Theoretical analysis of the energy levels induced by oxygen vacancies and the doping process (Co, Cu and Zn) on SnO2 (110) surface models

Density functional calculation at B3LYP level was employed to study the surface oxygen vacancies and the doping process of Co, Cu and Zn on SnO2 (110) surface models. Large clusters, based on (SnO2)(15) models, were selected to simulate the oxidized (Sn15O30), half-reduced (Sn15O29) and the reduced (Sn15O28) surfaces. The doping process was considered on the reduced surfaces: Sn13Co2O28, Sn13Cu2O28 and Sn13Zn2O28. The results are analyzed and discussed based on a calculation of the energy levels along the bulk band gap region, determined by a projection of the monoelectron level structure on to the atomic basis set and by the density of states. This procedure enables one to distinguish the states coming from the bulk, the oxygen vacancies and the doping process, on passing from an oxidized to a reduced surface, missing bridge oxygen atoms generate electronic levels along the band gap region, associated with 5s/5p of four-/five-fold Sn and 2p of in-plane O centers located on the exposed surface, which is in agreement with previous theoretical and experimental investigations. The formation energy of one and two oxygen vacancies is 3.0 and 3.9 eV, respectively. (C) 2001 Elsevier B.V. B.V. All rights reserved.

Síntese, sinterização e caracterização de ferritas à base de Ni-Zn

Were synthesized different ferrites NixZn1-xFe2O4 (0,4 ≤ x ≤ 0,6) compositions by using citrate precursor method. Initially, the precursors citrates of iron, nickel and zinc were mixed and homogenized. The stoichiometric compositions were calcined at 350°C without atmosphere control and the calcined powders were pressed in pellets and toroids. The pressed material was sintered from 1100º up to 1200ºC in argon atmosphere. The calcined powders were characterized by XRD, TGA/DTG, FTIR, SEM and vibrating sample magnetometer (VSM). All sintered samples were characterized using XRD, SEM, VSM and measurements of magnetic permeability and loss factor were obtained. It was formed pure ferromagnetic phase at all used temperatures. The Rietveld analyses allowed to calculate the cations level occupation and the crystallite size. The analyses obtained nanometric crystals (12-20 nm) to the calcined powder. By SEM, the sintered samples shows grains sizes from 1 to 10 μm. Sintered densities (ρ) were measured by the Archimedes method and with increasing Zn content, the bulk density decrease. The better magnetization results (105-110 emu/g) were obtained for x=0,6 at all sintering temperatures. The hysteresis shows characteristics of soft magnetic material. Two magnetization processes were considered, superparamagnetism at low temperature and the magnetic domains formation at high temperatures. The sintered toroids presents relative magnetic permeability (μr) from 7 to 32 and loss factor (tanδ) of about 1. The frequency response of toroids range from 0,3 kHz to 0,2 GHz. The composition x=0,5 presents both greater μr and tanδ values and x=0,6 the most broad range of frequency response. Various microstructural factors show influence on the behavior of μr and tanδ, such as: grain size, porosity across grain boundary and inside the grain, grain boundary content and domain walls movement during the process of magnetization at high frequency studies (0,3kKz 0,2 GHz)

Nanoparticles of octakis [3-(3-amino-1,2,4-triazole)propyl] octasilsesquioxane as ligands for Cu(II), Ni(II), Cd(II), Zn(II), and Fe(III) in aqueous solution

Nanoparticles of octakis[3-(3-amino-1,2,4-triazole)propyl]octasilsesquioxane (ATZ-SSQ) were tested as ligands, for transition-metal ions in aqueous solution with a special attention to sorption isotherms, ligand-metal interaction, and determination of metal ions in natural waters. The adsorption potential of the material ATZ-SSQ was compared with related [3(3-amino-1,2,4-triazole)propyl]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 aqueous solution. The Langmuir model was used to simulate the sorption isotherms. The results suggest that the sorption of these metals on ATZ-SSQ and ATZ-SG occurs mainly by surface complexation. The equilibrium condition is reached at time lower than 3 min for ATZ-SSQ, while for ATZ-SG is only reached at time of 25 min. The maximum metal ion uptake values for ATZ-SSQ were higher than the corresponding values achieved with the ATZ-SG. In order to obtain more information on the ligand-metal interaction of the complexes on the surface of the ATZ-SSQ nanomaterial, ESR study with various degrees of copper loadings was carried out. The ATZ-SSQ was tested for the determination (in flow using a column technique) of the metal ions present in natural waters. (C) 2007 Elsevier B.V. All rights reserved.

Estudo da mobilidade molecular das blendas aPA/SAN/MMA-MA usando relaxação dielétrica

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Adsorção de Mn (II) e Zn (II) em soluções aquosas usando perlita expandida revestida com quitosana

In this work, chitosan was used as a coating of pure perlite in order to increase the accessibility of the groups OH- e NH2+the adsorptionof ions Mn2+ e Zn2+.The characterization results of the expanded perlite classified as microporous and whose surface area 3,176 m2 g-1after the change resulted in 4,664 m2g-1.From the thermogravimetry(TG) it was found that the percentage of coating was34,3%.The infrared analysis can prove the presence of groups Si-OH, Si-O e Al-O-Siresulting from the perlite and C=O, NH2and OH characterization of chitosan. The experiments on experiments on the adsorption of Mn and Zn were performed in the concentration range of10 a 50 mgL-1and the adsorption capacity inpH 5,8 e 5,2 was 19,49 and 23,09 mgg-1to 25 oC,respectively.The adsorption data were best fitted to Langmuir adsorption model to Langmuir adsorption model for both metalionsisindicative of monolayer adsorption. The kinetics of adsorption were calculated from the equation of Lagergren fitting the model pseudo-second-order for all initial concentrations, suggesting that adsorption of ions Mn2+ and Zn2+ follows the kinetics of pseudo-second-order and whose constant Speedk2(g/mg.min) are 0,105 e 3,98 and capacity and maximum removal qe 4,326 e 3,348,respectively.In this study we used a square wave voltammetry cathodic stripping voltammetry to quantify the adsorbed ions, and the working electrode glassy carbon, reference electrode silver / silver chloride and a platinum auxiliary electrode. The attainment of the peaks corresponding to ions Mn2+ and Zn2+ was evaluated in and electrochemical cell with a capacity of 30 mL using a buffer system (Na2HPO4/NaH2PO4)at pH 4 and was adjusted with solutionsH3PO4 0,1molL-1and NaOH 0,1 molL-1and addition of the analyte has been a cathodic peak in- 0,873 Vand detection limit of2,55x10-6molL-1para Zn.The dough used for obtaining the adsorption isotherm was 150 mg and reached in 120 min time of equilibrium for both metal ions.The maximum adsorption for 120 min with Mn concentration 20 mgL-1 and Zn 10 mgL-1,was91, 09 e 94, 34%, respectively

Determinação de Ba, Cd, Cr, Cu, Ni, Pb, Sn e Zn em Tainha (Mugil brasiliensis) nos estuários potiguares

Heavy metals can cause problems of human poisoning by ingestion of contaminated food, and the environment, a negative impact on the aquatic fauna and flora. And for the presence of these metals have been used for aquatic animals biomonitoramento environment. This research was done in order to assess the environmental impact of industrial and domestic sewage dumped in estuaries potiguares, from measures of heavy metals in mullet. The methods used for these determinations are those in the literature for analysis of food and water. Collections were 20 samples of mullet in several municipality of the state of Rio Grande do Norte, from the estuaries potiguares. Were analyzed the content of humidity, ash and heavy metals. The data were subjected to two methods of exploratory analysis: analysis of the main components (PCA), which provided a multivariate interpretation, showing that the samples are grouped according to similarities in the levels of metals and analysis of hierarchical groupings (HCA), producing similar results. These tests have proved useful for the treatment of the data producing information that would hardly viewed directly in the matrix of data. The analysis of the results shows the high levels of metallic species in samples Mugil brasiliensis collected in Estuaries /Potengi, Piranhas/Açu, Guaraíra / Papeba / Arês and Curimataú

Síntese, caracterização, propriedades e aplicação dos sistemas Mg- Al, Zn-Al e Mg-Fe

The Layered Double Hydroxides has become extremely promising materials due to its range of applications, easily obtained in the laboratory and reusability after calcination, so the knowledge regarding their properties is of utmost importance. In this study were synthesized layered double hydroxides of two systems, Mg-Al and Zn-Al, and such materials were analyzed with X-ray diffraction and, from these data, we determined the volume density, planar atomic density, size crystallite, lattice parameters, interplanar spacing and interlayer space available. Such materials were also subjected to thermogravimetric analysis reasons for heating 5, 10, 20 and 25 ° C / min to determine kinetic parameters for the formation of metaphases HTD and HTB based on theoretical models Ozawa, Flynn-Wall Starink and Model Free Kinetics. In addition, the layered double hydroxides synthesized in this working ratios were calcined heating 2.5 ° C / min and 20 ° C / min, and tested for adsorption of nitrate anion in aqueous solution batch system at time intervals 5 min, 15 min, 30 min, 1h, 2h and 4h. Such calcined materials were also subjected to exposure to the atmosphere and at intervals of 1 week, 2 weeks and 1 month were analyzed by infrared spectroscopy to study the kinetics of regeneration determining structural called "memory effect"

Extensões ao Projeto LVWNet: mobilidade, interação com equipamentos reais, comunicação direta, e registro dinâmico de nós

Due to the constantly increasing use of wireless networks in domestic, business and industrial environments, new challenges have emerged. The prototyping of new protocols in these environments is typically restricted to simulation environments, where there is the need of double implementation, one in the simulation environment where an initial proof of concept is performed and the other one in a real environment. Also, if real environments are used, it is not trivial to create a testbed for high density wireless networks given the need to use various real equipment as well as attenuators and power reducers to try to reduce the physical space required to create these laboratories. In this context, LVWNet (Linux Virtual Wireless Network) project was originally designed to create completely virtual testbeds for IEEE 802.11 networks on the Linux operating system. This paper aims to extend the current project LVWNet, adding to it the features like the ability to interact with real wireless hardware, provides a initial mobility ability using the positioning of the nodes in a space coordinates environment based on meters, with loss calculations due to attenuation in free space, enables some scalability increase by creating an own protocol that allows the communication between nodes without an intermediate host and dynamic registration of nodes, allowing new nodes to be inserted into in already in operation network

Análise da mobilidade urbana de Natal/RN a partir do uso de indicadores de sustentabilidade

In contemporary times, the urban mobility is presented as one of the main challenges of large and medium-sized Brazilian cities , it presents signs of unsustainability , above all due to the increase in motorized transport system , especially the individual . Thus , it is clear that mobility is considered of special interest for sustainable urban development , is facing a crisis that is reflected in negative externalities , particularly with regard to congestion , accidents , air pollution , social exclusion , among others. The complexity of these problems requires an integrated analysis based on the principles of sustainability . In this sense , trying to understand this problem and in the attempt to minimize its impacts, Costa (2008 ) proposed the Index of Sustainable Urban Mobility (I_SUM) with the goal of providing a methodology capable to assess relevant aspects of mobility , including social dimensions , political, economic and environmental . Given the above, was elected as the main objective of this study is to analyze urban mobility in Natal / RN from the perspective of sustainability . Like specific objectives will seek to analyze Natal´s urban mobility, using the I_SUM like a tool for both the city as a whole and for each of its four administrative regions; evaluate Natal s urban accessibility conditions and verify to what extent the access to urban services and equipment is facilitated or hindered because of the location and incomes of the population . For this, it was necessary to use bibliographic , documentary and field research . The index , which varies from 0.00 to 1.00, revealed for Natal an Global value of 0,510, and that refers to its administrative regions, it was found that there are very small percentage differences from the overall index calculated for the city . The performance of I_SUM by administrative region showed that although there are differences , the results were very similar , varying between 0,494 and 0,537. Particularly in relation to urban accessibility, it appears that Natal presents as an unequal city and this inequity , which is not only income is reflected in the issues related to accessibility and hence urban mobility

Território usado e transporte coletivo : mobilidade e acessibilidade no Bairro Lagoa Azul Natal/RN

Transport systems involved the use of territory in different Brazilian cities with regard to the occupation of road systems in urban areas. The implementation of systems engineering and transport infrastructure such as roads (roads), signs, stops, stations and complex road (bridges, viaducts and tunnels) are not used in the same way in the area. The subway is not even use the bus and vice versa. The time spent in travel, the time to access and the number of trips made by passengers in each way of transport is not the same. The use of transport systems in the territory, therefore, takes place through a whole in the current period we are in the technicalscientific and informational. This work addresses, however, the area used as a synonym of geographical area, analyzed by two categories of analysis, systems of objects formed by the fixed and the systems formed by the action flows. The system analyzed is the public transport by bus and population displacement that makes using this medium with source destination from home to work and has as empirical cut the Lagoa Azul located in the district administrative area north of Natal / RN. The general objective of this research is to understand the extent to which public transport has contributed to the socio-spatial accessibility of the residents of Barrio Blue Lagoon, located in Natal-RN, emphasizing the way home and the workplace. To reach the general objective of this dissertation, a study was made in light of the line which the methodological empirical facts, statistical data and theoretical knowledge of the events that occur in the quarter related to the Lagoa Azul economic aspects. Use for this, the concepts of mobility and Accessibility

Efeitos da suplementação de fitase sobre a disponibilidade aparente de Mg, Ca, Zn, Cu, Mn e Fe em alimentos vegetais para a tilápia-do-nilo

Cem juvenis de tilápia-do-nilo (Oreochromis niloticus; PV = 100.0 ± 5.0 g) foram distribuídos em 10 tanques-rede com o objetivo de avaliar o efeito da suplementação da enzima fitase (0, 1.000 e 2.000 UFA/kg) sobre a disponibilidade de minerais em alguns alimentos energéticos (milho, milho extrusado, farelo de trigo, farelo de arroz e farelo de sorgo) e protéicos (farelo de soja extrusado, farelo de soja, farelo de girassol, farelo de algodão e glúten de milho) utilizados na alimentação de tilápia-do-nilo (Oreochromis niloticus). Para determinação dos coeficientes de disponibilidade aparente (CDA) do cálcio (Ca), magnésio (Mg), zinco (Zn), cobre (Cu), ferro (Fe) e manganês (Mn), foram confeccionadas 31 rações, marcadas com 0,10% de óxido de crômio III uma referência (ração purificada) e 30 contendo os dez alimentos e os diferentes níveis de suplementação da enzima fitase. O CDA dos nutrientes foi calculado com base no teor de crômio da ração e das fezes. A fitase aumenta, nos vegetais, a disponibilidade do Mg, Cu, Zn e Mn, os quais apresentam tendência diferenciada, em razão do seu valor biológico e do nível de suplementação de enzima.

Application of cellulose modified with p-aminobenzoic groups in preconcentration system for determination of Cu, Fe, Ni, and Zn in fuel ethanol samples by flame atomic absorption spectrometry

Cellulose chemically modified with p-aminobenzoic groups, abbreviated as Cel-PAB, was used for preconcentration of copper, iron, nickel, and zinc from ethanol fuel, normally used in Brazil as engine fuel. The surface characteristics and the surface area of the cellulose were obtained before and after chemical modification using FT-IR, elemental analysis, and surface area analysis (B.E.T.). The retention and recovery of the analyte elements were studied by applying batch and column techniques.

In vivo uptake of a haem analogue Zn protoporphyrin IX by the human malaria parasite P. falciparum-infected red blood cells

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

Determination of Cu, Ni, and Zn in fuel ethanol by FAAS after enrichment in column packed with 2-aminothiazole-modified silica gel

This work describes the synthesis and characterization of 2-aminothiazole-modified silica gel (SiAT), as well as its application for preconcentration (in batch and column technique) of Cu(II), Ni(II) and Zn(II) in ethanol medium. The adsorption capacities of SiAT determined for each metal ion were (mmol g(-1)): Cu(II)=1.20, Ni(II)=1.10 and Zn(II)=0.90. In addition, results obtained in flow experiments, showed a recovery of ca. 100% of the metal ions adsorbed in a column packed with 500 mg of SiAT. The eluent was 2.0 mol L-1 HCl. The sorption-desorption of the studied metal ions made possible the development of a preconcentration method for metal ions at trace level in fuel ethanol using flame AAS for their quantification.

Efeito de um programa de treinamento de facilitação neuromuscular proprioceptiva sobre a mobilidade torácica

A proposta deste estudo foi analisar o efeito de um programa de treinamento de membros superiores baseado nas técnicas de facilitação neuromuscular proprioceptiva (FNP) sobre a mobilidade torácica. Foram estudadas 24 voluntárias sedentárias, idade 22,9 ± 2,9 anos, divididas em grupo controle (GC), que não participou do treinamento, e grupo treinado (GT). O protocolo de treinamento físico foi constituído por um programa de exercícios de FNP, realizado três vezes por semana, durante quatro semanas. Os dois grupos foram submetidos à avaliação da mobilidade torácica por meio de cirtometria, antes e após o período de treinamento. Os dados colhidos foram analisados estatisticamente, com nível de significância α = 5%. Os valores da cirtometria axilar e xifoideana do GC antes e após o período de intervenção não apresentaram alterações significativas (p>0,05). No GT os valores das variáveis foram significantemente maiores após a intervenção (p<0,05). em conclusão, o protocolo de FNP utilizado parece ser um programa de exercícios eficiente, por promover aumento na cirtometria em um curto período de tempo, sugerindo que pode ser utilizado como recurso fisioterapêutico para o desenvolvimento da mobilidade torácica.