Introdução às técnicas de reflexão especular e reflexão-absorção no infravermelho: (1) reflexão especular

This paper is the first part of an article aimed to present theoretical basis as well as some applications of two infrared reflection techniques: specular reflection and reflection-absorption. It is emphasyzed how the Kramers-Krönig analysis of reflection data can be useful in both retrieving optical constants and making spectral analysis possible. Examples of vitreous, powdered and liquid samples are given.

Introdução às técnicas de reflexão especular e de reflexão-absorção no infravermelho: (2) reflexão-absorção

This paper is the second part of an article aimed to present theoretical basis as well as some applications of two infrared reflection techniques: specular reflection and reflection-absorption. It is emphasyzed how much spectral simulation can aid spectral analysis. The usefulness of reflection-absorption spectroscopy as a thin film caracterization technique is stressed. Optical effects such as LO-TO splittings and their observation as Berreman effect are also addressed.

Computação em química teórica: informações técnicas

The purpose of this work is to demonstrate the usefulness of low cost high performance computers. It is presented technics and software packages used by computational chemists. Access to high-performance computing power remains crucial for many computational quantum chemistry. So, this work introduces the concept of PC cluster, an economical computing plataform.

Estudio de las técnicas de reconocimiento facial en obras de arte a través de la visión por computador

El objetivo de esta investigación es comprobar la utilidad de las técnicas actuales de reconocimiento facial a través de la visión por computador en entornos museísticos. Para alcanzar este fin, he seguido las estrategias de diseño y creación para crear una aplicación que me permita posteriormente realizar una serie de experimentos, los cuales me proporcionarán los datos necesarios con los que evaluar la funcionalidad de estas técnicas existentes en obras de arte, en mi caso concretamente, sobre cuadros.

Estudo do biomaterial Ti-6Al-4V empregando-se técnicas eletroquímicas e XPS

The Ti-6Al-4V alloy used as biomaterial has been used over the last years. The literature shows controversies concerning the kind and the chemical composition of the film naturally and elctrochemically formed on the surface of the titanium alloy. The presente work studies the film composition before and after the electrochemical polarization tests using the x Ray photoelectron spectroscopy (XPS) technique. The results showed that the film naturally formed on the metallic surface is constituted of a variety of oxides which do not cover the whole surface of the metallic alloy and therefore, metallic Ti, Al and V can be found on the uncovered areas. The tests of XPS made after the polarization up to 4V (SCE) showed that the electrochemically formed film is constituted only of TiO2 and that the peak current observed around 1,5 V (SCE) is due to the oxidation of any kind of titanium oxide or the growth of the film.

Aplicação de técnicas eletroquímicas no estudo da dissolução oxidativa da covelita (CuS) por Thiobacillus ferrooxidans

Among the copper sulphides, chalcopyrite (CuFeS2), covellite (CuS) and chalcocite (Cu2S) are the most important source of minerals for copper mining industry. The acknowledge of behaviour of these sulphides related with bacterial leaching process are essential for optimization procedures. Despite of its importance, covellite has not deserved much interest of researchers regarding this matter. In this work it was studied the oxidation of covellite by the chemolithotrophic bacterium Thiobacillus ferrooxidans by using electrochemical techniques, such as open circuit potentials with the time and cyclic voltammetry. The experiments were carried out in acid medium (pH 1.8), containing or not Fe2+ as additional energy source, and in different periods of incubation; chemical controls were run in parallel. The results showed that a sulphur layer is formed spontaneously due the acid attack, covering the sulphide in the initial phase of incubation, blocking the sulphide oxidation. However, the bacterium was capable to oxidize this sulphur layer. In the presence of Fe2+ as supplemental energy source, the corrosion process was facilitated, because ocurred an indirect oxidation of covellite by Fe3+, which was produced by T. ferrooxidans oxidation of the Fe2+ added in the medium.

Técnicas para análise de desempenho de computadores

A series of open source benchmarks for computer performance analysis of personal computers with a focus on computational chemistry calculations is presented. The results returned by these tests are discussed and used to correlate with the actual performance of a set of computers available for research on two computing intensive fields of chemistry, quantum chemical and molecular simulation calculations.

Técnicas de análise do perfil de execução e otimização de programas em química computacional

In this paper we review the basic techniques of performance analysis within the UNIX environment that are relevant in computational chemistry, with particular emphasis on the execution profile using the gprof tool. Two case studies (in ab initio and molecular dynamics calculations) are presented in order to illustrate how execution profiling can be used to effectively identify bottlenecks and to guide source code optimization. Using these profiling and optimization techniques it was possible to obtain significant speedups (of up to 30%) in both cases.

Técnicas de caracterização para investigar interações no nível molecular em filmes de Langmuir e Langmuir-Blodgett (LB)

This paper discusses fundamental concepts for the characterization of Langmuir monolayers and Langmuir-Blodgett (LB) films, with emphasis on investigations of material properties at the molecular level. By way of illustration, results for phospholipid monolayers interacting with the drug dipyridamole are highlighted. These results were obtained with several techniques, including in situ grazing incidence X-ray diffraction, Fourier transform infrared (FTIR) spectroscopy, fluorescence microscopy, in addition to surface pressure and surface potential isotherms. Also mentioned are the difficulties in producing Langmuir and LB films from macromolecules, and how molecular-level interactions in mixed polymer LB films can be exploited in sensors.

Polímeros biomiméticos em química analítica. Parte 1: preparo e aplicações de MIP ("Molecularly Imprinted Polymers") em técnicas de extração e separação

MIPs are synthetic polymers that are used as biomimetic materials simulating the mechanism verified in natural entities such as antibodies and enzymes. Although MIPs have been successfully used as an outstanding tool for enhancing the selectivity or different analytical approaches, such as separation science and electrochemical and optical sensors, several parameters must be optimized during their synthesis. Therefore, the state-of-the-art of MIP production as well as the different polymerization methods are discussed. The potential selectivity of MIPs in the extraction and separation techniques focusing mainly on environmental, clinical and pharmaceutical samples as applications for analytical purposes is presented.

Utilização de técnicas eletroanalíticas na determinação de pesticidas em alimentos

The aim of this work is to discuss selected applications of electroanalytical techniques for the detection of pesticides in foods and beverages, published in the last ten years. The applications involved different working electrodes for the electroanalytical determination of pesticides, namely amperometric biosensors, cholinesterase-based biosensors, polymer-modified electrodes, ultramicroelectrodes and hanging mercury drop electrodes. They were used for several voltammetric and amperometric techniques in different analytical procedures for the detection and quantification of different classes of pesticides in different food matrices.

Integração de técnicas analíticas e proposta de experimentos para cursos de graduação em análise instrumental: uso de espectrômetro de absorção atômica para medidas de absorção molecular

Simple experiments are proposed for measuring molecular absorption of chromate and dichromate ions using an atomic absorption spectrometer. The experiments can help undergraduate students in instrumental analysis courses understand important aspects involving conceptual and instrumental similarities and differences between frequently used analytical techniques. Hollow cathode lamps were selected with wavelengths in the region of molecular absorption of chromate and dichromate. Calibration curves were obtained and the linear dynamic range was evaluated. Results were compared with those obtained in a molecular absorption spectrometer. The molar absorptivities obtained were also compared.

Terminologia para as técnicas analíticas de eletromigração em capilares

This is a contribution that presents a translation of the work "Terminology for Analytical Capillary Electromigration Techniques" by Riekkola and collaborators (Pure Appl. Chem., Vol. 76, No. 2, 443-451, 2004) from IUPAC© for the Portuguese Language. Additional terms that had not been defined in native Portuguese were included for the benefit of the local community. Additional notes were also included to clarify some important concepts and to highlight the differences between techniques.

Descrições de técnicas da química na produção de bens de acordo com os relatos dos naturalistas viajantes no Brasil colonial e imperial

European naturalists explored Brazil in long scientific expeditions and published accounts that make up a rich and still largely untapped historiographic source for the understanding of the history of chemistry. The production of indigo dye, the manufacture of limestone, extraction and purification of saltpeter and the production of salt are discussed. Lime was used to whitewash walls and, mixed with whale oil, as cement to glue stones in buildings of the colonial period. It was prepared by burning seashells in specifically designed ovens. Saltpeter was produced by reacting naturally occurring calcium and magnesium nitrate with potassium-rich wood ashes to yield KNO3. NaCl was obtained by evaporating seawater under the sun. Indigo, a native plant, was cultivated and processed to produce the renowned dye, which was exported to Europe.

Mapeamento das interações proteína-ligante através de técnicas de RMN de ¹H utilizando detecção do ligante

NMR is a valuable screening tool for the binding of ligands to proteins providing structural information on both protein and ligands and is thus largely applied to drug-discovery. Among the recent NMR techniques to probe weak binding protein-ligand complexes we have critically evaluated the advantages and disadvantages of STD (Saturation Transfer Difference), WaterLOGSY (Water Ligand Observation with Gradient Spectroscopy), NOE pumping and DOSY-NOESY (Diffusion-Ordered NOESY) using a mixture of BSA (bovine serum albumin) plus salicylic acid, caffeine, citric acid, adipic acid and D-glucose.