Water as a source for oxygen incorporation into acceptor doped SrTiO3 single crystals

The possibility of the incorporation of oxygen and deuteron stemming from the dissociation of water into iron doped strontium titanate single crystals with two different iron concentrations (0.13 and 0.013 at.% Fe) has been investigated. Double labeled water (²H₂¹⁸O) was used for Isotope Exchange Depth Profiling. It acts as an incorporation source of ¹⁸O into Fe-doped SrTiO₃(100) single crystals. Total dissociation of the water takes place in the vicinity of the SrTiO₃ surface and both oxygen and deuteron incorporate into the SrTiO₃. The results of the diffusion profile evaluation confirm that oxygen and deuteron migrate independently in the bulk. Oxygen incorporates into the material at high incorporation rates, practically comparable with the ones resulting from an O₂ atmosphere. The interaction of H₂O with SrTiO₃(100) surfaces was further studied with Metastable Induced Electron Spectroscopy and Ultraviolet Photoelectron Spectroscopy. Neither partial dissociation of water molecules nor any significant formation of surface OD groups was observed.     

Theoretical analysis of the all-fiberized, dispersion-managed regenerator for simultaneous processing of WDM channels

The concept of the all-fiberized multi-wavelength regenerator is analyzed, and the design methodology for operation at 40 Gb/s is presented. The specific methodology has been applied in the past for the experimental proof-of-principle of the technique, but it has never been reported in detail. The regenerator is based on a strong dispersion map that is implemented using alternating dispersion compensating fibers (DCF) and single-mode fibers (SMF), and minimizes the nonlinear interaction between the wavelength-division multiplexing (WDM) channels. The optimized regenerator design with + 0.86 ps/nm/km average dispersion of the nonlinear fiber section is further investigated. The specific design is capable of simultaneously processing five WDM channels with 800 GHz channel spacing and providing Q-factor improvement higher than 1 dB for each channel. The cascadeability of the regenerator is also indicated using a 6-node metropolitan network simulation model.     

Prediction of draft forces in cohesionless soil with the Discrete Element Method

The Discrete Element Method (DEM) is applied to predict draft forces of a simple implement in cohesionless granular material. Results are compared with small-scale laboratory tests in which the horizontal force is measured at a straight blade. This study is focused on the case of cohesionless material under quasi-static conditions.The DEM requires the calibration of the local contact parameters between particles to adjust the bulk material properties. The most important bulk property is the angle of internal friction ?. In the DEM, the shear resistance is limited in the case of spherical particles due to excessive particle rotations. This is cured by retaining rotations of the particles. Although this is known to prevent the material from developing shear bands, the model still turns out to be capable of predicting the reaction force on the blade.In contrast to empirical formulas for this kind of application, the DEM model can easily be extended to more complex tool geometries and trajectories. This study helps to find a simple and numerically efficient setup for the numerical model, capable of predicting draft forces correctly and so allowing for large-scale industrial simulations.     

Non-steroidal antiinflammatory drug-copper(II) complexes: structure and biological perspectives

Copper(II) complexes with the non-steroidal antiinflammatory drug mefenamic acid in the presence of aqua or nitrogen donor heterocyclic ligands (2,2'-bipyridine, 1,10-phenanthroline, 2,2'-bipyridylamine or pyridine) have been synthesized and characterized. The crystal structures of [(2,2'-bipyridine)bis(mefenamato)copper(II)], 2, [(2,2'-bipyridylamine)bis(mefenamato)copper(II)], 4, and [bis(pyridine)bis(methanol)bis(mefenamato)copper(II)], 5, have been determined by X-ray crystallography. UV study of the interaction of the complexes with calf-thymus DNA (CT DNA) has shown that the complexes can bind to CT DNA and [bis(aqua)tetrakis(mefenamato)dicopper(II)] exhibits the highest binding constant to CT DNA. The cyclic voltammograms of the complexes in the presence of CT DNA solution have shown that the complexes can bind to CT DNA by the intercalative binding mode verified also by DNA solution viscosity measurements. Competitive studies with ethidium bromide (EB) indicate that the complexes can displace the DNA-bound EB suggesting strong competition with EB. Mefenamic acid and its complexes exhibit good binding propensity to human or bovine serum albumin protein having relatively high binding constant values. All the compounds have been tested for their antioxidant and free radical scavenging activity as well as for their in vitro inhibitory activity against soybean lipoxygenase showing significant activity.     

DNS of Fractal-Generated Turbulence

An innovative approach which combines high order compact schemes, Immersed Boundary Method and an efficient domain decomposition method is used to perform high fidelity Direct Numerical Simulations (DNS) of four spatially evolving turbulent flows, one generated by a regular grid and three generated by fractal square grids. The main results which we have been able to obtain from these simulations are the following: the vorticity field appears more clustered when generated by fractal square grids compared to a regular grid; fractal square grids generate higher vorticities and turbulence intensities than a regular grid; the flow holds clear geometrical imprints of the fractal grids far downstream, a property which could be used in the future for flow design, management and passive control; the DNS obtained with fractal grids confirmed the existence of two turbulent regions, one where the turbulence progressively amplifies closer to the grid (the production region) followed by one where the turbulence decays; the energy spectra of fluctuating turbulent velocities at various locations in the production region of the flow provide some information on how the turbulence is generated at the smallest scales first near the grid where the smallest wakes are dominant, followed by progressively smaller turbulent frequencies further downstream where progressively larger wakes interact.     

Density functional study of structural, electronic, and optical properties of small bimetallic ruthenium-copper clusters

The structural, electronic, bonding, magnetic, and optical properties of bimetallic [Cu(n)Ru(m)](+/0/-) (n + m ≤ 3; n, m = 0-3) clusters were computed in the framework of the density functional theory (DFT) and time-dependent DFT (TD-DFT) using the full-range PBE0 nonlocal hybrid GGA functional combined with the Def2-QZVPP basis sets. Several low-lying states have been investigated and the stability of the ground state spinomers was estimated with respect to all possible fragmentation schemes. Molecular orbital and population analysis schemes along with computed electronic parameters illustrated the details of the bonding mechanisms in the [Cu(n Ru(m)](+/0/-) clusters. The TD-DFT computed UV-visible absorption spectra of the bimetallic clusters have been fully analyzed and assignments of all principal electronic transitions were made and interpreted in terms of contribution from specific molecular orbital excitations.     

A 2D fit with background measurement constraints to boost the Higgs →ZZ<Superscript>(∗)</Superscript>→4<Emphasis Type="Italic">ℓ</Emphasis> discovery potential at the LHC

A data-driven method for simultaneously extracting a potential Higgs → ZZ^(∗) → 4e, 4μ, 2e2μ signal and its dominant backgrounds, is presented. The method relies on a combined fit of the 2-lepton, Z^(∗), and 4-lepton invariant masses. The fit is assisted by normalization of the Z+X backgrounds in data control regions. The Higgs discovery potential for the next few years of LHC running is presented. The demonstrated high sensitivity of the method makes it ideal for the search performed by the ATLAS and CMS experiments.     

Hybrid Compound Block Copolymer Micelles Encapsulating Gold Nanoparticles

We report here on the formation of hybrid compound block copolymer micelles encapsulating gold nanoparticles, utilizing a direct and general preparation method. The giant hybrid compound micelles are structured with micelles of PS‐b‐P2VP with gold nanoparticles in their P2VP core and PI‐b‐PS chains as the outer part of the compound micelles. The gold nanoparticles were produced using gold ion‐loaded PS‐b‐P2VP micelles as a nanoreactor, in a PS selective solvent (toluene), by the subsequent reduction of gold ions. The synthesis of the gold nanoparticles was monitored by UV‐vis spectroscopy. The gold containing micelles were then encapsulated in larger micelles of PI‐b‐PS copolymer, by successive utilization of toluene and heptane with the intermediate evaporation of toluene. The nanoassembly of the compound materials comprised a PI corona and a PS compound core, with P2VP/Au⁰ domains, and was characterized using UV‐vis spectroscopy, dynamic light scattering and transmission electron microscopy.

     

Colloidal crystal growth at externally imposed nucleation clusters

We study the conditions under which and how an imposed cluster of fixed colloidal particles at prescribed positions triggers crystal nucleation from a metastable colloidal fluid. Dynamical density functional theory of freezing and Brownian dynamics simulations are applied to a two-dimensional colloidal system with dipolar interactions. The externally imposed nucleation clusters involve colloidal particles either on a rhombic lattice or along two linear arrays separated by a gap. Crystal growth occurs after the peaks of the nucleation cluster have first relaxed to a cutout of the stable bulk crystal.