Studies on adsorption equilibrium of xylenes in AEL framework using biased GCMC and energy minimization

The adsorption of xylene isomers in AlPO₄-11 (AEL network) was investigated using biased grand canonical Monte Carlo (GCMC) simulations. Preferential o-xylene adsorption was predicted by the simulations, in agreement with previously reported experimental data. In AlPO₄-11 the selective adsorption behavior comes from the smaller length of the o-xylene molecule along the crystallographic c-axis compared to p-xylene. This is in contrast to AlPO₄-5 and AlPO₄-8, where the ortho-selectivity is caused by the characteristic face-to-face positioning of o-xylene. Energy minimization studies were also performed in a flexible AlPO₄-11 lattice to study the structural changes upon xylene adsorption. The energy minimization study showed that the AlPO₄-11 crystal distorts upon p- and o-xylene adsorption. The distortion mechanism is related to the strong interaction between xylene methyl groups and the sieve oxygen atoms in the O3 position in the wide region of the pore.     

OpenCOPI: middleware integration for Ubiquitous Computing

In this paper, we present OpenCOPI (Open COntext Platform Integration), a Service-Oriented Architecture-based middleware platform that supports the integration of services provided by distinct sources, ranging from services offered by simple systems to more complex services provided by context-provision middleware. OpenCOPI offers selection and composition mechanisms to, respectively, select and compose services provided by different sources, considering applications of both Quality of Service and Quality of Context requirements. It also offers an adaptation mechanism that enables to adapt the application execution due to service failures, service quality fluctuation and user mobility. OpenCOPI allows the definition of applications in a higher abstraction level by the specification of a semantic workflow that contains abstract activities. This paper illustrates the use of OpenCOPI in an application from the Gas & Oil Industry and it also shows the evaluation of the main mechanisms of OpenCOPI: the service selection, composition, adaptation and workflow execution.     

Unique Crystal Structure of a Novel Surfactant Protein from the Foam Nest of the Frog Leptodactylus vastus

Breeding by releasing eggs into stable biofoams (“foam nests”) is a peculiar reproduction mode within anurans, fish, and tunicates; not much is known regarding the biochemistry or molecular mechanisms involved. Lv‐ranaspumin (Lv‐RSN‐1) is the predominant protein from the foam nest of the frog Leptodactylus vastus. This protein shows natural surfactant activity, which is assumed to be crucial for stabilizing foam nests. We elucidated the amino acid sequence of Lv‐RSN‐1 by de novo sequencing with mass‐spectrometry and determined the high‐resolution X‐ray structure of the protein. It has a unique fold mainly composed of a bundle of 11 α‐helices and two small antiparallel β‐strands. Lv‐RSN‐1 has a surface rich in hydrophilic residues and a lipophilic cavity in the region of the antiparallel β‐sheet. It possesses intrinsic surface‐active properties, reducing the surface tension of water from 73 to 61 mN m^?1 (15 μg mL^?1). Lv‐RSN‐1 belongs to a new class of surfactants proteins for which little has been reported regarding structure or function.     

Structural Refinement and Photoluminescence Properties of MnWO4 Nanorods Obtained by Microwave-Hydrothermal Synthesis

Manganese tungstate (MnWO₄) nanorods were prepared at room temperature by the co-precipitation method and synthesized after processing in a microwave-hydrothermal (MH) system at 140 °C for 6–96 min. These nanorods were structurally characterized by X-ray diffraction (XRD), Rietveld refinements and Fourier transform (FT)-Raman spectroscopy. The growth direction, shape and average size distribution of nanorods were observed by means of transmission electron microscopy (TEM) and high resolution TEM (HR-TEM). The optical properties of the nanorods were investigated by ultraviolet visible (UV-vis) absorption and photoluminescence (PL) measurements. XRD patterns, Rietveld refinement data and FT-Raman spectroscopy indicate that the MnWO₄ precipitate is not a single phase structure while the nanorods synthesized by MH processing have a wolframite-type monoclinic structure without deleterious phases. FT-Raman spectra exhibited the presence of 17 Raman-active modes from 50 to 1,000 cm⁻¹. TEM and HR-TEM micrographs indicated that the nanorods are aggregated due to surface energy by Van der Waals forces and grow along the [100] direction. UV–vis absorption measurements confirmed non-linear values for the optical band gap (from 3.2 to 2.72 eV), which increased as the MH processing time increased. The structural characterizations indicated that the presence of defects in the MnWO₄ precipitate promotes a significant contribution to maximum PL emission, while MnWO₄ nanorods obtained by MH processing decrease the PL emission due to the reduction of defects in the lattice.     

Maternal Flaxseed Oil During Lactation Enhances Bone Development in Male Rat Pups

Flaxseed oil is an alpha linolenic acid source important in the growth and body development stage; furthermore, this acid acts on adipose tissue and bone health. The aim of this study was to evaluate body composition, fatty acid composition, hormone profile, retroperitoneal adipocyte area and femur structure of pups at weaning, whose mothers were fed a diet containing flaxseed oil during lactation. After birth, pups were randomly assigned: control (C, n = 12) and flaxseed oil (FO, n = 12), rats whose mothers were treated with diet containing soybean or flaxseed oil. At 21 days, the pups were weaned and body mass, length, body composition, biochemical parameter, leptin, osteoprotegerin, osteocalcin, fatty acids composition, intra‐abdominal fat mass and femur structure were analyzed. FO showed (p < 0.05): higher body mass (+12 %) and length (+9 %); body fat mass (g, +45 %); bone mineral density (+8 %), bone mineral content (+55 %) and bone area (+35 %), osteocalcin (+173 %) and osteoprotegerin (+183 %). Arachidonic acid was lower (p < 0.0001), alpha‐linolenic and eicosapentaenoic were higher (p < 0.0001). Intra‐abdominal fat mass was higher (+25 %), however, the retroperitoneal adipocytes area was lower (?44 %). Femur mass (+10 %), distance between epiphyses (+4 %) and bone mineral density (+13 %) were higher. The study demonstrates that adequate flaxseed oil content during a lactation diet plays an important role in the development of pups.     

Babassu Biodiesel Doped with Antioxidants: Assessment of Thermo-Oxidative Stability by Borchardt and Daniels Method

In this study, three antioxidants namely N,N′-di-sec-butyl-p-phenylenediamine (PDA), 2,4,6-Tri-tert-butylphenol/2,6-Di-tert-butylphenol (IONOL), and unsaturated cardanol (U-CDN) were added to babassu biodiesel (BB) at a concentration of 100 mg kg⁻¹ to improve its oxidative stability. Differential Scanning Calorimetry (DSC) was used to evaluate the oxidative stability of the samples using synthetic air atmosphere and two temperatures (25 and 110 °C) instead of the conventional Rancimat method. The kinetic parameters were calculated according to Borchardt and Daniels method (ASTM E2041). All doped samples showed higher thermo-oxidative stability when compared to pure babassu biodiesel with increasing activation energies of 66.5% for PDA, 19.4% for IONOL, and 3.9% for U-CDN. At 25 °C, the babassu biodiesel showed a high oxidation reaction rate of 1.76 × 10⁻¹⁵ min⁻¹. For the doped samples at the same temperature, that rate was reduced by a factor of 2, 200, and 3 × 10⁸ times for U-CDN, IONOL, and PDA, respectively. At 110 °C, the BB and the BB + U-CDN samples showed high reaction rates, whereas the formulations with IONOL and PDA had rates reduced by 10 and 7.4 × 10³ times, respectively. The thermal data showed R² values higher than 0.99. All results confirmed the action of the antioxidants in retarding oxidation reactions in biodiesel. DSC is a promising alternative method for the determination of oxidative stability of biodiesel and its formulations with antioxidants.     

Evaluation of the effect of heat input in superduplex stainless steel deposition by the plasma powder process*

Plasma powder surfacing is one of the latest processes for application of coatings, with control of dilution as its main feature. Surfacing with superduplex stainless steels is an interesting option for the construction and repair of equipment for applications in a highly corrosive environment, allowing the desired characteristics to be achieved: corrosion resistance and good mechanical properties. The aim of this work is to assess the ferrite content in the weld metal and the mechanical characteristics via microhardness profiles in surfacing of C-Mn steel pipes with deposition of UNS S32760 by plasma powder surfacing. Welding operations were carried out on pipes with deposition of SDSS, employing three welding heat input levels, varying the welding speed or the welding current. Then the geometry was analysed, the ferrite content in the weld metal was quantified and the microhardness profile was recorded. Variation in welding heat input caused changes in weld bead geometry, with variation in the welding current producing the most significant changes. Increase in heat input caused decrease in ferrite content of the weld metal. Regarding microhardness, only the condition with a higher level of welding current gave sufficiently high levels of microhardness in the weld metal.     

In Vitro Simultaneous Transfer of Lipids to HDL in Coronary Artery Disease and in Statin Treatment

The exchange of lipids with cells and other lipoproteins is a crucial process in HDL metabolism and for HDL antiatherogenic function. Here, we tested a practical method to quantify the simultaneous transfer to HDL of phospholipids, free-cholesterol, esterified cholesterol and triacylglycerols and to verify the lipid transfer in patients with coronary artery disease (CAD) or undergoing statin treatment. Twenty-eight control subjects without CAD, 27 with CAD and 25 CAD patients under simvastatin treatment were studied. Plasma samples were incubated with a donor nanoemulsion prepared by ultrasonication of the constituent lipids and labeled with radioactive lipids; % lipids transferred to HDL were quantified in the HDL-containing supernatant after chemical precipitation of non-HDL fractions and the nanoemulsion. The assay was precise and reproducible. Increase of temperature (4–37 °C), of incubation period (5 min to 2 h), of HDL-cholesterol concentration (33–244 mg/dL) and of mass of nanoemulsion lipids (0.075–0.3 mg/μL) resulted in increased lipid transfer from the nanoemulsion to HDL. In contrast, increasing pH (6.5–8.5) and albumin concentration (3.5–7.0 g/dL) did not affect lipid transfer. There was no difference between CAD and control non-CAD with regard to the lipid transfer, but statin treatment reduced the transfer to HDL of all four lipids. The test herein described is a valid and practical tool for exploring an important aspect of HDL metabolism.