A residual‐based Allen–Cahn phase field model for the mixture of incompressible fluid flows

The hydrodynamics of fluid mixtures is receiving more and more attention in many science and engineering applications. Within the techniques for dealing with front displacements and moving boundaries between different density and/or viscosity fluids, phase fields are a class of models in which a diffusive transition region is taken into account instead of a steep interface. Although these models have a physical motivation, they require the definition of extra parameters. In order to make it less parameter dependent, the classic Allen–Cahn phase field model is modified, exploring its similarities with residual‐based discontinuity‐capturing schemes, making the phase field equation dependent on its own residual. We solve the coupling between incompressible viscous fluid flow and the phase field advective–diffusive–reactive transport to simulate the main processes in interface tension and/or buoyancy driven problems. For the solution of the Navier–Stokes and transport equations, we use a stabilized finite element formulation. The implementation has been performed using the libMesh finite element library, written in C++ , which provides support for adaptive mesh refinement and coarsening. A chemical convection benchmark problem is used to validate the proposed model, and then we solve two bubble interaction problems. Copyright © 2014 John Wiley & Sons, Ltd.     

Color and fastness of natural dyes encapsulated by a sol-gel process for dyeing natural and synthetic fibers

Natural dyes, namely, indigo carmine, cochineal carmine, curcumin and annatto, were encapsulated in silica by a sol-gel method and applied in the dyeing of different textile fibers by exhaustion. For comparative reasons, dyeing using the free (non-encapsulated) bare dyes was also carried out. The hybrid materials were analyzed by a set of techniques to investigate their elemental, structural, textural and morphological properties, and the results showed that it was possible to obtain stable natural dyes for applications in textile dyeing. The silica-structured dyes showed better affinities with the fibers (WO, PA, PAC and PET) in dyeing with cochineal carmine, while cotton (CO) showed better affinities with the encapsulated curcumin and annatto dyes. The performances of the encapsulated dyes were evaluated by color and washing fastness measurements and resulted in improved dye absorption and wash fastness properties. The color change and color transfer measurements of the encapsulated dyes were better (rated at 4–5 on a scale of 1–5) compared to the bare dyes.

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An expeditious method for the determination of organochlorine pesticides residues in estuarine sediments using microwave assisted pre-extraction and automated headspace solid-phase microextraction coupled to gas chromatography-mass spectrometry

Determination of organochlorine pesticides (OCPs) in sediments implicates extraction of these compounds from the matrix, which is difficult owing to strong interaction among OCPs and different constituents of the sediments, particularly organic content. The method here described is a combination of microwave assisted extraction (MAE), headspace solid-phase microextraction (HS-SPME) and gas chromatography-mass spectrometry (GC-MS), acting in selected-ion storage mode, or GC-electron capture detector (ECD, for routine analysis). Methanol was used as extracting solvent and aliquots of the MAE extracts (after inclusion of a step for sulfur elimination when required) were used to prepare aqueous solutions for HS-SPME. A complete automation of the SPME procedure increases the sample throughput, including standard addition for calibration purpose. The procedure has the advantage of exclude additional clean-up steps and pre-concentration before SPME. Application to reference sediments of different characteristics revealed absence of significant interferences from the matrix for alpha-lindane, gamma-lindane, aldrin, dieldrin, endrin, 4,4'-DDT, 4,4'-DDD, 4,4'-DDE, heptachlor, heptachlor epoxide and good sensitivity. Detection limits ranged from 0.005 to 0.11 ng of OCP per gram of dried sediment using GC-MS and from 0.01 to 0.26 ngg(-1) using GC-ECD. The linear response ranges embraced 5-6 orders of magnitude (up to 1000 ngg(-1)) in GC-MS, being narrower for GC-ECD. The method was successfully applied to sandy and muddy sediments from Portuguese rivers estuaries, enabling quantification of seven OCPs. The method resulted effective, relatively simple and fast, being suitable for routine monitoring of residues of OCPs from sediments of different grain size and organic matter content, which influence concentration, mobility and availability of contaminants.     

17O solid-state NMR and first-principles calculations of sodium trimetaphosphate (Na3P3O9), tripolyphosphate (Na5P3O10), and pyrophosphate (Na4P2O7)

The assignment of high-field (18.8 T) (17)O MAS and 3QMAS spectra has been completed by use of first-principles calculations for three crystalline sodium phosphates, Na 3P 3O 9, Na 5P 3O 10, and Na 4P 2O 7. In Na 3P 3O 9, the calculated parameters, quadrupolar constant ( C Q), quadrupolar asymmetry (eta Q), and the isotropic chemical shift (delta cs) correspond to those deduced experimentally, and the calculation is mandatory to achieve a complete assignment. For the sodium tripolyphosphate Na 5P 3O 10, the situation is more complex because of the free rotation of the end-chain phosphate groups. The assignment obtained with ab initio calculations can however be confirmed by the (17)O{ (31)P} MAS-J-HMQC spectrum. Na 4P 2O 7 (17)O MAS and 3QMAS spectra show a complex pattern in agreement with the computed NMR parameters, which indicate that all of the oxygens exhibit very similar values. These results are related to structural data to better understand the influence of the oxygen environment on the NMR parameters. The findings are used to interpret those results observed on a binary sodium phosphate glass.     

New sensitive fluorophores for selective DNA detection

4,7-Disubstituted benzothiadiazoles containing 1-arylethynyl and 4-methoxyphenyl groups are selective photoluminescent "light up" probes to duplex DNA with unprecedented sensibility in both spectrophotometric and spectrofluorimetric measurements.     

Simulation and design of a bandpass filter on metasubstrates

This work presents an analysis of the microstrip bandpass filter on metamaterial substrates. The filter is composed of two ring resonators with quarter-wavelength side-coupled sections. The filter input is provided, as well as the output port, using a quarter-wavelength side-coupled microstrip line section. Simulations by finite element method have been carried out to verify the effect of the metamaterial substrate properties on the filter performance, and to compare these results to those obtained considering isotropic substrate.     

The chemical ecology of cyanobacteria

This review covers the literature on the chemically mediated ecology of cyanobacteria, including ultraviolet radiation protection, feeding-deterrence, allelopathy, resource competition, and signalling. To highlight the chemical and biological diversity of this group of organisms, evolutionary and chemotaxonomical studies are presented. Several technologically relevant aspects of cyanobacterial chemical ecology are also discussed.