Estatística multivariada na discriminação de raças amazônicas de pupunheiras (Bactris gasipaes Kunth) em Manaus (Brasil)

As raças e populações de pupunheiras ao longo dos rios Amazonas e Solimões apresentam grande variabilidade genética ainda não totalmente caracterizada. Neste estudo, foram aplicadas técnicas estatísticas multivariadas a 15 descritores morfológicos numa tentativa de caracterizar, morfometricamente, três raças existentes ao longo da Bacia desses rios. As três análises em conjunto permitiram uma discriminação das raças, mostrando também que os descritores mais importantes nessa seleção foram: número de espigas, comprimento da ráquis, peso do fruto, espessura das cascas, facilidade para descascar os frutos, peso das cascas, sabor dos frutos, espessura da polpa, distância morfológica dos frutos e peso da semente.

Termodinâmica estatística de líquidos com o método de Monte Carlo. I. Metodologia

Statistical mechanics Monte Carlo simulation is reviewed as a formalism to study thermodynamic properties of liquids. Considering the importance of free energy changes in chemical processes, the thermodynamic perturbation theory implemented in the Monte Carlo method is discussed. The representation of molecular interaction by the Lennard-Jones and Coulomb potential functions is also discussed. Charges derived from quantum molecular electrostatic potential are also discussed as an useful methodology to generate an adequate set of partial charges to be used in liquid simulation.

Termodinâmica estatística de líquidos com o método de Monte Carlo. II. O líquido clorofórmio

Thermodynamic properties and radial distribution functions for liquid chloroform were calculated using the Monte Carlo method implemented with Metropolis algorithm in the NpT ensemble at 298 K and 1 atm. A five site model was developed to represent the chloroform molecules. A force field composed by Lennard-Jones and Coulomb potential functions was used to calculate the intermolecular energy. The partial charges needed to represent the Coulombic interactions were obtained from quantum chemical ab initio calculations. The Lennard-Jones parameters were adjusted to reproduce experimental values for density and enthalpy of vaporization for pure liquid. All thermodynamic results are in excelent agreement with experimental data. The correlation functions calculated are in good accordance with theoretical results avaliable in the literature. The free energy for solvating one chloroform molecule into its own liquid at 298 K and 1 atm was computed as an additional test of the potential model. The result obtained compares well with the experimental value. The medium effects on cis/trans convertion of a hypotetical solute in water TIP4P and chloroform solvents were also accomplished. The results obtained from this investigation are in agreement with estimates of the continuous theory of solvation.

Metodologia para obtenção de parâmetros de mecânica molecular aplicados a compostos de coordenação

A methodology is presented to obtain force field parameters to be used in molecular mechanics. The case of Ru(II) is investigated and the parameters obtained, specially its covalent radii, are employed to model Ru(II) coordination compound. The combined use of molecular mechanics with ab initio methods allowed us to predict the metal-ligand stretching force constant for Ru(II) coordination compounds.

Comparação de duas metodologias de amostragem atmosférica com ferramenta estatística não paramétrica

In atmospheric aerosol sampling, it is inevitable that the air that carries particles is in motion, as a result of both externally driven wind and the sucking action of the sampler itself. High or low air flow sampling speeds may lead to significant particle size bias. The objective of this work is the validation of measurements enabling the comparison of species concentration from both air flow sampling techniques. The presence of several outliers and increase of residuals with concentration becomes obvious, requiring non-parametric methods, recommended for the handling of data which may not be normally distributed. This way, conversion factors are obtained for each of the various species under study using Kendall regression.

Análise estatística e optimização de perfis de redução termoprogramada (TPR)

The effect of operational variables and their interaction in TPR profiles was studied using a fractional factorial experimental design. The heating rate and the reducing agent concentration were found to be the most important variables determining the resolution and sensitivity of the technique. They showed opposite effects. Therefore, they should be manipulated preferentially in order to obtain optimized TPR profiles. The effect of sample particle size was also investigated. The tests were carried out within a Cu/Zn/Al2O3 catalyst used for the water-gas shift reaction that presented two distinct species of Cu2+ in TPR profiles.

Hidrocarbonetos policíclicos aromáticos como traçadores da queima de cana-de-açúcar: uma abordagem estatística

In this study atmospheric particulates of PAHs were measured in Araraquara, Piracicaba and São Paulo in July 2003 (sugarcane harvest season in Araraquara and Piracicaba) and in Araraquara in March of 2003. The results were normalized to the total PAH concentrations. Comparison among the sites and principal component analysis (PCA) were used to investigate possible tracers of emission. Fluoranthene and pyrene concentrations were higher in Piracicaba and Araraquara samples. These PAH were also responsible for the largest negative loadings on the second principal component and account for the negative scores and for the formation of the Araraquara and Piracicaba group.

Resistência mecânica de hidrogéis termo-sensíveis constituídos de Alginato-Ca2+ / PNIPAAm, tipo Semi-IPN

Thermosensitive hydrogels were synthesized using alginate-Ca2+ in association with a thermosensitive polymer, such as PNIPAAm. The mechanical properties of the hydrogels were determined measuring the maximum tension of deformation. With the increase of the temperature by 25 to 40 ºC above the LCST the chains of PNIPAAm collapsed, dragging the alginate net and diminishing the size of the pores. The decrease in the size of the pores of the hydrogel was followed by an increase in the mechanicals resistance of the material.

Análise dinâmico-mecânica: aplicações em filmes comestíveis

Edible films are thin materials based on biopolymers and food additives. The aim of this work is a review on the application of dynamic mechanical analysis in edible film technology. After a brief review of the linear visco-elasticity theory, a description of some practical aspects related to dynamic mechanical analysis, such as sample fixation and sample dehydration during analysis and types and modes of tests are presented. Thus, the use of temperature scanning analysis for glass transition and for plasticizer-biopolymer compatibility studies and frequency scanning tests, less common in edible film technology, are critically reviewed.

Nanocompósitos cerâmicos a partir do processo de moagem mecânica de alta energia

Pb/Ti, Sn and Mg-based nanocomposite materials were prepared by the high-energy mechanical milling of commercial powders. The surface of these ceramic compounds was strongly influenced by the doping, diameter of the milling spheres and time of the mechanical milling (amorphization process). Such milling leads to the formation of nanocrystalline materials. The mechanical processing parameters of these compounds were investigated through Brunauer, Emmett and Teller isotherms, wide angle X-ray diffraction, transmission electron microscopy and CO2 adsorption.

Estatística aplicada à química: dez dúvidas comuns

Ten common doubts of chemistry students and professionals about their statistical applications are discussed. The use of the N-1 denominator instead of N is described for the standard deviation. The statistical meaning of the denominators of the root mean square error of calibration (RMSEC) and root mean square error of validation (RMSEV) are given for researchers using multivariate calibration methods. The reason why scientists and engineers use the average instead of the median is explained. Several problematic aspects about regression and correlation are treated. The popular use of triplicate experiments in teaching and research laboratories is seen to have its origin in statistical confidence intervals. Nonparametric statistics and bootstrapping methods round out the discussion.

Efeito da ativação mecânica de uma formulação de talco/caulim/alumina sobre o mecanismo e a cinética de formação de cordierita

In this study, the influence of mechanical activation by intensive ball milling of a stoichiometric mixture of talc, kaolin, and alumina on the mechanism and kinetics of cordierite (2MgO·2Al2O3·5SiO2) formation was evaluated. The raw materials were characterized by chemical analysis, X-ray diffraction (XRD), laser diffraction, and helium pycnometry. The kinetics and mechanism of cordierite formation were studied by XRD, differential thermal analysis, and dilatometry in order to describe the phase formation as a function of temperature (1000-1400 ºC), time of thermochemical treatment (0-4 h), and grinding time of the mixture (0-45 min). Finally, the optimal conditions of the thermochemical treatment that ensured the formation of cordierite were determined: milling time of 45 min and thermal treatment at 1280 ºC for 1 h.

Caracterização mecânica e estrutural de um dispositivo PDLC baseado em hidrogéis de PAAm e cristal líquido liotrópico LP/DeOH/H2O

In this work, a novel device based on polyacrylamide (PAAm) hydrogels and KL - DeOH - H2O lyotropic liquid crystal (LLC), with potential for application as Polymer Dispersed Liquid Crystals (PDLC), was proposed and its properties characterized. The confinement of LLC promoted significant changes in spectroscopic, morphological, optical, hydrophilic, structural and mechanical properties due to the interaction between the LLC-PAAm matrix and entropic parameter changes. The mechanical and structural properties can be controlled by adjusting AAm, temperature and presence of LLC, which can be useful for technological applications of these systems in optical devices.

Epidemiologia e estatística: integrando ensino, pesquisa, serviço e comunidade

O novo modelo de saúde brasileiro exige médicos dotados de visão social abrangente e capacitados para prestar à comunidade cuidados permanentes e resolutivos, bem como profissionais críticos diante da tomada de decisões. Este relato descreve uma experiência estratégica de ensino de epidemiologia e bioestatística no curso de Medicina, cuja construção do processo foi centrada no educando, que foi o agente dos conhecimentos adquiridos, por meio da produção de informações e da pesquisa na comunidade ou nos serviços de saúde. Esta estratégia resultou na integração e interdisciplinaridade acadêmica, contribuindo para a compreensão de assuntos clínicos considerando a abordagem epidemiológica e estatística. Os acadêmicos despertaram para a importância da produção científica e da construção do currículo profissional ainda na fase acadêmica, sendo capazes de identificar problemas locais e direcionar as intervenções, e reconhecer que isto representa um dos objetivos mais importantes da pesquisa em saúde. Os resultados indicam que a epidemiologia e a bioestatística podem ser trabalhadas no curso de Medicina com o mesmo sucesso de outras disciplinas da clínica, desde que seja favorecida a aprendizagem significativa dos acadêmicos.

Influência do tratamento térmico do resíduo sólido industrial (Grits) na resistência mecânica de um latossolo para pavimentos de estradas florestais

Em estudos que envolvem o tratamento de solos com aditivos químicos com fins rodoviários, merecem especial importância aquelas pesquisas orientadas no sentido de descobrir novos meios de torná-los mais econômicos e, ao mesmo tempo, mais resistentes. No presente trabalho, o resíduo sólido industrial Grits, oriundo do processo de fabricação de papel e celulose, foi aplicado a um latossolo denominado ETA, característico da microrregião de Viçosa, Minas Gerais, Brasil, com o intuito de melhorar suas características mecânicas para sua aplicação em pavimentos de estradas florestais. O Grits, após receber tratamento térmico a 200, 300, 400, 500 e 600 ºC, em mufla, foi misturado no teor de 10%, em peso, ao solo anteriormente citado. Parâmetros geotécnicos, característicos dos ensaios de compactação e resistência à compressão simples, foram utilizados para avaliar o efeito do tratamento térmico nas misturas solo+10% Grits. Os resultados indicaram que o Grits tem potencial para estabilização de solos de pavimentos de estradas florestais, sendo o melhor resultado alcançado para o Grits tratado a 600 ºC, pois houve ganhos de resistência mecânica.