Termodinâmica do enovelamento de cadeias heteropoliméricas através do algoritmo de Wang-Landau

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Método de Wang-Landau para sequenciamento de aminoácidos em estrutura nativa de proteínas em modelos de rede

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Estudo dos aspectos eletrostáticos da interação entre polieletrólitos e macroíons

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

Comparação entre os estimadores de mínimos quadrados ordinários e mínimos desvios absolutos em modelos de regressão linear simples -: uma aplicação na energia na agricultura

Pós-graduação em Agronomia (Energia na Agricultura) - FCA

Modelo enxuto de gerenciamento multiprojetos baseado na corrente crítica

Pós-graduação em Engenharia Mecânica - FEG

Visualização do funil de enovelamento de proteínas

Pós-graduação em Biofísica Molecular - IBILCE

Reconfiguração de sistemas de distribuição utilizando metaheurísticas e critérios de confiabilidade

In an ever more competitive environment, power distribution companies must satisfy two conflicting objectives: minimizing investment costs and the satisfaction of reliability targets. The network reconfiguration of a distribution system is a technique that well adapts to this new deregulated environment for it allows improvement of reliability indices only opening and closing switches, without the onus involved in acquiring new equipment. Due to combinatorial explosion problem characteristic, in the solution are employed metaheuristics methods, which converge to optimal or quasi-optimal solutions, but with a high computational effort. As the main objective of this work is to find the best configuration(s) of the distribution system with the best levels of reliability, the objective function used in the metaheuristics is to minimize the LOLC - Loss Of Load Cost, which is associated with both, number and duration of electric power interruptions. Several metaheuristics techniques are tested, and the tabu search has proven to be most appropriate to solve the proposed problem. To characterize computationally the problem of the switches reconfiguring was developed a vector model (with integers) of the representation of the switches, where each normally open switch is associated with a group of normally closed switches. In this model simplifications have been introduced to reduce computational time and restrictions were made to exclude solutions that do not supply energy to any load point of the system. To check violation of the voltage and loading criteria a study of power flow for the ten best solutions is performed. Also for the ten best solutions a reliability evaluation using Monte Carlo sequential simulation is performed, where it is possible to obtain the probability distributions of the indices and thus calculate the risk of paying penalty due to not meeting the goals. Finally, the methodology is applied in a real Brazilian distribution network, and the results are discussed.

Critical adsorption of polyelectrolytes onto charged Janus nanospheres

Based on extensive Monte Carlo simulations and analytical considerations we study the electrostatically driven adsorption of flexible polyelectrolyte chains onto charged Janus nanospheres. These net-neutral colloids are composed of two equally but oppositely charged hemispheres. The critical binding conditions for polyelectrolyte chains are analysed as function of the radius of the Janus particle and its surface charge density, as well as the salt concentration in the ambient solution. Specifically for the adsorption of finite-length polyelectrolyte chains onto Janus nanoparticles, we demonstrate that the critical adsorption conditions drastically differ when the size of the Janus particle or the screening length of the electrolyte are varied. We compare the scaling laws obtained for the adsorption-desorption threshold to the known results for uniformly charged spherical particles, observing significant disparities. We also contrast the changes to the polyelectrolyte chain conformations close to the surface of the Janus nanoparticles as compared to those for simple spherical particles. Finally, we discuss experimentally relevant physicochemical systems for which our simulations results may become important. In particular, we observe similar trends with polyelectrolyte complexation with oppositely but heterogeneously charged proteins.

Adsorption of pH-responsive polyelectrolyte chains onto spherical macroions

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

New likelihoods for shape analysis

We introduce a new kind of likelihood function based on the sequence of moments of the data distribution. Both binned and unbinned data samples are discussed, and the multivariate case is also derived. Building on this approach we lay out the formalism of shape analysis for signal searches. In addition to moment-based likelihoods, standard likelihoods and approximate statistical tests are provided. Enough material is included to make the paper self-contained from the perspective of shape analysis. We argue that the moment-based likelihoods can advantageously replace unbinned standard likelihoods for the search of nonlocal signals, by avoiding the step of fitting Monte Carlo generated distributions. This benefit increases with the number of variables simultaneously analyzed. The moment-based signal search is exemplified and tested in various 1D toy models mimicking typical high-energy signal-background configurations. Moment-based techniques should be particularly appropriate for the searches for effective operators at the LHC.

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.

Computer simulation of configurational properties of partially ionized polyelectrolytes

Monte Carlo simulation methods were used in order to study the conformational properties of partially ionized polyelectrolyte chains with Debye-Hückel screening in 1:1 electrolyte solution at room temperature. Configurational properties such as the distributions of probability for the square end to end distances, for the square radii of gyration and for the angles between polyion bonds were investigated as a function of the chain ionization and the salt concentration. © 1993.

A avaliação da efetividade de um modelo de intervenção breve (método BASICS) para o uso de risco de álcool em estudantes do ensino médio

Pós-graduação em Saúde Coletiva - FMB

Aplicação do valor presente ajustado (APV) para avaliação do fluxo de caixa de uma empresa do setor automotivo no sistema inovar auto

The automobile industry shows relevance inside the Brazilian industrial scenario since it contributes with the development of a significant chain of supply, distributors, workshops, publicity agencies and insurance companies in the internal market, aside from being one of the five biggest worldwide market. Thereby, the federal government decreed in Dec, 17th 2012 by Law nº 12.715 the Inovar-Auto Program. As the Adjusted Present Value (APV) is highly recommended, although not yet widespread to public politics of tax reduction, this work intends to apply the APV method on the cash flow analysis of an automobile sector's company, which has recently installed in national territory and wants to rely with governmental incentives proposed by Inovar-Auto Program. The developed work evaluates the company's current cash flow stochastically from mathematical modeling of variables such as price, demand and interest rate through probability distributions with the assist of Crystal Ball software, a Microsoft Excel Add-in, generating different scenarios from Monte Carlo Simulation. As results probabilities situations have been evaluated until the end of the Inovar-Auto's conducted period, in 2017. Beside APV others indicator such as Internal Rate of Return (IRR) and payback period were estimated for the investment project. For APV a sampling distribution with only 0.057% of risk, IRR of 29% were obtained and estimated project payback period was 4.13 years

Estudo da viabilidade de implantação do INOVAR-AUTO utilizando o método do fluxo de caixa sob risco

The automobile industry has a growing importance in the Brazilian economic environment. The industry moves a huge chain that encompasses manufacturers, suppliers of raw materials, auto parts dealers, gas stations, insurance companies, repair shops, tire stores, media companies, advertising agencies, among others. Because of this importance in the current economic environment in Brazil, the federal government, through Law No. 12715 of 17 December 2012 established a Program for the Promotion of Innovation and Densification in the Productive Chain of Motor Vehicles called INOVAR-AUTO in order to support technological development, innovation, safety, environmental protection, energy efficiency and quality of cars, trucks, buses and auto parts. The specific purpose of this study, a simulation for discussion of the viability of the program implementation using the Monte Carlo Simulation combined with the Cash-Flow-at-Risk was performed. To this end, an exploratory and documentary literature on the subject was held as well as a case study in a automobile company of Japanese origin