-premixed industrial burner of a slab reheating furnace. The furnace is equipped with diffusion side swirl burners capable of utilizing natural gas or coke oven gas alternatively through the same nozzles. The study is focused on one of the burners of the preheating zone. Computational Fluid Dynamics simulation has been used to predict the burner orifice turbulent flow. Flow rate and pressure at burner upstream were validated by experimental measurements. The outcomes of the numerical modeling are analyzed for the different turbulence models in terms of pressure drop, velocity profiles, and orifice discharge coefficient. The standard, RNG, and Realizable k-epsilon models and Reynolds Stress Model (RSM) have been used. The main purpose of the numerical investigation is to determine the turbulence model that more consistently reproduces the experimental results of the flow through an industrial non-premixed burner orifice. The comparisons between simulations indicate that all the models tested satisfactorily and represent the experimental conditions. However, the Realizable k-epsilon model seems to be the most appropriate turbulence model, since it provides results that are quite similar to the RSM and RNG k-epsilon models, requiring only slightly more computational power than the standard k-epsilon model. (C) 2014 Elsevier Ltd. All rights reserved.

Modeling of piezoelectric energy harvesting considering the dependence of the rectifier circuit

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Binding of antioxidant flavone isovitexin to human serum albumin investigated by experimental and computational assays

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Modeling of multiple cracks in reinforced concrete members using solid finite elements with high aspect ratio

This paper presents a new technique to model interfaces by means of degenerated solid finite elements, i.e., elements with a very high aspect ratio, with the smallest dimension corresponding to the thickness of the interfaces. It is shown that, as the aspect ratio increases, the element strains also increase, approaching the kinematics of the strong discontinuity. A tensile damage constitutive relation between strains and stresses is proposed to describe the nonlinear behavior of the interfaces associated with crack opening. To represent crack propagation, couples of triangular interface elements are introduced in between all regular (bulk) elements of the original mesh. With this technique the analyses can be performed integrally in the context of the continuum mechanics and complex crack patterns involving multiple cracks can be simulated without the need of tracking algorithms. Numerical tests are performed to show the applicability of the proposed technique, studding also aspects related to mesh objectivity.

Engine LES with fuel-spray modeling

Pós-graduação em Engenharia Mecânica - FEG

Post-processing of sequential indicator simulation realizations for modeling geologic bodies

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Graded meshes in bio-thermal problems with transmission-line modeling method

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