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.

A study of the effect of overshooting deep convection on the water content of the TTL and lower stratosphere from Cloud Resolving Model simulations

Simulations of overshooting, tropical deep convection using a Cloud Resolving Model with bulk microphysics are presented in order to examine the effect on the water content of the TTL (Tropical Tropopause Layer) and lower stratosphere. This case study is a subproject of the HIBISCUS (Impact of tropical convection on the upper troposphere and lower stratosphere at global scale) campaign, which took place in Bauru, Brazil (22° S, 49° W), from the end of January to early March 2004. Comparisons between 2-D and 3-D simulations suggest that the use of 3-D dynamics is vital in order to capture the mixing between the overshoot and the stratospheric air, which caused evaporation of ice and resulted in an overall moistening of the lower stratosphere. In contrast, a dehydrating effect was predicted by the 2-D simulation due to the extra time, allowed by the lack of mixing, for the ice transported to the region to precipitate out of the overshoot air. Three different strengths of convection are simulated in 3-D by applying successively lower heating rates (used to initiate the convection) in the boundary layer. Moistening is produced in all cases, indicating that convective vigour is not a factor in whether moistening or dehydration is produced by clouds that penetrate the tropopause, since the weakest case only just did so. An estimate of the moistening effect of these clouds on an air parcel traversing a convective region is made based on the domain mean simulated moistening and the frequency of convective events observed by the IPMet (Instituto de Pesquisas Meteorológicas, Universidade Estadual Paulista) radar (S-band type at 2.8 Ghz) to have the same 10 dBZ echo top height as those simulated. These suggest a fairly significant mean moistening of 0.26, 0.13 and 0.05 ppmv in the strongest, medium and weakest cases, respectively, for heights between 16 and 17 km. Since the cold point and WMO (World Meteorological Organization) tropopause in this region lies at ∼ 15.9 km, this is likely to represent direct stratospheric moistening. Much more moistening is predicted for the 15-16 km height range with increases of 0.85-2.8 ppmv predicted. However, it would be required that this air is lofted through the tropopause via the Brewer Dobson circulation in order for it to have a stratospheric effect. Whether this is likely is uncertain and, in addition, the dehydration of air as it passes through the cold trap and the number of times that trajectories sample convective regions needs to be taken into account to gauge the overall stratospheric effect. Nevertheless, the results suggest a potentially significant role for convection in determining the stratospheric water content. Sensitivity tests exploring the impact of increased aerosol numbers in the boundary layer suggest that a corresponding rise in cloud droplet numbers at cloud base would increase the number concentrations of the ice crystals transported to the TTL, which had the effect of reducing the fall speeds of the ice and causing a ∼13% rise in the mean vapour increase in both the 15-16 and 16-17 km height ranges, respectively, when compared to the control case. Increases in the total water were much larger, being 34% and 132% higher for the same height ranges, but it is unclear whether the extra ice will be able to evaporate before precipitating from the region. These results suggest a possible impact of natural and anthropogenic aerosols on how convective clouds affect stratospheric moisture levels.

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.

Computer tools to aid the learning and design steps for photovoltaic systems

This paper presents novel simulation tools to assist the lecturers about learning processes on renewable energy sources, considering photovoltaic (PV) systems. The PV behavior, functionality and its interaction with power electronic converters are investigated in the simulation tools. The main PV output characteristics, I (current) versus V (voltage) and P (power) versus V (voltage), were implemented in the tools, in order to aid the users for the design steps. In order to verify the effectiveness of the developed tools the simulation results were compared with Matlab. Finally, a prototype was implemented with the purpose to compare the experimental results with the results from the proposed tools, validating its operational feasibility. © 2011 IEEE.

Scheduler simulation using iSPD, an iconic-based computer grid simulator

Increased accessibility to high-performance computing resources has created a demand for user support through performance evaluation tools like the iSPD (iconic Simulator for Parallel and Distributed systems), a simulator based on iconic modelling for distributed environments such as computer grids. It was developed to make it easier for general users to create their grid models, including allocation and scheduling algorithms. This paper describes how schedulers are managed by iSPD and how users can easily adopt the scheduling policy that improves the system being simulated. A thorough description of iSPD is given, detailing its scheduler manager. Some comparisons between iSPD and Simgrid simulations, including runs of the simulated environment in a real cluster, are also presented. © 2012 IEEE.

Molecular Dynamics simulations of track formation at different ensembles

A series of Molecular Dynamics simulations of thermal spikes has been run in zircon. For two different ensembles: microcanonical one and a combination of microcanonical one acting on the simulation core with Langevin one on the side walls of simulation. Depending on the used ensemble, different track-formation threshold energies were found. When the combined ensemble is carried out, the total energy of the simulations varies with the temperature which can influence how annealing fission-track models should deal with the lattice recovery. A fission-track annealing model is tested with the simulation results. © 2012 Elsevier Ltd. All rights reserved.

Assembling a xylanase-lichenase chimera through all-atom molecular dynamics simulations

Multifunctional enzyme engineering can improve enzyme cocktails for emerging biofuel technology. Molecular dynamics through structure-based models (SB) is an effective tool for assessing the tridimensional arrangement of chimeric enzymes as well as for inferring the functional practicability before experimental validation. This study describes the computational design of a bifunctional xylanase-lichenase chimera (XylLich) using the xynA and bglS genes from Bacillus subtilis. In silico analysis of the average solvent accessible surface area (SAS) and the root mean square fluctuation (RMSF) predicted a fully functional chimera, with minor fluctuations and variations along the polypeptide chains. Afterwards, the chimeric enzyme was built by fusing the xynA and bglS genes. XylLich was evaluated through small-angle X-ray scattering (SAXS) experiments, resulting in scattering curves with a very accurate fit to the theoretical protein model. The chimera preserved the biochemical characteristics of the parental enzymes, with the exception of a slight variation in the temperature of operation and the catalytic efficiency (k cat/Km). The absence of substantial shifts in the catalytic mode of operation was also verified. Furthermore, the production of chimeric enzymes could be more profitable than producing a single enzyme separately, based on comparing the recombinant protein production yield and the hydrolytic activity achieved for XylLich with that of the parental enzymes. © 2013 Elsevier B.V. All rights reserved.

Ab initio protein folding simulations using atomic burials as informational intermediates between sequence and structure

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

A hybrid neutron diffraction and computer simulation study on the solvation of N-methylformamide in dimethylsulfoxide

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

Interactive simulations to physics teaching: a case study in brazilian high school

This paper presents the results of a study that investigated the use of simulators to improve physics teaching. The study population consisted of eight classes totaling 205 second year high school students from Brazilian public school. The research methodology adopted compares the average performance of students on tests conducted in the classroom to performance on tests conducted in the laboratory using computer simulators. The results obtained showed that students’ performance on tests improved after the use of simulators. It was found that the students had more homogeneous test results when using the simulator.

Spurious transients of projection methods in microflow simulations

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

Computer simulation study of collective dynamics in the glass former Ca(NO3)(2)center dot 4H(2)O

Time correlation functions of current fluctuations were calculated by molecular dynamics (MD) simulations in order to investigate sound waves of high wavevectors in the glass-forming liquid Ca(NO3)(2)center dot 4H(2)O. Dispersion curves, omega(k), were obtained for longitudinal (LA) and transverse acoustic (TA) modes, and also for longitudinal optic (LO) modes. Spectra of LA modes calculated by MD simulations were modeled by a viscoelastic model within the memory function framework. The viscoelastic model is used to rationalize the change of slope taking place at k similar to 0.3 angstrom(-1) in the omega(k) curve of acoustic modes. For still larger wavevectors, mixing of acoustic and optic modes is observed. Partial time correlation functions of longitudinal mass currents were calculated separately for the ions and the water molecules. The wavevector dependence of excitation energies of the corresponding partial LA modes indicates the coexistence of a relatively stiff subsystem made of cations and anions, and a softer subsystem made of water molecules. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4751548]

Generalized Metropolis dynamics with a generalized master equation: An approach for time-independent and time-dependent Monte Carlo simulations of generalized spin systems

The extension of Boltzmann-Gibbs thermostatistics, proposed by Tsallis, introduces an additional parameter q to the inverse temperature beta. Here, we show that a previously introduced generalized Metropolis dynamics to evolve spin models is not local and does not obey the detailed energy balance. In this dynamics, locality is only retrieved for q = 1, which corresponds to the standard Metropolis algorithm. Nonlocality implies very time-consuming computer calculations, since the energy of the whole system must be reevaluated when a single spin is flipped. To circumvent this costly calculation, we propose a generalized master equation, which gives rise to a local generalized Metropolis dynamics that obeys the detailed energy balance. To compare the different critical values obtained with other generalized dynamics, we perform Monte Carlo simulations in equilibrium for the Ising model. By using short-time nonequilibrium numerical simulations, we also calculate for this model the critical temperature and the static and dynamical critical exponents as functions of q. Even for q not equal 1, we show that suitable time-evolving power laws can be found for each initial condition. Our numerical experiments corroborate the literature results when we use nonlocal dynamics, showing that short-time parameter determination works also in this case. However, the dynamics governed by the new master equation leads to different results for critical temperatures and also the critical exponents affecting universality classes. We further propose a simple algorithm to optimize modeling the time evolution with a power law, considering in a log-log plot two successive refinements.