Laminar flow in a complex geometry: A comparison

This paper reports on the outcome of a workshop of the IAHR Working Group on Refined Modelling of Flows on the subject of computing laminar flows in complex geometries. Flow inside a channel with a smooth expansion was chosen by the organizers of the workshop as a suitable test case for assessing the capabilities of current numerical methods. The results obtained by fifteen participant groups are presented and compared against a suitable benchmark solution. The most important considerations that emerged at the workshop are briefly reported and the conclusions arising from an analysis and comparison of the various solutions are finally provided.     

On the mechanism of charge transport in pentacene

Terahertz transient conductivity measurements are performed on pentacene single crystals, which directly demonstrate a strong coupling of charge carriers to low frequency molecular motions with energies centered around 1.1 THz. We present evidence that the strong coupling to low frequency motions is the factor limiting the conductivity in these organic semiconductors. Our observations explain the apparent paradox of the "bandlike" temperature dependence of the conductivity beyond the validity limit of the band model.     

Large deviations from a macroscopic scaling limit for particle systems with Kac interaction and random potential

We consider a lattice gas in a periodic d-dimensional lattice of width γ⁻¹, γ>0, interacting via a Kac's type interaction, with range and strength γ^d, and under the influence of a random one body potential given by independent, bounded, random variables with translational invariant distribution. The system evolves through a conservative dynamics, i.e. particles jump to nearest neighbor empty sites, with rates satisfying detailed balance with respect to the equilibrium measures. In [M. Mourragui, E. Orlandi, E. Saada, Macroscopic evolution of particles systems with random field Kac interactions, Nonlinearity 16 (2003) 2123–2147] it has been shown that rescaling space as γ⁻¹ and time as γ⁻², in the limit γ→0, for dimensions d3, the macroscopic density profile ρ satisfies, a.s. with respect to the random field, a non-linear integral partial differential equation, having the diffusion matrix determined by the statistical properties of the external random field. Here we show an almost sure (with respect to the random field) large deviations principle for the empirical measures of such a process. The rate function, which depends on the statistical properties of the external random field, is lower semicontinuous and has compact level sets.     

Morphological modifications and surface amorphization in ZnO sonochemically treated nanoparticles

Application of nanoscale materials in photovoltaic and photocatalysis devices and photosensors are dramatically affected by surface morphology of nanoparticles, which plays a fundamental role in the understanding of the physical and chemical properties of nanoscale materials. Zinc oxide nanoparticles with an average size of 20 nm were obtained by the use of a sonochemical technique. X-ray diffraction (XRD) associated to Rietveld refinements and transmission electron microscopy (TEM) were used to study structural and morphological characteristics of the samples. An amorphous shell approximately 10 nm thick was observed in the ultrasonically treated sample, and a large reduction in particle size and changes in the lattice parameters were also observed.     

DNS Scrutiny of the <Emphasis Type="Italic">ζ</Emphasis>-<Emphasis Type="Italic">f</Emphasis> Elliptic-Relaxation Eddy-Viscosity Model in Channel Flows with a Moving Wall

In this paper we present a Direct Numerical Simulations (DNS) of channel flow with stationary and moving walls. Three cases, Poiseuille-type with U_W/U_b = 0.75, intermediate-type with U_W/U_b = 1.215, and Couette-type with U_W/U_b = 1.5 (U_W and U_b are the wall and the bulk velocity), were compared with the pure Poiseuille U_W/U_b = 0, at a bulk Reynolds number equal to 4,800 corresponding to Re _\uptau = 288_{\uptau} =288. The DNS results were used to scrutinize the capabilities of ζ-f eddy viscosity model (based on the elliptic relaxation concept) in reproducing the near-wall turbulence in non conventional flows where the shear stress structures are strongly different with respect to the cases used for models calibration. The ζ-f model (also in its basic formulation) demonstrated to have good prospects to reproduce the main phenomenology of such class of flows due to its built-in capabilities to account separately for the different (and opposite) near wall effects on turbulence: the damping due to viscosity and pressure reflection. The results of the computations demonstrated that standard ζ-f model can reasonably reproduce the phenomenology of these flows in terms of velocity and turbulent kinetic energy profiles and budgets.     

Photoinduced water oxidation by a tetraruthenium polyoxometalate catalyst: ion-pairing and primary processes with Ru(bpy)3(2+) photosensitizer

The tetraruthenium polyoxometalate [Ru(4)(μ-O)(4)(μ-OH)(2)(H(2)O)(4)(γ-SiW(10)O(36))(2)](10-) (1) behaves as a very efficient water oxidation catalyst in photocatalytic cycles using Ru(bpy)(3)(2+) as sensitizer and persulfate as sacrificial oxidant. Two interrelated issues relevant to this behavior have been examined in detail: (i) the effects of ion pairing between the polyanionic catalyst and the cationic Ru(bpy)(3)(2+) sensitizer, and (ii) the kinetics of hole transfer from the oxidized sensitizer to the catalyst. Complementary charge interactions in aqueous solution leads to an efficient static quenching of the Ru(bpy)(3)(2+) excited state. The quenching takes place in ion-paired species with an average 1:Ru(bpy)(3)(2+) stoichiometry of 1:4. It occurs by very fast (ca. 2 ps) electron transfer from the excited photosensitizer to the catalyst followed by fast (15-150 ps) charge recombination (reversible oxidative quenching mechanism). This process competes appreciably with the primary photoreaction of the excited sensitizer with the sacrificial oxidant, even in high ionic strength media. The Ru(bpy)(3)(3+) generated by photoreaction of the excited sensitizer with the sacrificial oxidant undergoes primary bimolecular hole scavenging by 1 at a remarkably high rate (3.6 ± 0.1 × 10(9) M(-1) s(-1)), emphasizing the kinetic advantages of this molecular species over, e.g., colloidal oxide particles as water oxidation catalysts. The kinetics of the subsequent steps and final oxygen evolution process involved in the full photocatalytic cycle are not known in detail. An indirect indication that all these processes are relatively fast, however, is provided by the flash photolysis experiments, where a single molecule of 1 is shown to undergo, in 40 ms, ca. 45 turnovers in Ru(bpy)(3)(3+) reduction. With the assumption that one molecule of oxygen released after four hole-scavenging events, this translates into a very high average turnover frequency (280 s(-1)) for oxygen production.     

Typical Gibbs Configurations for the 1d Random Field Ising Model with Long Range Interaction

We study one–dimensional Ising spin systems with ferromagnetic, long–range interaction decaying as n ^?2+α , \({\alpha \in [0,\frac 12]}\), in the presence of external random fields. We assume that the random fields are given by a collection of symmetric, independent, identically distributed real random variables, which are gaussian or subgaussian with variance θ. We show that when the temperature and the variance of the randomness are sufficiently small, with overwhelming probability with respect to the random fields, the typical configurations, within intervals centered at the origin whose length grow faster than any power of θ ^?1, are intervals of + spins followed by intervals of ? spins whose typical length is \({ \simeq\,\theta^{-\frac{2}{(1-2\alpha)}}}\) for 0 ≤ α < 1/2 and between \({ e^{\frac{1}{\theta}}}\) and \({e^{\frac 1 {\theta^{2}}}}\) for α = 1/2.