DFT study of the water-assisted tautomerization process between hydrated oxide, MO(H2O)(+), and dihydroxide, M(OH)(2)(+) cations (M = V, Nb and Ta)

Density functional theory (DFT) calculations point out that the participation of water can effectively lower the barrier height for the isomerization process between hydrated oxide cation, MO(H2O)(+), and dihydroxide cation, M(OH)(2)(+), (M = V, Nb and Ta). The catalytic effect is achieved by a water-assisted mechanism in which water acts as proton donor and acceptor, via a transition structure corresponding to a six-membered ring. In the case of vanadium atom, the presence of two water molecules has been taken into account and the tautomerization becomes nearly barrierless, decreasing both the stability of the transition structures relative to intermediates and the depths of wells associated with the intermediates. (C) 2003 Elsevier B.V. All rights reserved.

Synthesis and Characterization of Ordered Intermetallic Nanostructured PtSn/C and PtSb/C and Evaluation as Electrodes for Alcohol Oxidation

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Interconverting flavanone glucosides and other phenolic compounds in Lippia salviaefolia Cham. ethanol extracts

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Environmental management in ethanol and sugarcane plants in Brazil

There has been much discussion on the importance of Brazilian ethanol in promoting a more sustainable society. However, there is a lack of analysis of whether sugarcane plants/factories that produce this ethanol are environmentally suitable. Thus, the objective of this study was to analyse stages of environmental management at four Brazilian ethanol-producing plants, examining the management practices adopted and the factors behind this adoption. The results indicate that (1) only one of the four plants is in the environmentally proactive stage; (2) all plants are adopting operational and organisational environmental management practices; (3) all plants have problems in communicating environmental management practices; and (4) the plant with the most advanced environmental management makes intense use of communication practices and is strongly oriented towards a more environmentally aware international market. This paper is an attempt to explain the complex relationship between the evolution of environmental management, environmental practices and motivation using a framework. The implications for society, plant directors and scholars are described, as well as the study's limitations.

Analysis of a molten carbonate fuel cell: cogeneration to produce electricity and cold water

The fuel cell is an emerging cogeneration technology that has been applied successfully in Japan, the USA and some countries in the European Union. This system performs direct conversion of the chemical energy of the oxidation of hydrogen from fuel with atmospheric oxygen into direct current electricity and waste heat via an electrochemical process relying on the use of different electrolytes (phosphoric acid, molten carbonate and solid oxide, depending on operating temperature). This technology permits the recovery of waste heat, available from 200 degreesC up to 1000 degreesC depending on the electrolyte technology, which can be used in the production of steam, hot or cold water, or hot or cold air, depending on the associated recuperation equipment. In this paper, an energy, exergy and economic analysis of a fuel cell cogeneration system (FCCS) is presented. The FCCS is applied in a segment of the tertiary sector to show that it is a feasible alternative for rational decentralized energy production under Brazilian conditions. The technoeconomic analysis shows a global efficiency or fuel utilization efficiency of 86%. Analysis shows that the exergy losses in the fuel cell unit and the absorption refrigeration system are significant. Furthermore, the payback period estimated is about 3 and 5 years for investments in fuel cells of 1000 and 1500 US$/kW, respectively. (C) 2001 Elsevier B.V. Ltd. All rights reserved.

Fuel cell cogeneration system: a case of technoeconomic analysis

Fuel Cell is the emerging technology of cogeneration, and has been applied successfully in Japan, U.S.A. and some OECD countries. This system produces electric power by an electrolytic process, in which chemical substances (the most utilized substances are solid oxide, phosphoric acid and molten carbonate) absorb the components H-2 and O-2 of the combustion fuel. This technology allows the recovery of residual heat, available from 200 degrees C up to 1000 degrees C (depending on the electrochemical substance utilized), which can be used for the production of steam, hot or cold water, or hot or cold air, depending on the recuperation equipment used. This article presents some configurations of fuel cell cogeneration cycles and a study of the technical and economic feasibility for the installation of the cogeneration systems utilizing fuel cell, connected to an absorption refrigeration system for st building of the tertiary sector, subject to conditions in Brazil. (C) 1999 Elsevier B.V. Ltd. All rights reserved.

Determination of ecological efficiency in internal combustion engines: The use of biodiesel

This paper evaluates and quantifies the environmental impact from the use of some renewable fuels and fossils fuels in internal combustion engines. The following fuels are evaluated: gasoline blended with anhydrous ethyl alcohol (anhydrous ethanol), conventional diesel fuel, biodiesel in pure form and blended with diesel fuel, and natural gas. For the case of biodiesel, its complete life cycle and the closed carbon cycle (photosynthesis) were considered. The ecological efficiency concept depends on the environmental impact caused by CO(2), SO(2), NO(x) and particulate material (PM) emissions. The exhaust gases from internal combustion engines, in the case of the gasoline (blended with alcohol), biodiesel and biodiesel blended with conventional diesel, are the less polluting; on the other hand, the most polluting are those related to conventional diesel. They can cause serious problems to the environment because of their dangerous components for the human, animal and vegetable life. The resultant pollution of each one of the mentioned fuels are analyzed, considering separately CO(2), SO(2), NO(x) and particulate material (PM) emissions. As conclusion, it is possible to calculate an environmental factor that represents, qualitatively and quantitative, the emissions in internal combustion engines that are mostly used in urban transport. Biodiesel in pure form (B100) and blended with conventional diesel as fuel for engines pollute less than conventional diesel fuel. The ecological efficiency for pure biodiesel (B100) is 86.75%: for biodiesel blended with conventional diesel fuel (B20, 20% biodiesel and 80% diesel), it is 78.79%. Finally, the ecological efficiency for conventional diesel, when used in engines, is 77.34%; for gasoline, it is 82.52%, and for natural gas, it is 91.95%. All these figures considered a thermal efficiency of 30% for the internal combustion engine. Crown Copyright (C) 2008 Published by Elsevier Ltd. All rights reserved.

Biodiesel CO2 emissions: A comparison with the main fuels in the Brazilian market

The use of biodiesel is increasing as an attractive fuel due to the depleting fossil fuel resources and environmental degradation. This paper presents results of an investigation on the potentials of biodiesel as an alternative fuel and main substitute of diesel oil, comparing the CO2 emissions of the main fuels in the Brazilian market with those of biodiesel, in pure form or blended in different proportions with diesel oil (2%, 5%, and 20%, called B2, B5, and B20, respectively). The results of the study are shown in ton CO2 per m(3) and ton CO2 per year of fuel. The fuels were analyzed considering their chemical composition, stoichiometric combustion parameters and mean consumption for a single vehicle. The fuels studied were: gasoline, diesel oil, anhydrous ethyl alcohol (anhydrous ethanol), and biodiesel from used frying oil and from soybean oil. For the case of biodiesel, its complete life cycle and the closed carbon cycle (photosynthesis) were considered. With data provided by the Brazilian Association of Automotive Vehicle Manufacturers (ANFAVEA) for the number of vehicles produced in Brazil, the emissions of CO2 for the national fleet in 2007 were obtained per type of fuel. With data provided by the Brazilian Department of Transit (DENATRAN) concerning the number of diesel vehicles in the last five years in Brazil, the total CO2 emissions and the percentage that they would decrease in the case of use of pure biodiesel, B100, or several mixtures, B2, B5 and B20, were calculated. Estimates of CO2 emissions for a future scenario considering the mixtures B5 and B20 are also included in this article. Crown Copyright (C) 2008 Published by Elsevier B.V. All rights reserved.

Adsorption of CuX2 (X = Cl-, Br-, and ClO4-) on a silica gel surface chemically modified with thiazolidine-2-thione from acetone and ethanol solutions

The isotherms of adsorption of CuX2 (X = Cl-, Br, ClO4-,) by silica gel chemically modified with thiazolidine-2-thione were studied in acetone (ac) and ethanol (eth) solutions at 25 degrees C. The following equilibrium constants (in 1 mol(-1)) were determined: a) CuCl2, 1.9 x 10(3) (ac), 1.6 x 10(3) (eth); b) CuBr2, 1.7 x 10(3) (ac), 1.2 x 10(3) (eth); c) Cu(ClO4)(2), 1.1 x 10(3) (ac), 1.0 x 10(3) (eth). The electron spin resonance spectra of the surface complexes indicate a tetragonal distorted structure in the case of lower degrees of metal loading on the chemically modified surface. The d-d electronic transition spectra show that for the ClO4- complex, the peak of absorption did not change for any degree of metal loading, and for Cl- and Br complexes, the peak maxima shift to higher energy with lower metal loading.

Adsorption of transition-metal ions in ethanol solution by a nanomaterial based on modified silsesquioxane

The material octakis[3-(3-amino- 1,2,4-triazole)propyl]octasilsesquioxane (ATZ-SSQ) was synthesized and its potential was assessed for Cu(II), Ni(II), Co(II), Zn(II) and Fe(III) from their ethanol solutions and compared with related 3-amino-1,2,4-triazole-propyl modified silica gel (ATZ-SG). The adsorption was performed using a batchwise process and both organofunctionalized surfaces showed the ability to adsorb the metal ions from ethanol solution. The Langmuir model allowed to describe the sorption of the metal ions on ATZ-SSQ and ATTZ-SG in a satisfactory way. The equilibrium is reached very quickly Q min) for ATZ-SSQ, indicating that the adsorption sites are well exposed. The maximum metal ion uptake values for Cu(II), Co(II), Zn(II), Ni(II) and Fe(III) were 0.86, 0.09, 0.19, 0.09 and 0.10 mmol g(-1), respectively, for the ATZ-SSQ, which were higher than the corresponding values 0.21, 0.04, 0.14, 0.05 and 0.07 mmol g(-1) achieved with the ATZ-SG. In order to obtain more information on the metal-ligand interaction of the complexes on the surface of the ATZ-SSQ, Cu(II) was used as a probe to determine the arrangements of the ligands around the central metal ion by electron spin resonance (ESR). The ATZ-SSQ was used for the separation and determination (in flow using a column technique) of the metal ions present in commercial ethanol. (c) 2008 Elsevier B.V. All rights reserved.

Investigation about the copper adsorption on the chloropropylsilica gel surface modified with a nanostructured dendrimer DAB-Am-16: an analytical application for determination of copper in different samples

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Effect of Artemisia annua L. leaves essential oil and ethanol extract on behavioral assays

Artemisia annua tem sido utilizada tradicionalmente para o tratamento de malária e febre na China devido à presença do princípio ativo, artemisinina. O presente trabalho avaliou a atividade central de do óleo essencial obtido por hidrodestilação e do extrato etanólico bruto de folhas frescas de A. annua em modelo in vivo como parte de um screening farmacológico dessa espécie. Sono induzido por pentobarbital, nado forçado e o ensaio de campo aberto são modelos de estudo conhecidos para o estudo de fármacos sobre depressão induzida. A administração do óleo essencial ou extrato bruto etanólico de A. annua aumentaram o tempo de imobilidade no teste do nado forçado. Por outro lado, diminuíram outros parâmetros no campo aberto, como ambulação, exploração, o ato de lamber as patas ou se lamber. Ambos produtos aumentaram o tempo de sono induzido por pentobarbital, com o óleo essencial apresentando um efeito superior ao do extrato. Pela análise dos resultados, é possível sugerir que tanto o extrato bem como o óleo essencial podem atuar como depressores do Sistema Nervoso Central (SNC).

Intestinal healing in rats submitted to ethanol ingestion

OBJETIVO: Estudar o efeito do alcoolismo no processo de cicatrização intestinal e suas complicações pós-operatórias em ratos. MÉTODOS: Cento e sessenta ratos foram divididos em dois grupos: tratado e controle. O controle recebeu água, enquanto o tratado etanol a 30%. Após 180 dias foram realizadas colotomia, seguida de anastomose. Após os animais foram divididos em quatro subgrupos de 20 ratos para estudo nos seguintes momentos: 4º, 7º, 14º e 21º pós-operatório. Os parâmetros analisados foram: ganho de peso, força de ruptura, hidroxiprolina tecidual, complicações pós-operatórias e estudo histopatológico. RESULTADOS: O ganho de peso foi superior no grupo controle (p<0,05). Após agrupamento dos momentos a força de ruptura foi superior no controle (p<0,05). Não houve diferença quanto à histopatologia e hidroxiprolina. Houve cinco infecções de incisão no grupo tratado, enquanto no controle ocorreram duas (p>0,05). Houve nove fístulas no grupo tratado, enquanto no controle duas (p<0,05). Ocorreram sete mortes no grupo tratado e apenas três no controle (p>0,05). CONCLUSÕES: No grupo tratado ocorreu um processo de subnutrição evidenciado pelo menor ganho de peso. Piora na cicatrização intestinal, indicada pela menor força de ruptura. Ocorreu um maior número de complicações pós-operatórias no grupo tratado.

O Circuito espacial de produção do biodiesel: configuração no território brasileiro e uso do território Norte-Rio-Grandense

This research aims to understand the use of the territory from the Rio Grande do Norte to the circuit spatial of production from the Biodiesel understanding it as part of the national context. The introduction of biodiesel into the Brazilian energy matrix begins to take shape in the year 2005 with the implementation of the National Program for Production and Use of Biodiesel (NPPB). This is anchored on three pillars: social inclusion (through family agriculture), environmental sustainability and economic viability. The NPPB consists of a set of standards, which turned into shares and distributed by almost all the national territory. Our reflection assumes that the places accommodating different forms of productive activities and, thus, the performance of the circuit space of biodiesel production depends on several factors, including the configuration of the territory they receive this new nexus economic. Understanding that the places by their technical content determine the realization of productive activities, it was found that the inclusion of this circuit space production in Rio Grande do Norte, reveals the reality expressed in the national territory, where some places are endowed with a privileged technical content and other extremely poor infrastructure. As our research could confirm the circuit space of biodiesel production that is expressed in the way plants are distributed within the country (mostly in South-Central), in more significant participation of small farmers in the South in the supply of raw material for the production of biodiesel and the main raw material used for the production of agrofuels (soybeans, whose production sector is highly consolidated and technified). Already the project materialization of NPPB regarding the settlements and communities of the Rio Grande do Norte State, we observed that the "event" or advent of realization encountered a technical means lacking in infrastructure that need to be molded to the needs of production, or is to cultivate castor beans or sunflower would be needed inputs and implements that farmers don´t have. Given the above, the research concludes that, as proposed previously, the use of the territory of Rio Grande do Norte to this circuit has summarized the performance of experiments, either with regard to the participation of family farmers as suppliers of raw materials, including the development of related research in the stage of production fuel oil by Petrobras. This finding came from research done from the concept of "spatial circuits of production," which allowed the verification of the circuit that steps outlined in Potiguar territory. Regarding the inclusion of family farmers in the productive circuit in RN, research reveals that, in the manner as has been done, it is doomed to failure. Furthermore, we dare say that this persistence in trying to put these family farmers, the way is being made, and the resulting successive failures, indicating that social inclusion advocated by NPPB not take place, and that this production circuit relies on the same logic circuit concentrated and exclusive space for ethanol production