Utilização de modelos físico-químicos de adsorção no estudo do comportamento do cobre em solos argilosos

It was evaluated the applicability of Langmuir, Freundlich and Temkin models to copper adsorption in three classes of soils. Fractions of each soil were added to test tubes containing growing concentrations of the metal in solution. The tubes were shaken and the copper concentrations were determined in the extracts by atomic absorption spectrometry (AAS). The models offered a good fit for the experimental data indicating that presence of silicated clay had high influence on copper sorption. The Langmuir isotherm showed high influence of the organic matter in the absorption phenomenon. It was evidenced the importance of further studies related to Temkin model.

Análise conformacional de modelos de lignina

The conformational equilibrium for two 5,5' biphenyl lignin models have been analyzed using a quantum mechanical semiempirical method. The gas phase and solution structures are discussed based on the NMR and X-ray experimental data. The results obtained showed that the observed conformations are solvent-dependent, being the geometries and the thermodynamic properties correlated with the experimental information. This study shows how a systematic theoretical conformational analysis can help to understand chemical processes at a molecular level.

Validação lateral em relações quantitativas entre estrutura e atividade farmacológica, QSAR

The comparative QSAR is a tool for validating any statistical model that seems to be reasonable in describing an interaction between a bioactive new chemical entity, BIONCE, and the biological system. In order to deeper the understanding of the relationships and the meaning of parameters within the model it is necessary some kind of lateral validation. This validation can be accomplished by chemical procedures using physicochemical organic reactions and by means of biological systems. In this paper we review some of such comparisons and also present a lateral validation between the same set of antimicrobial hydrazides acting against Saccharomyces cerevisiae yeast and Escherichia coli bacterium cells. QSARs are presented to shed light in this important way of stating that the QSAR model is not the endpoint, but the beginning.

Patrimonio cultural y turismo: nuevos modelos de promoción vía Internet

Desde Estambul a Barcelona, de Almería a Niza, de Venecia a Túnez, de Atenas a Alejandría, de la India a la China, el mundo ofrece una actividad cultural rica y muy variada. Los turistas que lo recorren desean impregnarse de ella. Parece como si el sector turístico no haya sido capaz de organizarse y desarrollar un proyecto común de turismo cultural que hermane todas estas posibilidades. Quizá en un futuro, con el uso de las nuevas tecnologías se puedan proponer viajes virtuales por el patrimonio cultural del mediterráneo como preámbulo y estimulo de posibles viajes reales

Aplicação de alguns modelos quimiométricos à espectroscopia de fluorescência de raios-X de energia dispersiva

The objective of this work was to accomplish the simultaneous determination of some chemical elements by Energy Dispersive X-ray Fluorescence (EDXRF) Spectroscopy through multivariate calibration in several sample types. The multivariate calibration models were: Back Propagation neural network, Levemberg-Marquardt neural network and Radial Basis Function neural network, fuzzy modeling and Partial Least Squares Regression. The samples were soil standards, plant standards, and mixtures of lead and sulfur salts diluted in silica. The smallest Root Mean Square errors (RMS) were obtained with Back Propagation neural networks, which solved main EDXRF problems in a better way.

Validação de metodologia analítica para doseamento de soluções de lapachol por CLAE

Lapachol is a naphthoquinone found in several species of the Bignoniaceae family possessing mainly anticancer activity. The present work consists of the development and validation of analytical methodology for lapachol and its preparations. The results here obtained show that lapachol has a low quantification limit, that the analytical methodology is accurate, reproducible, robust and linear over the concentration range 0.5-100 µg/mL of lapachol.

O uso de pseudopotenciais e modelos HF/MP2/DFT na previsão de freqüências vibracionais em complexos metálicos

Four different pseudopotentials and three methodologies were employed in the calculation of the geometry and the frequencies of metal complexes like [M(NH3)2X2] [X=halogen, M=Zn, Cd], and [Hg(NH3)2]Cl2. The vibrational assignments were carefully checked and compared to the theoretically calculated ones. Graphical procedures were employed to estimate family errors and their average behavior. The calculated results show the SBK-X basis set with the best results for the geometries and calculated frequencies, for individual species and statistical results. Its use is recommend, mainly if the neighborhood atoms are described with similar pseudopotentials. Excellent results were also obtained with the Hay and Wadt pseudopotential.

Validação do método de determinação simultânea dos íons brometo e bromato por cromatografia iônica em águas de consumo humano

European Directive (98/83/CE), compulsory after 2008, states that bromate in drinking water must be controlled at levels below 10 mg L-1. Supporting implementation of the Directive, the European Comission has established project SMT4-CT96 2134, in collaboration with various european institutions, aiming at the identification of the interferents to the current analytical method (Ionic Chromatography with Conductimetric Detection - IC/CD), their removal and the automation of pre-treatment and injection steps, as well as the development of alternative methods. EPAL, responsible for the water supply to a great deal of Portuguese regions, has taken steps to meet these requirements. Although not part of such project, this work (the result of a project conducted under a protocol of collaboration between EPAL SA and FCUL - Faculty of Sciences, University of Lisbon), reports on studies of usefulness to laboratories planning to monitor bromate in ozone treated waters, in conditions different from those described in EPA 300.1. Simultaneous determination of bromide is justified by its role as bromate precursor.

Estudo de aerossóis atmosféricos e aplicação de modelos numéricos

The main purpose of the present work is to study the concentration of atmospheric particles (PM10 and PM2.5) in the Candiota (RS) region using HV PM10 and dichotomous samplers. Four sampling sites at a distance of 50 km from the emission source were selected: Aceguá, Aeroporto, 8 de Agosto and Pedras Altas. Samples were collected from December 2000 to December 2001. The values obtained with the ISCST (Industrial Source Complex Term) model and with the samplers were compared on January 21st, April 5th, July 14th, August 1st, and October 13th 2001, and are representative of frontal systems occurring in the study area.

Validação em métodos cromatográficos e eletroforéticos

The validation of an analytical method is fundamental to implementing a quality control system in any analytical laboratory. As the separation techniques, GC, HPLC and CE, are often the principal tools used in such determinations, procedure validation is a necessity. The objective of this review is to describe the main aspects of validation in chromatographic and electrophoretic analysis, showing, in a general way, the similarities and differences between the guidelines established by the different Brazilian and international regulatory agencies.

Propriedades eletrônicas e estruturais do PbTiO3: teoria do funcional de densidade aplicada a modelos periódicos

Calculations based on density functional theory at the B3LYP hybrid functional level applied to periodic models have been performed to characterize the structural and electronic properties of PbTiO3. Two different slab terminations (PbO and TiO2) have been considered to obtain and discuss the results of band structure, density of states, charge distribution on bulk and surface relaxation. It is observed that the relaxation processes are most prominent for the Ti and Pb surface atoms. The electron density maps confirm the partial covalent character of the Ti-O bonds. The calculated optical band gap and other results are in agreement with experimental data.

Aplicación de algunos modelos de series temporales al mercado de la electricidad en España

Hoy día, todo el mundo tiene un ojo puesto en el Mercado Eléctrico en nuestro país. No existe duda alguna sobre la importancia que tiene el comportamiento de la demanda eléctrica. Una de las peculiaridades de la electricidad que producimos, es que hoy por hoy, no existen aún métodos lo suficientemente efectivos para almacenarla, al menos en grandes cantidades. Por consiguiente, la cantidad demandada y la ofertada/producida deben casar de manera casi perfecta. Debido a estas razones, es bastante interesante tratar de predecir el comportamiento futuro de la demanda, estudiando una posible tendencia y/o estacionalidad. Profundizando más en los datos históricos de las demandas; es relativamente sencillo descubrir la gran influencia que la temperatura ambiente, laboralidad o la actividad económica tienen sobre la respuesta de la demanda. Una vez teniendo todo esto claro, podemos decidir cuál es el mejor método para aplicarlo en este tipo de series temporales. Para este fin, los métodos de análisis más comunes han sido presentados y explicados, poniendo de relieve sus principales características, así como sus aplicaciones. Los métodos en los que se ha centrado este proyecto son en los modelos de alisado y medias móviles. Por último, se ha buscado una relación entre la demanda eléctrica peninsular y el precio final que pagamos por la luz.

Modelos para dispersão Raman em polímeros conjugados

Raman dispersion refers to the dependence of the position of Raman bands on the energy of the exciting radiation. In this work, the three main models currently used to explain this phenomenon (Conjugated Length Model, Amplitude Mode Model and Effective Conjugation Coordinate Model) are discussed. Raman dispersion is a consequence of pi electron delocalization, but each model describes in a different way how pi electron delocalization affects the position of Raman bands. Here the features, qualities and problems of the three models are highlighted.

Comparación de la capacidad predictiva de los modelos de coeficientes fijos frente a variables en los modelos econométricos regionales: un análisis para Cataluña

Durante las últimas décadas se ha producido un creciente interés en nuestro país en relación a las economías regionales dada la necesidad de los gobiernos regionales de obtener información sobre sus economías para así llevar a cabo actuaciones de política económica más efectivas y eficientes. En este marco, los modelos econométricos constituyen una herramienta de utilidad puesto que ofrecen información sobre las relaciones estructurales que se dan en una economía y permiten predecir su evolución. Sin embargo, la utilización de dichos modelos con finalidad predictiva se enfrenta al inconveniente de la elevada inestabilidad a corto plazo que se produce en las relaciones entre variables económicas a nivel regional. Por este motivo, en el presente trabajo se propone la utilización de un modelo de coeficientes variables para recoger dicha inestabilidad y mejorar las predicciones sobre la evolución de las variables del bloque de producción de la economía catalana. Para contrastar la mejora obtenida a partir de la aplicación de dicho modelo, se compara su capacidad predictiva con la de un modelo de coeficientes fijos. Los resultados muestran un mejor comportamiento del modelo de coeficientes variables frente al modelo de coeficientes fijos.

Modelos contínuos do solvente: fundamentos

Continuum solvation models are nowadays widely used in the modeling of solvent effects and the range of applications goes from the calculation of partition coefficients to chemical reactions in solution. The present work presents a detailed explanation of the physical foundations of continuum models. We discuss the polarization of a dielectric and its representation through the volume and surface polarization charges. The Poisson equation for a dielectric was obtained and we have also derived and discuss the apparent surface charge method and its application for free energy of solvation calculations.