Numerical Experimental Comparison of Dam Break Flows with non-Newtonian Fluids

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Numerical approximation of the Ginzburg-Landau equation with memory effects in the dynamics of phase transitions

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Numerical simulation of Ginzburg-Landau-Langevin equations

This work is concerned with non-equilibrium phenomena, with focus on the numerical simulation of the relaxation of non-conserved order parameters described by stochastic kinetic equations known as Ginzburg-Landau-Langevin (GLL) equations. We propose methods for solving numerically these type of equations, with additive and multiplicative noises. Illustrative applications of the methods are presented for different GLL equations, with emphasis on equations incorporating memory effects.

Numerical simulation of a radial diffuser turbulent airflow

In the present work are presented results from numerical simulations performed with the ANSYS-CFX (R) code. We have studied a radial diffuser flow case, which is the main academic problem used to study the flow behavior on flat plate valves. The radial flow inside the diffuser has important behavior such as the turbulence decay downstream and recirculation regions inside the valve flow channel due to boundary layer detachment. These flow structures are present in compressor reed valve configurations, influencing to a greater extent the compressor efficiency. The main target of the present paper was finding the simulation set-up (computational domain, boundary conditions and turbulence model) that better fits with experimental data published by Tabatabai and Pollard. The local flow turbulence and velocity profiles were investigated using four different turbulence models, two different boundary conditions set-up, two different computational domains and three different flow conditions (Re-in - Reynolds number at the diffuser inlet). We used the Reynolds stress (BSL); the k-epsilon; the RNG k-epsilon; and the shear stress transport (SST) k-omega turbulence models. The performed analysis and comparison of the computational results with experimental data show that the choice of the turbulence model, as well as the choice of the other computational conditions, plays an important role in the results physical quality and accuracy. (c) 2007 Elsevier B.V. All rights reserved.

Numerical exploration of resonant dynamics in the system of Saturnian major satellites

We numerically investigate the long-term dynamics of the Saturnian system by analyzing the Fourier spectra of ensembles of orbits taken around the current orbits of Mimas, Enceladus, Tethys, Rhea and Hyperion. We construct dynamical maps around the current position of these satellites in their respective phase spaces. The maps are the result of a great deal of numerical simulations where we adopt dense sets of initial conditions and different satellite configurations. Several structures associated to the current two-body mean-motion resonances, unstable regions associated to close approaches between the satellites, and three-body mean-motion resonances in the system, are identified in the map. (C) 2010 Elsevier Ltd. All rights reserved.

A SIMPLE NUMERICAL-METHOD FOR HYDROSTATIC INCOMPRESSIBLE MODELS WITH RIGID LIDS

A simple and easily implemented method is developed to keep the vertical velocity equal to zero at the bottom and top of hydrostatic incompressible numerical models. The pressure is computed at the top by correcting its value given in the previous time step so that the vertical integral of the horizontal divergence is zero at each column. Numerical experiments that exhibit small time variations of pressure at the top are able to simplify the algorithm and save computer time. Numerical simulations illustrate the method effectiveness for a horizontal deformation-induced frontogenesis.

A critical investigation of the Tanford-Kirkwood scheme by means of Monte Carlo simulations

Monte Carlo simulations are used to assess the adequacy of the Tanford-Kirkwood prescription for electrostatic interactions in macromolecules. Within a continuum dielectric framework, the approach accurately describes salt screening of electrostatic interactions for moderately charged systems consistent with common proteins at physiological conditions. The limitations of the Debye-Huckel theory, which forms the statistical mechanical basis for the Tanford-Kirkwood result, become apparent for highly charged systems. It is shown, both by an analysis of the Debye-Huckel theory and by numerical simulations, that the difference in dielectric permittivity between macromolecule and surrounding solvent does not play a significant role for salt effects if the macromolecule is highly charged. By comparison to experimental data, the continuum dielectric model (combined with either an approximate effective Hamiltonian as in the Tanford-Kirkwood treatment or with exact Monte Carlo simulations) satisfactorily predicts the effects of charge mutation on metal ion binding constants, but only if the macromolecule and solvent are assigned the same or similar permittivities.

Numerical study of the Ginzburg-Landau-Langevin equation: coherent structures and noise perturbation theory

Pós-graduação em Física - IFT

Inferring a weighted elastic network from partial unfolding with coarse-grained simulations

A number of studies have demonstrated that simple elastic network models can reproduce experimental B-factors, providing insights into the structure-function properties of proteins. Here, we report a study on how to improve an elastic network model and explore its performance by predicting the experimental B-factors. Elastic network models are built on the experimental C coordinates, and they only take the pairs of C atoms within a given cutoff distance r(c) into account. These models describe the interactions by elastic springs with the same force constant. We have developed a method based on numerical simulations with a simple coarse-grained force field, to attribute weights to these spring constants. This method considers the time that two C atoms remain connected in the network during partial unfolding, establishing a means of measuring the strength of each link. We examined two different coarse-grained force fields and explored the computation of these weights by unfolding the native structures. Proteins 2014; 82:119-129. (c) 2013 Wiley Periodicals, Inc.

Numerical solution of the time dependent Ginzburg-Landau equations for mixed (d plus s)-wave superconductors

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

The dynamic behavior of a cantilever beam coupled to a non-ideal unbalanced motor through numerical and experimental analysis

An excitation force that is not influenced by the system state is said to be an ideal energy source. In real situations, a direct and feedback coupling between the excitation source and the system must always exist at a certain level. This manifestation of the law of conservation of energy is known as the Sommerfeld effect. In the case of obtaining a mathematical model for such a system, additional equations are usually necessary to describe the vibration sources with limited power and its coupling with the mechanical system. In this work, a cantilever beam and a non-ideal DC motor fixed to its free end are analyzed. The motor has an unbalanced mass that provides excitation to the system which is proportional to the current applied to the motor. During the coast up operation of the motor, if the drive power is increased slowly, making the excitation frequency pass through the first natural frequency of the beam, the DC motor speed will remain the same until it suddenly jumps to a much higher value (simultaneously its amplitude jumps to a much lower value) upon exceeding a critical input power. It was found that the Sommerfeld effect depends on some system parameters and the motor operational procedures. These parameters are explored to avoid the resonance capture in the Sommerfeld effect. Numerical simulations and experimental tests are used to help gather insight of this dynamic behavior. (C) 2014 Elsevier Ltd. All rights reserved.

Numerical and experimental investigation of a vibration system with non-ideal vibration source

An excitation force that is not influenced by the system's states is said to be an ideal energy source. In real situations, a direct and feedback coupling between the excitation source and the system must always exist. This manifestation of the law of conversation of energy is known as Sommerfeld Effect. In the case of obtaining a mathematical model for such system, additional equations are usually necessary to describe the vibration sources and their coupling with the mechanical system. In this work, a cantilever beam and a non-ideal electric DC motor that is fixed to the beam free end is analyzed. The motor has an unbalanced mass that provides excitation to the system proportional to the current applied to the motor. During the motor's coast up operation, as the excitation frequency gets closer to the beam first natural frequency and if the drive power increases further, the DC motor speed remains constant until it suddenly jumps to a much higher value (simultaneously the vibration amplitude jumps to a much lower value) upon exceeding a critical input power. It was found that the Sommerfeld effect depends on some system parameters and the motor operational procedures. These parameters are explored to avoid the resonance capture in Sommerfeld effect. Numerical simulations and experimental tests are used to help insight this dynamic behavior.

Numerical analysis of different methods to calculate residual stresses in thin films based on instrumented indentation data

In this work, different methods to estimate the value of thin film residual stresses using instrumented indentation data were analyzed. This study considered procedures proposed in the literature, as well as a modification on one of these methods and a new approach based on the effect of residual stress on the value of hardness calculated via the Oliver and Pharr method. The analysis of these methods was centered on an axisymmetric two-dimensional finite element model, which was developed to simulate instrumented indentation testing of thin ceramic films deposited onto hard steel substrates. Simulations were conducted varying the level of film residual stress, film strain hardening exponent, film yield strength, and film Poisson's ratio. Different ratios of maximum penetration depth h(max) over film thickness t were also considered, including h/t = 0.04, for which the contribution of the substrate in the mechanical response of the system is not significant. Residual stresses were then calculated following the procedures mentioned above and compared with the values used as input in the numerical simulations. In general, results indicate the difference that each method provides with respect to the input values depends on the conditions studied. The method by Suresh and Giannakopoulos consistently overestimated the values when stresses were compressive. The method provided by Wang et al. has shown less dependence on h/t than the others.

Modeling the emergence of HIV-1 drug resistance resulting from antiretroviral therapy: Insights from theoretical and numerical studies

The use of antiretroviral therapy has proven to be remarkably effective in controlling the progression of human immunodeficiency virus (HIV) infection and prolonging patient's survival. Therapy however may fail and therefore these benefits can be compromised by the emergence of HIV strains that are resistant to the therapy. In view of these facts, the question of finding the reason for which drug-resistant strains emerge during therapy has become a worldwide problem of great interest. This paper presents a deterministic HIV-1 model to examine the mechanisms underlying the emergence of drug-resistance during therapy. The aim of this study is to determine whether, and how fast, antiretroviral therapy may determine the emergence of drug resistance by calculating the basic reproductive numbers. The existence, feasibility and local stability of the equilibriums are also analyzed. By performing numerical simulations we show that Hopf bifurcation may occur. The model suggests that the individuals with drug-resistant infection may play an important role in the epidemic of HIV. (C) 2011 Elsevier Ireland Ltd. All rights reserved.

Numerical simulation of drop impact and jet buckling problems using the eXtended Pom-Pom model

This work presents numerical simulations of two fluid flow problems involving moving free surfaces: the impacting drop and fluid jet buckling. The viscoelastic model used in these simulations is the eXtended Pom-Pom (XPP) model. To validate the code, numerical predictions of the drop impact problem for Newtonian and Oldroyd-B fluids are presented and compared with other methods. In particular, a benchmark on numerical simulations for a XPP drop impacting on a rigid plate is performed for a wide range of the relevant parameters. Finally, to provide an additional application of free surface flows of XPP fluids, the viscous jet buckling problem is simulated and discussed. (C) 2011 Elsevier B.V. All rights reserved.