Componentes voláteis do café torrado. Parte I: compostos heterocíclicos

A review of heterocyclic compounds in roasted coffee is presented. The contents, precursors and sensorial properties of furans, pyrroles, oxazoles, thiazoles, thiophenes, pyrazines and pyridines are discussed. The impact heterocyclic compounds of coffee aroma are described.

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.

Prêmio Nobel de Química em 1998: Walter Kohn e John A. Pople

A résumé of the evolution of quantum chemistry methodologies is presented. The pioneering contributions of John A. Pople and Water Kohn, the 1998 Nobel Prize Laureates in Chemistry, to the development of quantum chemistry computational methods for studying the properties of molecules and their interaction is discussed.

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.

Datação da fração humina da matéria orgânica do solo e sua comparação com idades 14C de carvões fósseis

The radiocarbon dating of the soil organic matter (SOM) is a polemic subject, due mainly to the complexity of the formation of the soils and to the variable contamination from several sources. Soil samples from 4 different Brazilian localities were submitted to physical and chemical pre-treatment for the extraction of humin fraction, which is the most stable organic compound and theoretically the oldest and representative of the age of the SOM. The radiocarbon dating obtained from the total SOM and their humin fractions are compared to the 14C ages from buried charcoals at similar depths. The radiocarbon ages obtained from such charcoals are, in most of the cases, concordant within the experimental errors of those obtained on humin fractions, or are in average 10% higher, with one exception. Thus, the ages on humin fractions could be assumed as the minimum ages for the associated soils, while the results obtained on total SOM, even at depths until 200 cm, exhibit pronounced contamination effect by modern carbon, rejuvenating their ages.

Componentes voláteis do café torrado. Parte II. Compostos alifáticos, alicíclicos e aromáticos

This review is about the aliphatic, alicyclic and aromatic compounds (non-heterocyclic compounds) that are present in the volatile fractions of roasted coffees. Herein, the contents, aroma precursors and the sensorial properties of volatile phenols, aldehydes, ketones, alcohols, ethers, hydrocarbons, carboxylic acids, anhydrides, esters, lactones, amines and sulphur compounds are discussed. Special attention is given to the compounds of these groups that are actually important to the final aroma of roasted coffees.

Análise de resíduos de pesticidas em tomates por cromatografia em camada delgada

Pesticide residues are determined by thin layer chromatography (TLC) using the Hill reaction as a detection method. Tomatoes samples without pesticide were fortified with atrazine, diuron, chloroxuron and metribuzin, and were applyed in silica gel plates with the help of a microsyringe. The pesticides were elued with ethyl acetate. There was no need of cleaning up because no interference was noticed. After the revelation of the plates, the diameters of the spots were measure by using a rule. The range of the determined concentration for all the pesticides was from 0.1 to1.0 ng/muL. The results obtained through TLC can be used for semi-quantitative analysis.The results obtained were compared to gas and liquid chromatography, showing good agreement between both techniques.

Oxochloroalkoxide of the Cerium (IV) and Titanium (IV) as oxides precursor

The Cerium (IV) and Titanium (IV) oxides mixture (CeO2-3TiO2) was prepared by thermal treatment of the oxochloroisopropoxide of Cerium (IV) and Titanium (IV). The chemical route utilizing the Cerium (III) chloride alcoholic complex and Titanium (IV) isopropoxide is presented. The compound Ce5Ti15Cl16O30 (iOPr)4(OH-Et)15 was characterized by elemental analysis, FTIR and TG/DTG. The X-ray diffraction patterns of the oxides resulting from the thermal decomposition of the precursor at 1000 °C for 36 h indicated the formation of cubic cerianite (a = 5.417Å) and tetragonal rutile (a = 4.592Å) and (c = 2.962 Å), with apparent crystallite sizes around 38 and 55nm, respectively.

Atletes de Taekwondo: Principals mètodes per augmentar el rendiment

Aquest document té com a objectiu descriure les principals tècniques i mètodes d'entrenamentmés utilitzats en la lluita de Taekwondo Olímpic del sistema World Taekwondo Federation(WTF). En aquest context, repassant la bibliografia i consultant amb els mestres i tècnicsbusquem a través d'aquest estudi, elaborar, fomentar , prescriure maneres que ajudin acontribuir a la qualitat de l’entrenament dels atletes de Taekwondo. Per tant, han estatidentificades i ordenades diferents tècniques que s’utilitzen sovint en el Taekwondo. Elsmètodes d’entrenament s'han identificat com un dels factors clau en el rendiment de l'esportista, per tant, s’han determinat diferents exercicis amb i sense material d’entrenament .