Um modelo para a superfície líquida no estudo da dinâmica do espalhamento de Xe e Ne pelo esqualano

In this work we present a theoretical model to investigate the scattering of Xe and Ne by a liquid squalane surface. The liquid surface is modeled as a grid of harmonic oscillators with frequencies adjusted to experimental vibration as frequencies of the liquid squalane and the atom-surface interaction potential is modeled by a Lennard-Jones function. The three dimensional description of the dynamics of the process which occurs at the gas-liquid interface is obtained by the classical trajectory method. The general characteristics of the dynamics of the scattering process are in good agreement with experimental data.

Construção e avaliação de célula de fluxo para estudo da tensão interfacial dinâmica da interface fluxo líquido - sólido por despolarização da fluorescência

A simple low-cost flow cell was developed, built and optimized in order to observe dynamic interfacial tension of continuous flow systems. Distinct materials can be used in one of the cell walls in order to observe the intermolecular forces between the flowing liquid and the chemical constitution of the walls. The fluorescence depolarization was evaluated using Rhodamine B as fluorescent probe seeded in ethylene glycol. The effects of the positioning angles on the data acquired across the cell are reported. The reproducibility of the data was evaluated with a spectrometer assembled in-house and the relative standard deviation was below 3%.

Quantificação de fluxos de mercúrio gasoso na interface solo/atmosfera utilizando câmara de fluxo dinâmica: aplicação na bacia do Rio Negro

Gaseous mercury sampling conditions were optimized and a dynamic flux chamber was used to measure the air/surface exchange of mercury in some areas of the Negro river basin with different vegetal coverings. At the two forest sites (flooding and non-flooding), low mercury fluxes were observed: maximum of 3 pmol m-2 h-1 - day and minimum of -1 pmol m-2 h-1 - night. At the deforested site, the mercury fluxes were higher and always positive: maximum of 26 pmol m-2 h-1 - day and 17 pmol m-2 h-1 - night. Our results showed that deforestation could be responsible for significantly increasing soil Hg emissions, mainly because of the high soil temperatures reached at deforested sites.

Alquilbenzeno sulfonato linear: uma abordagem ambiental e analítica

The environmental impact of detergents and other consumer products is behind the continued interest in the chemistry of the surfactants used. Of these, linear alkylbenzene sulfonates (LASs) are most widely employed in detergent formulations. The precursors to LASs are linear alkylbenzenes (LABs). There is also interest in the chemistry of these hydrocarbons, because they are usually present in commercial LASs (due to incomplete sulfonation), or form as one of their degradation products. Additionally, they may be employed as molecular tracers of domestic waste in the aquatic environment. The following aspects are covered in the present review: The chemistry of surfactants, in particular LAS; environmental impact of the production of LAS; environmental and toxicological effects of LAS; mechanisms of removal of LAS in the environment, and methods for monitoring LAS and LAB, the latter in domestic wastes. Classical and novel analytical methods employed for the determination of LAS and LAB are discussed in detail, and a brief comment on detergents in Brazil is given.

Dinâmica complexa no sistema bromato/hipofosfito/acetona/manganês e ferroína

New chemical systems have been recently designed for the study of complex phenomena such as oscillatory dynamics in the temporal domain and spatiotemporal pattern formation. Systems derived from oscillators based on the chemistry of bromate are the most extensively studied, with the celebrated Belousov-Zhabotinsky (BZ) reaction being the most popular example. Problems such as the formation of bubbles (CO2) and solid precipitate in the course of the reaction and the occurrence of simply short-lived oscillations under batch conditions are very common and, in some cases, compromise the use of some of these systems. It is investigated in this paper the dynamic behavior of the bromate/hypophosphite/acetone/dual catalyst system, which has been sugested as an interesting alternative to circumvent those inconvenients. In this work, manganese and ferroin are employed as catalysts and the complete system (BrO3-/H2PO2-/acetone/Mn(II)-ferroin) is studied under batch conditions. Temporal symmetry breaking was studied in a reactor under agitation by means of simultaneous records of the potential changes of platinum and Ag/AgBr electrodes, both measured versus a reversible hydrogen electrode. Additionally, spatio-temporal formation of target patterns and spiral waves were obtained when the oscillating mixture was placed in a quasi two-dimensional reactor.

Utilização do índice de retenção linear para caracterização de compostos voláteis em café solúvel utilizando GC-MS e coluna HP-Innowax

Gas chromatography coupled with mass spectrometry (GC-MS) is widely used for the characterization of volatile compounds. However, due to the complexity of the soluble coffee matrix, a complete identification of the components should not be based on mass spectra interpretation only. The linear index of retention (LRI) is frequently used to give support to mass spectra. The aim of this work is to investigate the characterization of the volatile compounds in soluble coffee samples by GC-MS using LRI values found with a HP-INNOWAX column. The method used allows a significant increase of the reliability of identifying compounds.

Vias de síntese linear e convergente: qual é mais verde?

A comparative study of a convergent and the linear synthetic pathway with respect to their relative greenish allowed the quantification of the advantages of the former with respect to atomic productivity as well as robustness. The calculations show that convergent pathways provide a decrease of costs together with a decrease of E factor and an increase of atomic economy which means that greenish is accompanied by an economic advantage. The influence of other features of the convergent pathways synthesis on the improvement of the synthesis greenish is discussed qualitatively.

Utilização do sensor linear de luz ILX554 em espectroscopia óptica

This technical note describes the construction of a low-cost optical detector. This device is composed by a high-sensitive linear light sensor (model ILX554) and a microcontroller. The performance of the detector was demonstrated by the detection of emission and Raman spectra of the several atomic systems and the results reproduce those found in the literature.

Bases moleculares da ação anti-inflamatória dos ácidos oleanólico e ursólico sobre as isoformas da ciclo-oxigenase por docking e dinâmica molecular

The triterpenoids oleanolic (OA) and ursolic (UA) acids show non-selective antiinflamatory activity in vitro for cyclooxygenase (COX) isoforms. 3D conformations of OA and UA, with three possible orientations (1, 1' and 2) in the active site of isoforms COX, obtained by docking, were submitted to molecular dynamics. The results show that orientation 2 of the OA in COX-2 is more favorable because orientation 1 moved away from the active site. The carboxylate group of OA interact by hydrogen bonds with Ser353 and with Phe357 and Leu359, mediated by water, while hydroxyl in C-3 interact by hydrogen bond, mediated by water, with Tyr385.

Dinâmica oscilatória em sistemas contendo bromato e 1,4-ciclo-hexanodiona em meio ácido: I. Efeito da temperatura

We present in this work the influence of temperature on the dynamics of homogeneous chemical systems containing bromate and 1,4-cyclohexanedione (1,4-CHD) in acidic media. In particular, the following systems were studied: bromate/1,4-CHD/acid, bromate/1,4-CHD/ferroin/acid and bromate/1,4-CHD/trisbipyridine ruthenium/acid. Investigations were carried out by means of an electrochemical probe, at five temperatures between 5 and 45 °C. Activation energies (Ea) were estimated in different ways for the pre-oscillatory and oscillatory regimes. In any case, the Ea was found to depend on the catalyst, composition and initial concentrations. In addition, it was observed that ferroin and trisbipyridine ruthenium act as catalysts only during the transition between the induction period and oscillatory regime.

Estudo teórico da estrutura eletrônica e da dinâmica induzida por lasers da molécula de HCl

Potential energy and dipole moment curves for the HCl molecule were computed. Calculations were performed at different levels of theory (DFT, MRCI). Spectroscopic properties are reported and compared with experimental data, for validating the theoretical approaches. Interaction of infrared radiation with HCl is simulated using the wave packet formalism. The quantum control model for population dynamics of the vibrational levels, based on pi-pulse theory, is applied. The results demonstrate that wavepackets with specific composition can be built with short infrared laser pulses and provide the basis for studies of H + HCl collision dynamics with infrared laser excitation.

O USO DE UM SENSOR DE LUZ LINEAR COMO RECURSO DIDÁTICO PARA DEMONSTRAR PRINCÍPIOS DE DIFRAÇÃO E ESPECTROSCOPIA

This article presents a discussion on light diffraction by slits and grids as well as the development of an experimental apparatus which provides quantitative observation of the phenomenon. We conducted a brief historical survey on the evolution of the wave theory of light and the role of diffraction in the context of optical spectroscopy. We also reviewed the use of Huygens’ principle to calculate the intensity pattern obtained when light is diffracted by slits and compared the predictions with experimental results obtained using the apparatus developed. Finally, the use of the apparatus in an optical spectroscopy experiment was demonstrated.

Dinâmica temporal da Clorose Variegada dos Citros em três regiões do Estado de São Paulo

Este trabalho objetivou esclarecer se o progresso da Clorose Variegada dos Citros (CVC) diferia entre três regiões de São Paulo, distintas quanto à incidência da CVC em citrus (Citrus spp.). Foram avaliadas três áreas, Noroeste, Centro e Sul de São Paulo, durante dois anos, em avaliações quinzenais, quando eram mapeadas as plantas sintomáticas. Tentou-se o ajuste de nove modelos ao progresso da doença, além do ajuste de três modelos a segmentos das curvas originais. Foram estimadas também as diferenciais e as diferenciais secundárias de cada curva de progresso. Apenas quando as curvas foram divididas é que foram obtidos bons ajustes aos modelos de progresso. A diferencial (velocidade da doença) e diferencial secundária (aceleração do aparecimento de novas plantas doentes) apresentaram diversos picos ao longo do tempo. Esses picos ocorreram em meses de Primavera e Verão. Levanta-se aqui a hipótese de que os picos de diferencial - incomuns na quantidade encontrada - estejam relacionados a determinados picos de emissão de brotações, já que as novas brotações são o local preferido de alimentação dos vetores de Xylella fastidiosa.

Dinâmica espacial da clorose variegada dos citros em três regiões do Estado de São Paulo

A Clorose Variegada dos Citros (CVC) tem sido considerada a mais importante doença citrícola no Brasil, mas diversos aspectos de sua epidemiologia ainda não são bem conhecidos. O presente trabalho objetivou estudar o arranjo espacial das plantas afetadas, visando caracterizar a dinâmica da doença em três regiões do Estado de São Paulo (Noroeste, Centro e Sul). Por meio de avaliação de sintomas visuais, foram mapeados, quinzenalmente, três talhões de laranja-doce (Citrus sinensis) Pêra enxertada em limão Cravo (Citrus limonia), em três regiões do Estado de São Paulo, desde julho de 1998 até dezembro de 2000. Para o estudo da dinâmica espacial, foram aplicadas as seguintes análises: seqüências ordinárias; áreas isópatas; lei de Taylor modificada; índice de dispersão e análise de dinâmica e estrutura de focos. As seqüências ordinárias indicaram uma tendência à aleatoriedade na maioria das avaliações, indicando baixa transmissão a plantas imediatamente vizinhas. A análise de áreas isópatas mostrou pouca formação de focos compactos, numa tendência à uniformidade da incidência da CVC. As demais análises demonstraram pouca diferença no padrão espacial da doença entre as regiões, que pode ser considerado levemente agregado.

Análise da dinâmica e estrutura de focos da morte súbita dos citros

A morte súbita dos citros (MSC) é uma nova e destrutiva doença que afeta laranjeiras doces (Citrus sinensis) e algumas tangerineiras (C. reticulata) enxertadas em limoeiro 'Cravo' (C. limonia). Sua etiologia e mecanismos de transmissão são ainda desconhecidos e estudos epidemiológicos foram iniciados recentemente. Com o objetivo de caracterizar a disseminação da MSC, foi empregada a técnica de análise da dinâmica e estrutura de focos (ADEF) em 166 mapas de distribuição espacial de plantas com sintomas de MSC, provenientes de 51 talhões do norte do Estado de São Paulo e sul do Triângulo Mineiro. Pela ADEF, as epidemias de MSC se iniciam com focos unitários distribuídos de maneira aleatória no talhão. Em talhões com até 2% de incidência, 85% dos focos continham uma planta. Posteriormente, o progresso da doença ocorreu mais pelo aumento de novos focos, que pelo aumento do tamanho dos focos, indicado pelo aumento do número de focos até 18% de incidência e pelo número reduzido de plantas por foco (menos de quatro plantas por foco a 20% de incidência). Na maioria dos casos (71,5%), os focos apresentaram maior expansão na direção da linha de plantio que entre as linhas. A diminuição da compacidade dos focos com o aumento da incidência da MSC sugere que os focos maiores tendem a ser menos compactos e que a disseminação da doença não ocorre de forma homogênea e contínua ao redor da primeira planta afetada. Estes padrões são similares aos padrões de doenças causadas por um agente infeccioso, transmitido por vetores.