Equação de Fokker-Planck e enovelamento de proteínas

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

Particle competition and cooperation for semi-supervised learning with label noise

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

Inverted critical adsorption of polyelectrolytes in confinement

What are the fundamental laws for the adsorption of charged polymers onto oppositely charged surfaces, for convex, planar, and concave geometries? This question is at the heart of surface coating applications, various complex formation phenomena, as well as in the context of cellular and viral biophysics. It has been a long-standing challenge in theoretical polymer physics; for realistic systems the quantitative understanding is however often achievable only by computer simulations. In this study, we present the findings of such extensive Monte-Carlo in silico experiments for polymer-surface adsorption in confined domains. We study the inverted critical adsorption of finite-length polyelectrolytes in three fundamental geometries: planar slit, cylindrical pore, and spherical cavity. The scaling relations extracted from simulations for the critical surface charge density sigma(c)-defining the adsorption-desorption transition-are in excellent agreement with our analytical calculations based on the ground-state analysis of the Edwards equation. In particular, we confirm the magnitude and scaling of sigma(c) for the concave interfaces versus the Debye screening length 1/kappa and the extent of confinement a for these three interfaces for small kappa a values. For large kappa a the critical adsorption condition approaches the known planar limit. The transition between the two regimes takes place when the radius of surface curvature or half of the slit thickness a is of the order of 1/kappa. We also rationalize how sigma(c)(kappa) dependence gets modified for semi-flexible versus flexible chains under external confinement. We examine the implications of the chain length for critical adsorption-the effect often hard to tackle theoretically-putting an emphasis on polymers inside attractive spherical cavities. The applications of our findings to some biological systems are discussed, for instance the adsorption of nucleic acids onto the inner surfaces of cylindrical and spherical viral capsids.

Metodologia de simulação numérica do comportamento térmico em equipamentos eletroeletrônicos

Pós-graduação em Engenharia Elétrica - FEIS

Influência das não linearidades geométricas em sistemas de suspensão com amortecimento assimétrico sob excitação harmônica

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Sequência didática como instrumento para a aprendizagem significativa do efeito fotoelétrico

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Simulações empregando a decomposição de Adomian para resolver as equações da dinâmica de voo de quadrotores

Pós-graduação em Ciência da Computação - IBILCE

Continuous-time and discrete-time sliding mode control accomplished using a computer

A computer-based sliding mode control (SMC) is analysed. The control law is accomplished using a computer and A/D and D/A converters. Two SMC designs are presented. The first one is a continuous-time conventional SMC design, with a variable structure law, which does not take into consideration the sampling period. The second one is a discrete-time SMC design, with a smooth sliding law, which does not have a structure variable and takes into consideration the sampling period. Both techniques are applied to control an inverted pendulum system. The performance of both the continuous-time and discrete-time controllers are compared. Simulations and experimental results are shown and the effectiveness of the proposed techniques is analysed.

SPH simulations of clumps formation by dissipative collision of molecular clouds - I. Non magnetic case

Computer experiments of interstellar cloud collisions were performed with a new smoothed-particle-hydrodynamics (SPH) code. The SPH quantities were calculated by using spatially adaptive smoothing lengths and the SPH fluid equations of motion were solved by means of a hierarchical multiple time-scale leapfrog. Such a combination of methods allows the code to deal with a large range of hydrodynamic quantities. A careful treatment of gas cooling by H, H(2), CO and H II, as well as a heating mechanism by cosmic rays and by H(2) production on grains surface, were also included in the code. The gas model reproduces approximately the typical environment of dark molecular clouds. The experiments were performed by impinging two dynamically identical spherical clouds onto each other with a relative velocity of 10 km s(-1) but with a different impact parameter for each case. Each object has an initial density profile obeying an r(-1)-law with a cutoff radius of 10 pc and with an initial temperature of 20 K. As a main result, cloud-cloud collision triggers fragmentation but in expense of a large amount of energy dissipated, which occurred in the head-on case only. Off-center collision did not allow remnants to fragment along the considered time (similar to 6 Myr). However, it dissipated a considerable amount of orbital energy. Structures as small as 0.1 pc, with densities of similar to 10(4) cm(-3), were observed in the more energetic collision.

Study of water and dimethylformamide interaction by computer simulation

Monte Carlo simulations of water-dimethylformamide (DMF) mixtures were performed in the isothermal and isobaric ensemble at 298.15 K and 1 atm. The intermolecular interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term. The TIP4P model was used for simulating water molecules, and a six-site model previously optimised by us was used to represent DMF. The potential energy for the water-DMF interaction was obtained via standard geometric combining rules using the original potential parameters for the pure liquids. The radial distribution functions calculated for water-DMF mixtures show well characterised hydrogen bonds between the oxygen site of DMF and hydrogen of water. A structureless correlation curve was observed for the interaction between the hydrogen site of the carbonyl group and the oxygen site of water. Hydration effects on the stabilisation of the DMF molecule in aqueous solution have been investigated using statistical perturbation theory. The results show that energetic changes involved in the hydration process are not strong enough to stabilise another configuration of DMF than the planar one.

Simulations of incompressible fluid flows by a least squares finite element method

In this work simulations of incompressible fluid flows have been done by a Least Squares Finite Element Method (LSFEM) using velocity-pressure-vorticity and velocity-pressure-stress formulations, named u-p-ω) and u-p-τ formulations respectively. These formulations are preferred because the resulting equations are partial differential equations of first order, which is convenient for implementation by LSFEM. The main purposes of this work are the numerical computation of laminar, transitional and turbulent fluid flows through the application of large eddy simulation (LES) methodology using the LSFEM. The Navier-Stokes equations in u-p-ω and u-p-τ formulations are filtered and the eddy viscosity model of Smagorinsky is used for modeling the sub-grid-scale stresses. Some benchmark problems are solved for validate the numerical code and the preliminary results are presented and compared with available results from the literature. Copyright © 2005 by ABCM.

On numerical simulations of a nonlinear self-excited system with two non-ideal sources

In this work, the dynamic behavior of self-synchronization and synchronization through mechanical interactions between the nonlinear self-excited oscillating system and two non-ideal sources are examined by numerical simulations. The physical model of the system vibrating consists of a non-linear spring of Duffing type and a nonlinear damping described by Rayleigh's term. This system is additional forced by two unbalanced identical direct current motors with limited power (non-ideal excitations). The present work mathematically implements the parametric excitation described by two periodically changing stiffness of Mathieu type that are switched on/off. Copyright © 2005 by ASME.

JSEG-based image segmentation in computer vision for agricultural mobile robot navigation

This project aims to apply image processing techniques in computer vision featuring an omnidirectional vision system to agricultural mobile robots (AMR) used for trajectory navigation problems, as well as localization matters. To carry through this task, computational methods based on the JSEG algorithm were used to provide the classification and the characterization of such problems, together with Artificial Neural Networks (ANN) for pattern recognition. Therefore, it was possible to run simulations and carry out analyses of the performance of JSEG image segmentation technique through Matlab/Octave platforms, along with the application of customized Back-propagation algorithm and statistical methods in a Simulink environment. Having the aforementioned procedures been done, it was practicable to classify and also characterize the HSV space color segments, not to mention allow the recognition of patterns in which reasonably accurate results were obtained.

ANN statistical image recognition method for computer vision in agricultural mobile robot navigation

The main application area in this project, is to deploy image processing and segmentation techniques in computer vision through an omnidirectional vision system to agricultural mobile robots (AMR) used for trajectory navigation problems, as well as localization matters. Thereby, computational methods based on the JSEG algorithm were used to provide the classification and the characterization of such problems, together with Artificial Neural Networks (ANN) for image recognition. Hence, it was possible to run simulations and carry out analyses of the performance of JSEG image segmentation technique through Matlab/Octave computational platforms, along with the application of customized Back-propagation Multilayer Perceptron (MLP) algorithm and statistical methods as structured heuristics methods in a Simulink environment. Having the aforementioned procedures been done, it was practicable to classify and also characterize the HSV space color segments, not to mention allow the recognition of segmented images in which reasonably accurate results were obtained. © 2010 IEEE.

Determination of minimum fluidization velocity for gas-solid beds by experimental data and numerical simulations

The purpose of this work is to predict the minimum fluidization velocity Umf in a gas-solid fluidized bed. The study was carried out with an experimental apparatus for sand particles with diameters between 310μm and 590μm, and density of 2,590kg/m3. The experimental results were compared with numerical simulations developed in MFIX (Multiphase Flow with Interphase eXchange) open source code [1], for three different sizes of particles: 310mum, 450μm and 590μm. A homogeneous mixture with the three kinds of particles was also studied. The influence of the particle diameter was presented and discussed. The Ergun equation was also used to describe the minimum fluidization velocity. The experimental data presented a good agreement with Ergun equation and numerical simulations. Copyright © 2011 by ASME.