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.

The fractional-nonlinear robotic manipulator: Modeling and dynamic simulations

In this paper, we applied the Riemann-Liouville approach and the fractional Euler-Lagrange equations in order to obtain the fractional-order nonlinear dynamics equations of a two link robotic manipulator. The aformentioned equations have been simulated for several cases involving: integer and non-integer order analysis, with and without external forcing acting and some different initial conditions. The fractional nonlinear governing equations of motion are coupled and the time evolution of the angular positions and the phase diagrams have been plotted to visualize the effect of fractional order approach. The new contribution of this work arises from the fact that the dynamics equations of a two link robotic manipulator have been modeled with the fractional Euler-Lagrange dynamics approach. The results reveal that the fractional-nonlinear robotic manipulator can exhibit different and curious behavior from those obtained with the standard dynamical system and can be useful for a better understanding and control of such nonlinear systems. © 2012 American Institute of Physics.

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.

On the unzipping mechanisms of carbon nanotubes: Insights from reactive molecular dynamics simulations

Unzipping carbon nanotubes (CNTs) is considered one of the most promising approaches for the controlled and large-scale production of graphene nanoribbons (GNR). These structures are considered of great importance for the development of nanoelectronics because of its dimensions and intrinsic nonzero band gap value. Despite many years of investigations some details on the dynamics of the CNT fracture/unzipping processes remain unclear. In this work we have investigated some of these process through molecular dynamics simulations using reactive force fields (ReaxFF), as implemented in the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. We considered multi-walled CNTs of different dimensions and chiralities and under induced mechanical stretching. Our preliminary results show that the unzipping mechanisms are highly dependent on CNT chirality. Well-defined and distinct fracture patterns were observed for the different chiralities. Armchair CNTs favor the creation of GNRs with well-defined armchair edges, while zigzag and chiral ones produce GNRs with less defined and defective edges. © 2012 Materials Research Society.

Mathematical analysis and simulations involving chemotherapy and surgery on large human tumours under a suitable cell-kill functional response

Dosage and frequency of treatment schedules are important for successful chemotherapy. However, in this work we argue that cell-kill response and tumoral growth should not be seen as separate and therefore are essential in a mathematical cancer model. This paper presents a mathematical model for sequencing of cancer chemotherapy and surgery. Our purpose is to investigate treatments for large human tumours considering a suitable cell-kill dynamics. We use some biological and pharmacological data in a numerical approach, where drug administration occurs in cycles (periodic infusion) and surgery is performed instantaneously. Moreover, we also present an analysis of stability for a chemotherapeutic model with continuous drug administration. According to Norton & Simon [22], our results indicate that chemotherapy is less eficient in treating tumours that have reached a plateau level of growing and that a combination with surgical treatment can provide better outcomes.

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.

Desenvolvimento de um sistema dinâmico para predição de cargas elétricas por redes neurais através do paradigma de programação orientada a objeto sob a linguagem JAVA

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Interface gráfica no contexto de teoria dos jogos sob a forma de Java Apples

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Teoria da ressonância adaptativa através da linguagem Java para detecção e classificação de e-mails indesejados

Pós-graduação em Engenharia Elétrica - FEIS

Modos deslizantes discretos em sistemas incertos com atraso na computação do sinal de controle

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Desenvolvimento de um objeto de aprendizagem para análise de sistemas de energia elétrica

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Controle semi-ativo de vibrações com fluido magnetoreológico utilizando LMis e lógica nebulosa otimizada por algoritmo genético

Pós-graduação em Engenharia Mecânica - FEIS

Caos e controle de microviga em balanço de um microscópio de força atômica, operando em modo intermitente, na ressonância

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Compilação de bytecodes Java para um ambiente de arquitetura reconfigurável

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Controle discreto com modos deslizantes em sistemas incertos com atraso no sinal de controle

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)