Large-scale grid-enabled lattice Boltzmann simulations of complex fluid flow in porous media and under shear

Well-designed lattice Boltzmann codes exploit the essentially embarrassingly parallel features of the algorithm and so can be run with considerable efficiency on modern supercomputers. Such scalable codes permit us to simulate the behaviour of increasingly large quantities of complex condensed matter systems. In the present paper, we present some preliminary results on the large-scale three-dimensional lattice Boltzmann simulation of binary immiscible fluid flows through a porous medium, derived from digitized X-ray micro-tomographic data of Bentheimer sandstone, and from the study of the same fluids under shear. Simulations on such scales can benefit considerably from the use of computational steering, and we describe our implementation of steering within the lattice Boltzmann code, called LB3D, making use of the RealityGrid steering library. Our large-scale simulations benefit from the new concept of capability computing, designed to prioritize the execution of big jobs on major supercomputing resources. The advent of persistent computational grids promises to provide an optimal environment in which to deploy these mesoscale simulation methods, which can exploit the distributed nature of computer, visualization and storage resources to reach scientific results rapidly; we discuss our work on the grid-enablement of lattice Boltzmann methods in this context.     

Applications of contaminant fate and bioaccumulation models in assessing ecological risks of chemicals: a case study for gasoline hydrocarbons

Mass balance models of chemical fate and transport can be applied in ecological risk assessments for quantitative estimation of concentrations in air, water, soil, and sediment. These concentrations can, in turn, be used to estimate organism exposures and ultimately internal tissue concentrations that can be compared to mode-of-action-based critical body residues that induce toxic effects. From this comparison, risks to the exposed organism can be evaluated. To demonstrate the use of fate models in ecological risk assessment, we combine the EQuilibrium Criterion (EQC) environmental fate model with a simple screening level biouptake model for three representative organisms: a bird, a mammal, and a fish. This effort yields estimates of internal body concentrations that can be compared with levels known to elicit toxic effects. As an illustration, we present an analysis of 24 hydrocarbon components of gasoline that differ in properties but are assumed to elicit toxicity by a common narcotic mode of action. Results demonstrate that differences in chemical properties and mode of entry into the environment lead to profound differences in the efficiency of transport from emission to target biota. We discussthe implications of these results and draw attention to the insights gained about regional fate and ecological risks associated with gasoline. This approach is suitable for assessing single chemicals or mixtures that have similar modes of action. We conclude that the model-based methodologies presented are widely applicable for screening level ecological risk assessments that support effective chemicals management.     

Observation of Lateral Displacement of an Optical Beam Enhanced by Surface Plasmon Excitation

Abstract

The lateral shift of a light beam suffering total reflection can be enhanced by the excitation of a surface plasmon wave. A shift of ?19 μm was obtained in one total reflection at the surface plasmon resonance. A characteristic double-peak structure was observed in the reflected field as predicted by theory.     

Formulative Study and Intracellular Fate Evaluation of Ethosomes and Transethosomes for Vitamin D3 Delivery

In this pilot study, ethosomes and transethosomes were investigated as potential delivery systems for cholecalciferol (vitamin D3), whose deficiency has been correlated to many disorders such as dermatological diseases, systemic infections, cancer and sarcopenia. A formulative study on the influence of pharmaceutically acceptable ionic and non-ionic surfactants allowed the preparation of different transethosomes. In vitro cytotoxicity was evaluated in different cell types representative of epithelial, connective and muscle tissue. Then, the selected nanocarriers were further investigated at light and transmission electron microscopy to evaluate their uptake and intracellular fate. Both ethosomes and transethosomes proven to have physicochemical properties optimal for transdermal penetration and efficient vitamin D3 loading; moreover, nanocarriers were easily internalized by all cell types, although they followed distinct intracellular fates: ethosomes persisted for long times inside the cytoplasm, without inducing subcellular alteration, while transethosomes underwent rapid degradation giving rise to an intracellular accumulation of lipids. These basic results provide a solid scientific background to in vivo investigations aimed at exploring the efficacy of vitamin D3 transdermal administration in different experimental and pathological conditions.     

The Role of Higher Lying Electronic States in Charge Photogeneration in Organic Solar Cells

The role of excess photon energy on charge generation efficiency in bulk heterojunction solar cells is still an open issue for the organic photovoltaic community. Here, the spectral dependence of the internal quantum efficiency (IQE) for a poly[2,6‐(4,4‐bis‐(2‐ethylhexyl)‐4H‐cyclopenta[2,1‐b;3,4‐b]­dithiophene)‐alt‐4,7‐(2,1,3‐benzothiadiazole)]:6,6‐phenyl‐C₆₁‐butyric acid methyl ester (PCPDTBT:PC60BM)‐based solar cell is derived combining accurate optoelectronic characterization and comprehensive optical modeling. This joint approach is shown to be essential to get reliable values of the IQE. Photons with energy higher than the bandgap of the donor material can effectively contribute to enhance the IQE of the solar cell. This holds true independently of the device architecture, reflecting an intrinsic property of the active material. Moreover, the nanomorphology of the bulk heterojunction plays a crucial role in determining the IQE spectral dependence: the coarser and more crystalline, the lesser the gain in IQE upon high energy excitation.     

Interactions between anthocyanins and organic food molecules in model systems

The interactions between different glucosidic anthocyanins (pelargonin, cyanin, delphinin, malvin and petunin) and some organic compounds (lactic, galacturonic, tannic, phenolic and sinapic acids; pyrogallol, furfural, pectin, cellulose, hydrolitic lignin) which are present in food‐stuffs were investigated at pH 3.0–4.3 and 25 °C. The interactions were monitored by means of u.v.‐VIS spectra and their different behaviours were highlighted by following changes in absorbance over a range of wavelengths (Δλ and ΔA). Significant effects on absorbance were detected and are discussed in terms of the phenomenon of co‐pigmentation.     

Determination of Young's Modulus of Thin Films

An improved vibrating-reed method is described for determining Young's modulus of thin films deposited on both sides of a substrate. This technique consists of measuring the resonant frequency of a cantilever composite beam obtained by coating both sides of a substrate. The calculation procedure is presented to evaluate the film modulus from sample geometry, material density, and mechanical resonant frequency. For accurate determination of resonant frequency, the phase angle between the exciting and vibration signals is analyzed. Using the proposed technique, Young's modulus of ZrO₂ thin films is calculated, obtaining a value in agreement with literature data.     

Influence of olive cultivars and period of harvest on the contents of Cu,Cd, Pb,and Zn in virgin olive oils

Levels of four of the major pollutant heavy metals were assessed by ICP-OES in virgin olive oil monocultivar samples. The data showed high variability within cultivars for lead and zinc, whereas, for cadmium and copper, no statistical difference was observed. The influence of the cultivar and the stage of ripening of olives on heavy metal content was assessed; zinc was the only metal with a great variability within the first and the second harvest. All olive samples were processed with the same milling apparatus.     

Multi layer structure for encapsulation of organic transistors

A novel encapsulation structure to protect organic thin film transistors against oxygen and moisture contaminations is presented. The sealing architecture is comprised of three-layers: aluminum oxide deposited by means of Atomic Layer Deposition is the actual capping layer, while cross-linked poly-vinylphenol and poly-vinylphenol prevent the contamination/damage of the underlying organic semiconductor during the oxide growth. The process has negligible impact on device mobility but it enables poly-3-hexylthiophene based transistors to operate with an on/off ratio in excess of 10³ even after 100 days of continuous ambient air exposure.     

Fast and air stable near-infrared organic detector based on squaraine dyes

In search for an organic material suitable for the detection of near-infrared electromagnetic radiation and at the same time capable of air stable operation of related devices, so to address the many applications envisaged with this technology (remote control, chemical/biological sensing, optical communication, spectroscopic and medical instruments), we explore the performance of a blend of hydrazone end-capped symmetric squaraines and phenyl C₆₁ butyric acid methyl ester. We succeed in developing air stable solution-processed devices with external quantum efficiency in the NIR as high as 3.5% and response times of few hundreds of nanoseconds. Essential to these achievements has been a detailed characterization of the devices performed by correlating the optoelectronic performances to the morphology of the layers (extracted from AFM measurements) and to the charge carrier mobility (extracted from transistor structures), enabling their optimization at the chemical level, by tailoring the squaraine substitution pattern, and at the device level, by tuning the blend composition. We show that a good balance between holes and electrons mobility is essential for high EQE and fast response speed, and that a smooth morphology is mandatory to achieve long term air stability and operability with no need for encapsulation.