Propriedades dinâmicas de fluidos por simulação computacional: métodos híbridos atomístico-contínuo

Computational methods for the calculation of dynamical properties of fluids might consider the system as a continuum or as an assembly of molecules. Molecular dynamics (MD) simulation includes molecular resolution, whereas computational fluid dynamics (CFD) considers the fluid as a continuum. This work provides a review of hybrid methods MD/CFD recently proposed in the literature. Theoretical foundations, basic approaches of computational methods, and dynamical properties typically calculated by MD and CFD are first presented in order to appreciate the similarities and differences between these two methods. Then, methods for coupling MD and CFD, and applications of hybrid simulations MD/CFD, are presented.

Two dimensional analysis of inflatable structures by the positional FEM

This paper presents a, simple two dimensional frame formulation to deal with structures undergoing large motions due to dynamic actions including very thin inflatable structures, balloons. The proposed methodology is based on the minimum potential energy theorem written regarding nodal positions. Velocity, acceleration and strain are achieved directly from positions, not. displacements, characterizing the novelty of the proposed technique. A non-dimensional space is created and the deformation function (change of configuration) is written following two independent mappings from which the strain energy function is written. The classical New-mark equations are used to integrate time. Dumping and non-conservative forces are introduced into the mechanical system by a rheonomic energy function. The final formulation has the advantage of being simple and easy to teach, when compared to classical Counterparts. The behavior of a bench-mark problem (spin-up maneuver) is solved to prove the formulation regarding high circumferential speed applications. Other examples are dedicated to inflatable and very thin structures, in order to test the formulation for further analysis of three dimensional balloons.

A positional FEM Formulation for geometrical non-linear analysis of shells

This work presents a fully non-linear finite element formulation for shell analysis comprising linear strain variation along the thickness of the shell and geometrically exact description for curved triangular elements. The developed formulation assumes positions and generalized unconstrained vectors as the variables of the problem, not displacements and finite rotations. The full 3D Saint-Venant-Kirchhoff constitutive relation is adopted and, to avoid locking, the rate of thickness variation enhancement is introduced. As a consequence, the second Piola-Kirchhoff stress tensor and the Green strain measure are employed to derive the specific strain energy potential. Curved triangular elements with cubic approximation are adopted using simple notation. Selected numerical simulations illustrate and confirm the objectivity, accuracy, path independence and applicability of the proposed technique.

Alternative positional FEM applied to thermomechanical impact of truss structures

This paper presents a formulation to deal with dynamic thermomechanical problems by the finite element method. The proposed methodology is based on the minimum potential energy theorem written regarding nodal positions, not displacements, to solve the mechanical problem. The thermal problem is solved by a regular finite element method. Such formulation has the advantage of being simple and accurate. As a solution strategy, it has been used as a natural split of the thermomechanical problem, usually called isothermal split or isothermal staggered algorithm. Usual internal variables and the additive decomposition of the strain tensor have been adopted to model the plastic behavior. Four examples are presented to show the applicability of the technique. The results are compared with other authors` numerical solutions and experimental results. (C) 2010 Elsevier B.V. All rights reserved.

A solid-like FEM for geometrically non-linear 3D frames

This study presents a solid-like finite element formulation to solve geometric non-linear three-dimensional inhomogeneous frames. To achieve the desired representation, unconstrained vectors are used instead of the classic rigid director triad; as a consequence, the resulting formulation does not use finite rotation schemes. High order curved elements with any cross section are developed using a full three-dimensional constitutive elastic relation. Warping and variable thickness strain modes are introduced to avoid locking. The warping mode is solved numerically in FEM pre-processing computational code, which is coupled to the main program. The extra calculations are relatively small when the number of finite elements. with the same cross section, increases. The warping mode is based on a 2D free torsion (Saint-Venant) problem that considers inhomogeneous material. A scheme that automatically generates shape functions and its derivatives allow the use of any degree of approximation for the developed frame element. General examples are solved to check the objectivity, path independence, locking free behavior, generality and accuracy of the proposed formulation. (C) 2009 Elsevier B.V. All rights reserved.

A simple way to introduce fibers into FEM models

This communication proposes a simple way to introduce fibers into finite element modelling. This is a promising formulation to deal with fiber-reinforced composites by the finite element method (FEM), as it allows the consideration of short or long fibers placed arbitrarily inside a continuum domain (matrix). The most important feature of the formulation is that no additional degree of freedom is introduced into the pre-existent finite element numerical system to consider any distribution of fiber inclusions. In other words, the size of the system of equations used to solve a non-reinforced medium is the same as the one used to solve the reinforced counterpart. Another important characteristic is the reduced work required by the user to introduce fibers, avoiding `rebar` elements, node-by-node geometrical definitions or even complex mesh generation. An additional characteristic of the technique is the possibility of representing unbounded stresses at the end of fibers using a finite number of degrees of freedom. Further studies are required for non-linear applications in which localization may occur. Along the text the linear formulation is presented and the bounded connection between fibers and continuum is considered. Four examples are presented, including non-linear analysis, to validate and show the capabilities of the formulation. Copyright (c) 2007 John Wiley & Sons, Ltd.

A FEM procedure based on positions and unconstrained vectors applied to non-linear dynamic of 3D frames

This study presents an alternative three-dimensional geometric non-linear frame formulation based on generalized unconstrained vector and positions to solve structures and mechanisms subjected to dynamic loading. The formulation is classified as total Lagrangian with exact kinematics description. The resulting element presents warping and non-constant transverse strain modes, which guarantees locking-free behavior for the adopted three-dimensional constitutive relation, Saint-Venant-Kirchhoff, for instance. The application of generalized vectors is an alternative to the use of finite rotations and rigid triad`s formulae. Spherical and revolute joints are considered and selected dynamic and static examples are presented to demonstrate the accuracy and generality of the proposed technique. (C) 2010 Elsevier B.V. All rights reserved.

Influência da função distribuição de quebra na modelagem e simulação do circuito de moagem de Carajás - Parte 1 - ajuste de modelos

The perfect mixing model (PMM) is based on parameters derived from the equipment characteristics as well as ore breakage characteristics. Ore characteristics are represented through the appearance function. This function may be determined using JKMRC laboratorial methods or by standard functions. This work describes the model fitting process of the Carajas grinding circuit, using the JKSimMet simulator Two scenarios were used in model fitting exercises: 1) standard appearance function; and 2) appearance fund ion based on testing carried out on samples taken at circuit feed. From this assessment, the appearance function`s influence in the PMM,fit and it`s relation with the breakage rate were determined. The influence of the appearance function on the respective breakage rate distribution was assessed.

Influência da função distribuição de quebra na modelagem e simulação do circuito de moagem de Carajás - parte 2 - simulação

Using the previously described method for appearance function determination, described in Part I of this article, the breakage characterization of the main Carajas ore types was carried out. Based on such characteristics, the ball mill circuit performance was evaluated through simulations. The model described in the first part was used. The results were assessed by comparing ball mill products and cyclone overflow size distribution, as well as simulated recirculating loads. The simulations indicated the potential for processing such ore types at the Carajas grinding circuit, which until now was unknown.

Modelagem de dados de entrada para simulação estocástica de lavra

Mine simulation depends on data that is both coherent and representative of the mining operation. This paper describes a methodology for modeling operational data which has been developed for mine simulation. The methodology has been applied to a case study of an open-pit mine, where the cycle times of the truck fleet have been modeled for mine simulation purposes. The results obtained have shown that once the operational data has been treated using the proposed methodology, the system variables have proven to be adherent to theoretical distributions. The research indicated the need jar tracking the origin of data inconsistencies through the development of a process to manage inconsistent data from the mining operation.

Retention force of T-bar clasps for titanium and cobalt-chromium removable partial dentures

The objective of this study was to evaluate the retention force of T-bar clasps made from commercially pure titanium (CP Ti) and cobalt-chromium (Co-Cr) alloy by the insertion/removal test simulating 5 years use. Thirty-six frameworks were cast from CP Ti (n=18) and Co-Cr alloy (n=18) with identical prefabricated patterns on refractory casts from a distal extension mandibular hemi-arch segment. The castings were made on a vacuum-pressure machine, under vacuum and argon atmosphere. Each group was subdivided in three, corresponding to 0.25 mm, 0.50 mm and 0.75 mm undercuts, respectively. No polishing procedures were performed to ensure uniformity. The specimens were subjected to an insertion/removal test and data was analyzed statistically to compare CP Ti and Co-Cr alloy in the same undercut (Student's t-test for independent samples) and each material in different undercuts (one-way ANOVA) (p=0.05). Comparisons between materials revealed significant differences (p=0.017) only for the 0.50-mm undercut. No significant differences (p>0.05) were found when comparing the same material for the undercuts. It may be concluded that for different undercuts, both Co-Cr alloy and CP Ti had no significant differences for T-bar clasps; CP Ti showed the lowest retention force values when compared to Co-Cr alloy in each undercut, but with significant difference only for the 0.50-mm undercut; and both materials maintained the retentive capacity during the simulation test.

Validation of the Deardorff model for estimating energy balance components for a sugarcane crop

The quantification of the available energy in the environment is important because it determines photosynthesis, evapotranspiration and, therefore, the final yield of crops. Instruments for measuring the energy balance are costly and indirect estimation alternatives are desirable. This study assessed the Deardorff's model performance during a cycle of a sugarcane crop in Piracicaba, State of São Paulo, Brazil, in comparison to the aerodynamic method. This mechanistic model simulates the energy fluxes (sensible, latent heat and net radiation) at three levels (atmosphere, canopy and soil) using only air temperature, relative humidity and wind speed measured at a reference level above the canopy, crop leaf area index, and some pre-calibrated parameters (canopy albedo, soil emissivity, atmospheric transmissivity and hydrological characteristics of the soil). The analysis was made for different time scales, insolation conditions and seasons (spring, summer and autumn). Analyzing all data of 15 minute intervals, the model presented good performance for net radiation simulation in different insolations and seasons. The latent heat flux in the atmosphere and the sensible heat flux in the atmosphere did not present differences in comparison to data from the aerodynamic method during the autumn. The sensible heat flux in the soil was poorly simulated by the model due to the poor performance of the soil water balance method. The Deardorff's model improved in general the flux simulations in comparison to the aerodynamic method when more insolation was available in the environment.

Scavenging processes of atmospheric particulate matter: a numerical modeling of case studies

Below cloud scavenging processes have been investigated considering a numerical simulation, local atmospheric conditions and particulate matter (PM) concentrations, at different sites in Germany. The below cloud scavenging model has been coupled with bulk particulate matter counter TSI (Trust Portacounter dataset, consisting of the variability prediction of the particulate air concentrations during chosen rain events. The TSI samples and meteorological parameters were obtained during three winter Campaigns: at Deuselbach, March 1994, consisting in three different events; Sylt, April 1994 and; Freiburg, March 1995. The results show a good agreement between modeled and observed air concentrations, emphasizing the quality of the conceptual model used in the below cloud scavenging numerical modeling. The results between modeled and observed data have also presented high square Pearson coefficient correlations over 0.7 and significant, except the Freiburg Campaign event. The differences between numerical simulations and observed dataset are explained by the wind direction changes and, perhaps, the absence of advection mass terms inside the modeling. These results validate previous works based on the same conceptual model.

Variabilidade do regime de monções sobre o Brasil: o clima presente e projeções para um cenário com 2xCO2 usando o modelo MIROC

Este trabalho investiga a variabilidade do Sistema de Monções da América do Sul (SMAS) sobre o Brasil com particular interesse na região do cerrado brasileiro. O início, final e total de precipitação durante as monções de verão são examinados utilizando estimativas de precipitação por satélite (pêntadas) do Global Precipitation Climatology Project (GPCP) entre 1979-2004. Analogamente, as características do regime de monção simuladas pelo modelo climático global acoplado MIROC (Model for interdisciplinary Research on Climate) do IPCC (Intergovernmental Panel for Climate Change) são examinadas em dois cenários distintos: o clima do século XX (1981-2000) e o clima em uma condição com o dobro da concentração atual de CO2 (2xCO2) na atmosfera (2061-2080). Mostra-se que a variabilidade espacial do início da monção de verão sobre o cerrado na simulação do clima do século XX pelo MIROC corresponde bem às observações. Além disso, há indicação de uma mudança das caudas da distribuição sazonal da precipitação no Cerrado para um cenário com 2xCO2, comparativamente com o clima presente. Este resultado sugere uma mudança na probabilidade de ocorrência de eventos extremos (secos ou úmidos) em um cenário com 2xCO2 sobre o cerrado, o que de acordo com o MIROC, indica uma maior exposição da região às conseqüências de possíveis mudanças climáticas resultantes do aumento de gases de efeito estufa.

Exposição repetida à cafeína aumenta a atividade locomotora induzida pelo femproporex em ratos adolescentes e adultos

A cafeína e o femproporex são substâncias psicoestimulantes. O femproporex é muito utilizado no Brasil como anorexígeno enquanto a cafeína é amplamente consumida como constituinte regular da dieta. A administração repetida de psicoestimulantes induz sensibilização comportamental que se caracteriza pelo aumento progressivo dos seus efeitos locomotores. Pode ocorrer ainda sensibilização cruzada entre essas substâncias. Investigamos se a administração repetida de cafeína aumenta a locomoção induzida pelo femproporex em ratos adolescentes e adultos. Quarenta e oito ratos adolescentes (dia pós-natal 27) e 32 adultos (dia pós-natal 60) foram distribuídos em dois grupos que receberam injeção intra-peritoneal de 10,0 mg/kg de cafeína (CAF) (adolescentes N = 24; adultos N = 16) ou salina (SAL) (adolescentes N = 24; adultos N = 16) diariamente durante 10 dias. Três dias após a última injeção, cada grupo CAF ou SAL foi subdividido em dois subgrupos que receberam injeção i.p. de salina (SAL) (1 mL/kg) ou femproporex (FEM) (2,0 mg/kg). Após as injeções, a atividade locomotora foi avaliada automaticamente em intervalos de 5 minutos durante 1 hora. Nossos resultados demonstraram que em ratos adolescentes e adultos o pré-tratamento com CAF aumenta a atividade locomotora induzida pela administração aguda de FEM, sugerindo que a cafeína causa sensibilização aos efeitos locomotores desse derivado anfetamínico.