Modelling water adsorption on Au(210) surfaces: II. Monte Carlo simulations

Canonical Monte Carlo simulations for the Au(210)/H(2)O interface, using a force field recently proposed by us, are reported. The results exhibit the main features normally observed in simulations of water molecules in contact with different noble metal surfaces. The calculations also assess the influence of the surface topography on the structural aspects of the adsorbed water and on the distribution of the water molecules in the direction normal to the metal surface plane. The adsorption process is preferential at sites in the first layer of the metal. The analysis of the density profiles and dipole moment distributions points to two predominant orientations. Most of the molecules are adsorbed with the molecular plane parallel to surface, while others adsorb with one of the O-H bonds parallel to the surface and the other bond pointing towards the bulk liquid phase. There is also evidence of hydrogen bond formation between the first and second solvent layers at the interface. (c) 2007 Elsevier B.V. All rights reserved.

Soda-Treated Sisal/Polypropylene Composites

Treated sisal fibers were used as reinforcement of polypropylene (PP) composites, with maleic anhydride-grafted PP (MAPP) as coupling agent. The composites were made by melting processing of PP with the fiber in a heated roller followed by multiple extrusions in a single-screw extruder. Injection molded specimens were produced for the characterization of the material. In order to improve the adhesion between fiber and matrix and to eliminate odorous substances, sisal fibers were treated with boiling water and with NaOH solutions at 3 and 10 wt.%. The mechanical properties of the composites were assessed by tensile, bend and impact tests. Additionally, the morphology of the composites and the adhesion at he fiber-matrix interface were analyzed by SEM. The fiber treatment led to very light and odorless materials, with yields of 95, 74 and 62 wt.% for treatments with hot water, 3 and 10 wt.% soda solution respectively. Fiber treatment caused an appreciable change in fiber characteristics, yet the mechanical properties under tensile and flexural tests were not influenced by that treatment. Only the impact strength increased in the composites with alkali-treated sisal fibers.

Formation and decomposition of N-alkyinaphthalimides: experimental evidences and ab initio description of the reaction pathways

The kinetics of hydrolysis of 1,8-N-butyl-naphthalimide (1,8-NBN) to 1,8-N-butyl-naphthalamide (1,8-NBAmide) and of 2,3-N-butyl-naphthalimide (2,3-NBN) to 2,3-N-butyl-naphthalamide (2,3-NBAmide), as well as the formation of the respective anhydrides from the amides were investigated in a wide acidity range. 1,8-NBN equilibrates with 1,8-NBAmide in mild alkali. Under the same conditions 2,3-NBN quantitatively yields 2,3-NBAmide. Over a wide range of acidities the reactions of the 1,8- and 2,3-N-butyl-naphthalamides (or imides) yield similar products but with widely different rates and at distinct pH`s. Anhydride formation in acid was demonstrated for 1,8-NBAmide. The reactions mechanisms were rationalized in the manifold pathways of ab initio calculations. The differences in rates and pH ranges in the reactions of the 1,8- and 2,3-N-butyl-naphthalamides were attributed to differences in the stability of the tetrahedral intermediates in alkali as well as the relative stabilities of the five and six-membered ring intermediates. The rate of carboxylic acid assisted 1,8-N-Butyl-naphthalamide hydrolysis is one of the largest described for amide hydrolysis models. Copyright (C) 2010 John Wiley & Sons, Ltd.

Oxorhenium(V) Complexes with 2,3-Dihydroxynaphthalene

2,3-Dihydroxynaphthalene (H(2)dhn) reacts with [ReOCl(3)-(PPh(3))(2)] or [ReOBr(3)(PPh(3))(2)] in a 1:1 molar ratio with formation of the isostructural complexes [ReOCl(2)(PPh(3))(2)(Hdhn)] (4) and [ReOBr(2)-(PPh(3))(2)(Hdhn)] (5). They have distorted octahedral coordination spheres with the halide and the triphenylphosphine ligands arranged in equatorial trans positions to each other. The Hdhn-ligand coordinates monodentately in trans position to the oxo ligand. Intramolecular hydrogen bonds between the Hdhn and the halogeno ligands stabilize this coordination mode. The products represent the first examples of oxorhenium(V) complexes with monodentate catecholate-type ligands.

Eldningsresultat för pellets med tillsats av magnesium

Vid förbränning av biobränslen såsom träpellets bildas partiklar som orsakar avsättningar på ytor i pannans konvektionsparti. Det som leder till försämrad effektivitet och kräver sotning. Dessutom sker utsläpp av partiklar till uteluften som kan ge hälsoeffekter. Vid förbränning kan alkalimetaller, som till exempel kalium, frigöras från bränslet och de kan bilda klibbiga avsättningar tillsammans med klor, svavel eller kisel, som i sin tur samlar in mer partiklar och det bygger på avsättningar i konvektionspartiet. Det förväntas att magnesi-um reagerar (huvudsakligen med klor, svavel och kisel) så att sammansättningar med högre smältpunkter erhålls, vilket kan minska avsättningar i konvektionspartiet. Karlstads Universitet har producerat tre olika typer av träpellets; en referenspellet utan tillsat-ser, en pellet med magnesiumoxid (MgO) och en pellet med magnesiumhydroxid (Mg(OH)2). Kortare eldningsprov med de olika bränslena har genomförts i en 20 kW pelletspanna och uppkomna avsättningar i konvektionspartiet och emissioner har registreras. Avsättningarna i konvektionspartiet kvantifierades med en gravimetrisk metod och analyserades med SEM, vilket gör det möjligt att se vilka grundämnen som förekommer i avsättningarna. Gasformiga emissioner som CO, NO och TOC registrerades liksom partikelutsläpp. Motsvarande försök gjordes också med en kommersiellt tillverkad pellet. Tillsats av MgO och Mg(OH)2 ökade mängden flygaska och partikelutsläpp (PM 2,5). Massan av fasta beläggningar i konvektionspartiet ökade också jämfört med referenspellets utan dessa tillsatser. Dessutom bildades stora mängder flygaska i fallen med magnesiumtillsats. Att tillsatserna bildade flygaska kan förklaras av den normalt mycket låga askhalten i träpel-lets och därmed är också halten av alkalimetaller låg jämfört med pellets som tillverkas av spannmål. Magnesiumtillsatsen syftar till att reagera med alkalimetaller och bilda föreningar med så hög smältpunkt att de inte fastnar i pannans konvektionsparti. Troligen är magnesium-tillsatsen för hög jämfört med mängden alkali i pelletsen. Från SEM-analysen kan man se att mängden kalium minskar med magnesiumtillsatserna och det verkar som att principen fungerar. Dock hamnade stora mängder flygaska med hög andel magnesium i konvektionspartiet (lös flygaska har avlägsnats före den gravimetriska mätning-en och före SEM-analysen av substraten). Detta kan ha förhindrat substraten från att få högre andel fasta avsättningar från bland annat kalium och klor under denna korta mätperiod som genomfördes. Det kan dock inte uteslutas att de minskade avsättningarna av kalium och klor berodde på just tillsatsen av magnesium.

Controle da porosidade em fases vítreas formadas pela ação de fundentes em cerâmicas gresificadas

O presente trabalho teve como objetivo investigar os fenômenos que controlam a porosidade em corpos cerâmicos com fases vítreas, formadas pela ação de fundentes, e associá-los com sua microestrutura final. Foram selecionados os fundentes albita, feldspato alcalino, wollastonita e espodumênio, representativos daqueles comercializados no setor cerâmico, a partir de critérios como teor e tipo de álcali, e teor em SiO2 e Al2O3 na composição química. Estes fundentes foram formulados com cada uma das seguintes matérias-primas e combinações destas: quartzo, caulim e talco. As composições foram formuladas com o objetivo de obter-se uma gama de diferentes microestruturas, variando porosidade, e a presença de fases vítreas ou cristalinas. Os corpos cerâmicos foram obtidos em fornos elétricos, tipo mufla, variando-se a temperatura entre 1140 e 1260°C, conforme a formulação investigada. Foram determinadas as propriedades dos corpos cerâmicos, como porosidade aparente, absorção de água e retração linear. Os resultados obtidos foram associados com sua microestrutura e formulação. Para tanto, fez-se uso de microscopia eletrônica de varredura e difratometria de raios-X. Em especial, a porosidade foi avaliada quanto sua distribuição, morfologia e tamanho, e sua influência na definição da microestrutura final, e relação com propriedades dos corpos cerâmicos investigados. Os resultados obtidos indicaram que o comportamento dos fundentes em massas cerâmicas define decisivamente a formação da porosidade em função da composição química do fundente e da combinação desta com a dos outros constituintes da massa cerâmica. O espodumênio forma fase vítrea reagindo basicamente com o quartzo em baixas temperaturas, retendo a porosidade principalmente junto às trincas de contração do mesmo. A albita propicia na expansão da porosidade e interconexão da mesma. O feldspato alcalino forma um líquido de maior viscosidade mantendo a menor porosidade e de maneira mais isolada. A wollastonita reage de modo diferenciado dos demais no que diz respeito à sílica presente, reagindo melhor na presença do alumínio e do magnésio.

Effects of Purified Saccharomyces cerevisiae (1→3)-β-Glucan on Venous Ulcer Healing

Water-insoluble glucan was isolated from the baker’s yeast Saccharomyces cerevisiae. The yeast cells were treated with alkali and the residue then with acid. Chemical and NMR (1D and 2D) analyses showed that a linear (1→3)-β-glucan was purified that was not contaminated with other carbohydrates, proteins or phenolic compounds. The effects of the glucan on wound healing were assessed in human venous ulcers by histopathological analysis after 30 days of topical treatment. (1→3)-β-glucan enhanced ulcer healing and increased epithelial hyperplasia, as well as increased inflammatory cells, angiogenesis and fibroblast proliferation. In one patient who had an ulcer that would not heal for over 15 years, glucan treatment caused a 67.8% decrease in the area of the ulcer. This is the first study to investigate the effects of (1→3)-β-glucan on venous ulcer healing in humans; our findings suggest that this glucan is a potential natural biological response modifier in wound healing

Effects of Purified Saccharomyces cerevisiae (1→3)-β-Glucan on Venous Ulcer Healing

Water-insoluble glucan was isolated from the baker’s yeast Saccharomyces cerevisiae. The yeast cells were treated with alkali and the residue then with acid. Chemical and NMR (1D and 2D) analyses showed that a linear (1→3)-β-glucan was purified that was not contaminated with other carbohydrates, proteins or phenolic compounds. The effects of the glucan on wound healing were assessed in human venous ulcers by histopathological analysis after 30 days of topical treatment. (1→3)-β-glucan enhanced ulcer healing and increased epithelial hyperplasia, as well as increased inflammatory cells, angiogenesis and fibroblast proliferation. In one patient who had an ulcer that would not heal for over 15 years, glucan treatment caused a 67.8% decrease in the area of the ulcer. This is the first study to investigate the effects of (1→3)-β-glucan on venous ulcer healing in humans; our findings suggest that this glucan is a potential natural biological response modifier in wound healing

Obtenção de óxidos a base de níquel e cobalto para reação de oxidação parcial do metano

Nickel-based catalysts supported on alumina have been widely used in various reactions to obtain synthesis gas or hydrogen. Usually, higher conversion levels are obtained by these catalysts, however, the deactivation by coke formation and sintering of metal particles are still problems to be solved. Several approaches have been employed in order to minimize these problems, among which stands out in recent years the use of additives such as oxides of alkali metals and rare earths. Similarly, the use of methodologies for the synthesis faster, easier, applicable on an industrial scale and to allow control of the microstructural characteristics of these catalysts, can together provide the solution to this problem. In this work, oxides with spinel type structure AB2O4, where A represents divalent cation and B represents trivalent cations are an important class of ceramic materials investigated worldwide in different fields of applications. The nickel cobaltite (NiCo2O4) was oxides of spinel type which has attracted considerable interest due to its applicability in several areas, such as chemical sensors, flat panel displays, optical limiters, electrode materials, pigments, electrocatalysis, electronic ceramics, among others. The catalyst precursor NiCo2O4 was prepared by a new chemical synthesis route using gelatine as directing agent. The polymer resin obtained was calcined at 350°C. The samples were calcined at different temperatures (550, 750 and 950°C) and characterized by X ray diffraction, measurements of specific surface area, temperature programmed reduction and scanning electron microscopy. The materials heat treated at 550 and 750°C were tested in the partial oxidation of methane. The set of techniques revealed, for solid preparations, the presence of the phase of spinel-type structure with the NiCo2O4 NixCo1-xO solid solution. This solid solution was identified by Rietveld refinement at all temperatures of heat treatment. The catalyst precursors calcined at 550 and 750°C showed conversion levels around 25 and 75%, respectively. The reason H2/CO was around 2 to the precursor treated at 750°C, proposed reason for the reaction of partial oxidation of methane, one can conclude that this material can be shown to produce synthesis gas suitable for use in the synthesis Fischer-Tropsch process

Obtenção de filtro cerâmico a partir da diatomita e casca de arroz carbonizada visando tratamento de efluente têxtil

The effluents released by the textile industry have high concentrations of alkali, carbohydrates, proteins, in addition to colors containing heavy metals. Therefore, a filter was prepared aiming primarily to the removal of color. In order to prepare this filter, rice hulls and diatomite were used, which have in their structure, basically amorphous hydrated silica. The silica exists in three crystalline forms: quartz, tridymite and cristobalite. In accordance with the above considerations, this study was divided into two stages; the first corresponds to the preparation of the filter and the second to carry out the tests in the effluent/filter in order to verify the efficiency of the color removal. First, the raw material was subjected to a chemical analysis and XRD, and then the diatomite was mixed, via humid, with a planetarium windmill with 20 %, 40 %, 60 % and 80 % of rice husk ash. To the mixture, 5 % carboxymethylcellulose (CMC) was added as a binder at room temperature. The samples were uniaxially compacted into metallic matrix of 0.3 x 0.1 cm² of area at a pressure of 167 MPa by means of hydraulic press and then sintered at temperatures of 1,000 °C, 1,200 °C and 1,400 °C for 1 h and submitted to granulometry test using laser, linear retraction, water absorption, apparent porosity and resistance to bending, DTA, TMA and XRD. To examine the pore structure of the samples scanning electron microscope (SEM) was used. Also tests were carried out in a mercury porosimeter to verify the average size of the pores and real density of the samples. In the second stage, samples of the effluent were collected from a local industry, whose name will be preserved, located in Igapó, in the State of Rio Grande do Norte - RN. The effluent was first pretreated before filtration and then subjected to a treatment of flotation. The effluent was then characterized before and after filtration, with parameters of color, turbidity, suspended solids, pH, chemical and biochemical oxygen demand (COD and BOD). Thus, through the XRD analysis the formation of cristobalite α in all samples was observed. The best average size of pore was found to be 1.75 μm with 61.04 % apparent porosity, thus obtaining an average 97.9 % color removal and 99.8 % removal of suspended solid

Adição de resíduo cerâmico em pastas geopoliméricas para cimentação de poços de petróleo

The development of activities the of oil and gas sector have promoted the search for suitable materials for cementing oil wells. In the state of the Rio Grande do Norte, the integrity of the cement sheath tends to be impaired during steam injection, a procedure necessary to increase oil recovery in reservoirs with low-viscosity oil. The geopolymer is a material that can be used as alternative cement, since it has been used in the production of fire-resistant components, building structures, and for the control of toxic or radioactive residues. Geopolymers result from condensation polymer alkali aluminosilicates and silicates resulting three-dimensional polymeric structures. They are produced in a manner different from that of Portland cement, which is made an activating solution that is mixed with geopolymer precursor. Among the few works studied allowed us to conclude that the pastes prepared with metakaolin as precursor showed better performance of its properties. Several studies show the addition of waste clay as a means of reducing cost and improving end of the folder properties. On this basis, the goal is to study the influence of the addition of ceramic waste in geopolymer paste. To develop the study of rheology tests were carried out, filtered, thickening time, compressive strength, free water, specific gravity and permeability, according to the American Pretoleum Institute (API). The results for all formulations studied show that the folders have high mechanical strength to a light paste; low filtrate volume, absence of free water, very low permeability, slurry, consistent with a light paste, and thickening time low that can be corrected with the use of a retardant handle. For morphological characterization, microstructural, physical, chemical and thermal tests were carried out by XRD, MEV, DTA, TG, FTIR. In the trial of XRD, it was found that geopolymer is an amorphous material, with a peak of crystalline kaolinite. In tests of TG / DTA, revealed the presence of a significant event, which represents the mass loss related to water, and also observed the reduction of weight loss by increasing the concentration of ceramic waste. In the trial of MEV, we found a uniform matrix without the presence of other phases. In the trial of FT-IR, we observed the presence of the band related to water. From all results it was determined that the optimum concentration range of use is between 2.5 and 5% of waste ceramic

Características físico-químicas do grão de cultivares de arroz em função da adubação nitrogenada

Rice (Oryza sativa L.) stands out as a staple food of the world population due to important nutritional properties. However, rice physico-chemical parameters vary according to genotype and management, for example, the use of nitrogen fertilizer. The aim of this work was to evaluate physico-chemical parameters of grains from thirteen cultivars of upland rice under supplemental sprinkler irrigation and fertilized with different nitrogen rates by topdressing (0, 40, 80, 120 and 160 kg ha(-1)). Parameters such as milling efficiency, commercial grade, gelatinization temperature, as well as total nitrogen and crude protein contents of grains were evaluated. Nitrogen fertilization positively influences the whole grain yield, especially IAC 25 and BRS Colosso. BRS Aroma, IAC 202, IAC 500, BEST 2000, Curinga and Baldo have a high percentage of broken grains. The cultivars Baldo and Carnaroli (appropriate for Italian cuisine), IAC 25 and Caiapo are classified as long grain and the others, as long-thin. The cultivars, except CIRAD 141, displayed grain gelatinization temperature between intermediate and low, providing quick cooking. The grain content protein varies among cultivars, and it can be increased with nitrogen fertilization.

Estabilidade aeróbia, pH e dinâmica de desenvolvimento de microrganismos da cana-de-açúcar in natura hidrolisada com cal virgem

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

Análise numérica do efeito de fatores influentes da reação álcali-agregado no desempenho de estruturas de concreto

The aim of this work is the numerical simulation of the mechanical performance of concrete affected by Alkali-Aggregate Reaction or RAA, reported by Stanton in 1940. The RAA has aroused attention in the context of Civil Engineering from the early 80, when they were reported consequences of his swelling effect in concrete structures, including cracking, failure and loss of serviceability. Despite the availability of experimental results the problem formulation still lacks refinement so that your solution remains doubtful. The numerical simulation is important resource for the assessment of damages in structures caused by the reaction, and their recoveries The tasks of support of this work were performed by means of the finite element approach, about orthotropic non-linear formulation, and, thermodynamic model of deformation by RAA. The results obtained revealed that the swelling effect of RAA induced decline of the mechanical performance of concrete by decreasing the margin of safety prior to the material failure. They showed that the temperature influences, exclusively, the kinetics of the reaction, so that the failure was the more precocious the higher the temperature of the solid mass of concrete

Processamento da cana-de-açúcar: efeitos sobre a digestibilidade, o consumo e a taxa de passagem

O objetivo neste trabalho foi estudar o efeito do tratamento alcalino da cana-de-açúcar com hidróxido de sódio (1,5 a 50% de NaOH) sobre a digestibilidade total e o consumo de matéria seca das dietas experimentais e as taxas de passagem das canas-de-açúcar. Foram utilizados quatro bovinos mestiços (Zebu x Holandês) alimentados com canas-de-açúcar in natura, hidrolisada, hidrolisada fenada e hidrolisada ensilada como fontes volumosas, constituindo 70% das dietas. O tratamento alcalino foi mais eficiente na fração fibra, proporcionando aumentos de pelo menos 45% na digestibilidade. Os aumentos de 25,0 e 16,7% no consumo das dietas contendo as cana-de-açúcar hidrolisada (1,5% PV) e hidrolisada fenada (1,4% PV) provavelmente foram influenciados pela maior digestibilidade da fibra. Os valores estimados de taxa de passagem ruminal no ceco-cólon e o tempo de retenção em cada compartimento não diferiram entre as cana-de-açúcar in natura, hidrolisada e hidrolisada fenada. Entretanto, para a cana-de-açúcar hidrolisada ensilada, observaram-se as menores taxas (1,5 e 7,4%/h) e o maior tempo de retenção (71,4 horas). Concluiu-se que o tratamento alcalino com hidróxido de sódio, com ou sem fenação, melhorou a digestão da fibra da cana-de-açúcar no trato digestivo total e proporcionou acréscimo do consumo de matéria seca da cana-de-açúcar hidrolisada, sem afetar a taxa de passagem. Entretanto, a posterior ensilagem pode não trazer esses benefícios.