Desenvolvimento de algoritmo para modelagem e simulação de sistemas por grafos de ligação

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Geoprocessamento aplicado à dengue.descrição espaço-temporal das epidemias ocorridas no município de cruzeiro/sp nos anos de 2006 e 2011

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Código computacional para análise de sistemas de cogeração com turbinas a gás

Pós-graduação em Engenharia Mecânica - FEG

Resolução de problema de valor no contorno associado ao projeto de reatores de fluxo disperso empregados no tratamento de efluentes

The objective of this work was to develop a numerical method to solve boundary value problems concerning to the use of dispersion model for describing the hydraulic behavior of chemical or biological reactors employed in the wastewater treatment. The numerical method was implemented in FORTRAN language generating a computational program which was applied to solve cases involving reaction kinetics of both integer and fractional orders. The developed method was able to solve the proposed problems evidencing to be a useful tool that provides more accurate design of wastewater treatment reactors

Posicionamento por ponto preciso com solução de ambiguidades inteiras no contexto de rede GPS

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Gráficos de T² para o monitoramento de processos multivariados autocorrelacionados

In which refers to statistical process control, the analysis of univariate cases is not enough for many types of company, being necessary to resort to multivariate cases. Besides, it is usually supposed that the observations are independent. However, the violation of this hypothesis indicates the existence of autocorrelation in the process. In this work, by a basic quantitative approach for an exploratory and experimental research, the study target are the multivariate autocorrelated control charts, using Hotteling T². The ARL values were collected by simulations of a computational program on FORTRAN language, with objective of studying the charts properties, in addition to compare with the

Gráficos de T² para o monitoramento de processos multivariados autocorrelacionados

In which refers to statistical process control, the analysis of univariate cases is not enough for many types of company, being necessary to resort to multivariate cases. Besides, it is usually supposed that the observations are independent. However, the violation of this hypothesis indicates the existence of autocorrelation in the process. In this work, by a basic quantitative approach for an exploratory and experimental research, the study target are the multivariate autocorrelated control charts, using Hotteling T². The ARL values were collected by simulations of a computational program on FORTRAN language, with objective of studying the charts properties, in addition to compare with the

Condensational growth of atmospheric aerosol particles in an expanding water saturated air flow

Aerosol particles and water vapour are two important constituents of the atmosphere. Their interaction, i.e. thecondensation of water vapour on particles, brings about the formation of cloud, fog, and raindrops, causing the water cycle on the earth, and being responsible for climate changes. Understanding the roles of water vapour and aerosol particles in this interaction has become an essential part of understanding the atmosphere. In this work, the heterogeneous nucleation on pre-existing aerosol particles by the condensation of water vapour in theflow of a capillary nozzle was investigated. Theoretical and numerical modelling as well as experiments on thiscondensation process were included. Based on reasonable results from the theoretical and numerical modelling, an idea of designing a new nozzle condensation nucleus counter (Nozzle-CNC), that is to utilise the capillary nozzle to create an expanding water saturated air flow, was then put forward and various experiments were carried out with this Nozzle-CNC under different experimental conditions. Firstly, the air stream in the long capillary nozzle with inner diameter of 1.0~mm was modelled as a steady, compressible and heat-conducting turbulence flow by CFX-FLOW3D computational program. An adiabatic and isentropic cooling in the nozzle was found. A supersaturation in the nozzle can be created if the inlet flow is water saturated, and its value depends principally on flow velocity or flow rate through the nozzle. Secondly, a particle condensational growth model in air stream was developed. An extended Mason's diffusion growthequation with size correction for particles beyond the continuum regime and with the correction for a certain particle Reynolds number in an accelerating state was given. The modelling results show the rapid condensational growth of aerosol particles, especially for fine size particles, in the nozzle stream, which, on the one hand, may induce evident `over-sizing' and `over-numbering' effects in aerosol measurements as nozzle designs are widely employed for producing accelerating and focused aerosol beams in aerosol instruments like optical particle counter (OPC) and aerodynamical particle sizer (APS). It can, on the other hand, be applied in constructing the Nozzle-CNC. Thirdly, based on the optimisation of theoretical and numerical results, the new Nozzle-CNC was built. Under various experimental conditions such as flow rate, ambient temperature, and the fraction of aerosol in the total flow, experiments with this instrument were carried out. An interesting exponential relation between the saturation in the nozzle and the number concentration of atmospheric nuclei, including hygroscopic nuclei (HN), cloud condensation nuclei (CCN), and traditionally measured atmospheric condensation nuclei (CN), was found. This relation differs from the relation for the number concentration of CCN obtained by other researchers. The minimum detectable size of this Nozzle-CNC is 0.04?m. Although further improvements are still needed, this Nozzle-CNC, in comparison with other CNCs, has severaladvantages such as no condensation delay as particles larger than the critical size grow simultaneously, low diffusion losses of particles, little water condensation at the inner wall of the instrument, and adjustable saturation --- therefore the wide counting region, as well as no calibration compared to non-water condensation substances.

The trimer-of-hairpins motif in membrane fusion: Visna virus

Structural studies of viral membrane fusion proteins suggest that a “trimer-of-hairpins” motif plays a critical role in the membrane fusion process of many enveloped viruses. In this motif, a coiled coil (formed by homotrimeric association of the N-terminal regions of the protein) is surrounded by three C-terminal regions that pack against the coiled coil in an oblique antiparallel manner. The resulting trimer-of-hairpins structure serves to bring the viral and cellular membranes together for fusion. learncoil-vmf, a computational program developed to recognize coiled coil-like regions that form the trimer-of-hairpins motif, predicts these regions in the membrane fusion protein of the Visna virus. Peptides corresponding to the computationally identified sequences were synthesized, and the soluble core of the Visna membrane fusion protein was reconstituted in solution. Its crystal structure at 1.5-Å resolution demonstrates that a trimer-of-hairpins structure is formed. Remarkably, despite less than 23% sequence identity, the ectodomains in Visna and HIV-1 envelope glycoproteins show detailed structural conservation, especially within the area of a hydrophobic pocket in the central coiled coil currently being targeted for the development of new anti-HIV drugs.

XSophe, a computer simulation software suite for the analysis of electron paramagnetic resonance spectra

The XSophe computer simulation software suite consisting of a daemon, the XSophe interface and the computational program Sophe is a state of the art package for the simulation of electron paramagnetic resonance spectra. The Sophe program performs the computer simulation and includes a number of new technologies including; the SOPHE partition and interpolation schemes, a field segmentation algorithm, homotopy, parallelisation and spectral optimisation. The SOPHE partition and interpolation scheme along with a field segmentation algorithm greatly increases the speed of simulations for most systems. Multidimensional homotopy provides an efficient method for accurately tracing energy levels and hence tracing transitions in the presence of energy level anticrossings and looping transitions and allowing computer simulations in frequency space. Recent enhancements to Sophe include the generalised treatment of distributions of orientational parameters, termed the mosaic misorientation linewidth model and a faster more efficient algorithm for the calculation of resonant field positions and transition probabilities. For complex systems the parallelisation enables the simulation of these systems on a parallel computer and the optimisation algorithms in the suite provide the experimentalist with the possibility of finding the spin Hamiltonian parameters in a systematic manner rather than a trial-and-error process. The XSophe software suite has been used to simulate multifrequency EPR spectra (200 MHz to 6 00 GHz) from isolated spin systems (S > ~½) and coupled centres (Si, Sj _> I/2). Griffin, M.; Muys, A.; Noble, C.; Wang, D.; Eldershaw, C.; Gates, K.E.; Burrage, K.; Hanson, G.R."XSophe, a Computer Simulation Software Suite for the Analysis of Electron Paramagnetic Resonance Spectra", 1999, Mol. Phys. Rep., 26, 60-84.

Strand Analysis, a free online program for the computational identification of the best RNA interference (RNAi) targets based on Gibbs free energy

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

Computational evaluation of flexural toughness of FRC and fracture properties of plain concrete

In this paper, a computational tool concerning the computation of flexural and fracture toughness of cement based composites is presented. Firstly, RILEM`s (Reunion Internationale des Laboratoires d`Essais de Materiaux) recommendations related to the analysis of FRC in three-point bend tests are discussed in their relevant aspects regarding the computational implementations. The determination of other mechanical properties such as the Young modulus has been added to the program. Taking this into account, a new formulation based on displacements is used. In the second part of the paper, the determination of fracture properties of concrete, such as the fracture energy, G(F) , and the fracture toughness, K-IC(S), is discussed regarding the computational strategies used in the implementations. Several features whereby anterior data can be reanalyzed, obtained from other standards and recommendations, have been incorporated into the program, therefore allowing comparative studies and back analysis activities.

Bellerophon: a program to detect chimeric sequences in multiple sequence alignments

Bellerophon is a program for detecting chimeric sequences in multiple sequence datasets by an adaption of partial treeing analysis. Bellerophon was specifically developed to detect 16S rRNA gene chimeras in PCR-clone libraries of environmental samples but can be applied to other nucleotide sequence alignments.

CXTANNEAL: an improved program for estimating solute transport parameters

CXTANNEAL is a program for analysing contaminant transport in soils. The code, written in Fortran 77, is a modified version of CXTFIT, a commonly used package for estimating solute transport parameters in soils. The improvement of the present code is that it includes simulated annealing as the optimization technique for curve fitting. Tests with hypothetical data show that CXTANNEAL performs better than the original code in searching for optimal parameter estimates. To reduce the computational time, a parallel version of CXTANNEAL (CXTANNEAL_P) was also developed. (C) 1999 Elsevier Science Ltd. All rights reserved.

Inexact restoration approaches to solve mathematical program with complementarity constraints

Mathematical Program with Complementarity Constraints (MPCC) finds applica- tion in many fields. As the complementarity constraints fail the standard Linear In- dependence Constraint Qualification (LICQ) or the Mangasarian-Fromovitz constraint qualification (MFCQ), at any feasible point, the nonlinear programming theory may not be directly applied to MPCC. However, the MPCC can be reformulated as NLP problem and solved by nonlinear programming techniques. One of them, the Inexact Restoration (IR) approach, performs two independent phases in each iteration - the feasibility and the optimality phases. This work presents two versions of an IR algorithm to solve MPCC. In the feasibility phase two strategies were implemented, depending on the constraints features. One gives more importance to the complementarity constraints, while the other considers the priority of equality and inequality constraints neglecting the complementarity ones. The optimality phase uses the same approach for both algorithm versions. The algorithms were implemented in MATLAB and the test problems are from MACMPEC collection.