Turbulent Drag Reduction by a Near Wall Surface Tension Active Interface

In this work we study the turbulence modulation in a viscosity-stratified two-phase flow using Direct Numerical Simulation (DNS) of turbulence and the Phase Field Method (PFM) to simulate the interfacial phenomena. Specifically we consider the case of two immiscible fluid layers driven in a closed rectangular channel by an imposed mean pressure gradient. The present problem, which may mimic the behaviour of an oil flowing under a thin layer of different oil, thickness ratio h₂/h₁ =?9, is described by three main flow parameters: the shear Reynolds number Re _τ (which quantifies the importance of inertia compared to viscous effects), the Weber number We (which quantifies surface tension effects) and the viscosity ratio λ = ν₁/ν₂ between the two fluids. For this first study, the density ratio of the two fluid layers is the same (ρ₂ = ρ₁), we keep Re _τ and We constant, but we consider three different values for the viscosity ratio: λ =?1, λ =?0.875 and λ =?0.75. Compared to a single phase flow at the same shear Reynolds number (Re _τ =?100), in the two phase flow case we observe a decrease of the wall-shear stress and a strong turbulence modulation in particular in the proximity of the interface. Interestingly, we observe that the modulation of turbulence by the liquid-liquid interface extends up to the top wall (i.e. the closest to the interface) and produces local shear stress inversions and flow recirculation regions. The observed results depend primarily on the interface deformability and on the viscosity ratio between the two fluids (λ).     

Compatibility Range in Polymer Mixtures. An approach using analogue calorimetry and group contribution procedures

The mixing enthalpies of blends of polymethylmethacrylate (PMMA) with poly(styrene-co-acrylonitrile) (SAN) were investigated by analogue calorimetry through the determination of the excess enthalpies of pseudobinary model mixtures corresponding to the addition of methyl-i-butyrate to a binary mixture of acetonitrile or propionitrile plus toluene or ethylbenzene. A group contribution procedure, based on UNIQUAC equation, was also devised and the polymeric mixing enthalpies were calculated from properly defined group contributions. Enthalpies for polymeric interactions were introduced into the Flory-Huggins equation and the miscibility window of PMMA-SAN mixtures was calculated. The results show a qualitative agreement with the experimental miscibility data and indicate that both the analogue calorimetry and the group contribution procedures yield correct results when acetonitrile, and not propionitrile, is chosen as the model for the polyacrylonitrile repeat unit of the copolymer. This revised version was published online in July 2006 with corrections to the Cover Date.     

On the stability and dissipation of wall boundary conditions for compressible flows

Characteristic formulations for boundary conditions have demonstrated their effectiveness to handle inlets and outlets, especially to avoid acoustic wave reflections. At walls, however, most authors use simple Dirichlet or Neumann boundary conditions, where the normal velocity (or pressure gradient) is set to zero. This paper demonstrates that there are significant differences between characteristic and Dirichlet methods at a wall and that simulations are more stable when using walls modelled with a characteristic wave decomposition. The derivation of characteristic methods yields an additional boundary term in the continuity equation, which explains their increased stability. This term also allows to handle the two acoustic waves going towards and away from the wall in a consistent manner. Those observations are confirmed by stability matrix analysis and one‐ and two‐dimensional simulations of acoustic modes in cavities. Copyright © 2009 John Wiley & Sons, Ltd.     

Negatively buoyant plume dispersion: a comparison of simple mathematical models, hydraulic simulations and field data

Summary The ground-level concentration distribution for negatively buoyant gases of various densities, emitted from stacks with heights, diameters and exit velocities varying in the typical range of geothermal drilling activities, was studied by means of hydraulic simulations performed in neutral conditions at different flow speeds. These measurements, and a few others taken in the field in nearly neutral and unstable atmosphere during tests of CO₂ release from a geothermal well, were compared with the values expected from a Gaussian formula corrected for denser-than-air, tilted plumes. For calculating theoretical concentrations, three couples of horizontal and vertical plume standard deviations as functions of downwind distance from source were employed: those given by Singer-Smith and Briggs and a third one obtained by our group during a previous water channel experiment. Also the maximum ground-level concentration and its distance from the source were measured in each simulation and compared with the prediction of our Gaussian formula, as well as with a best-fit expression given by Meroney. The concentration pattern χ(x, y, 0) given by the corrected Gaussian formula proved to be in good agreement with experimental data, especially in association with Singer-Smith's or our sigmas. When only maximum g.l. concentrations are needed, also the simple formula suggested by Meroney can give a good approximation.

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Riassunto Una serie di simulazioni in vasca senza stratificazione, condotte a varie velocità della vena idraulica, ha permesso di studiare la distribuzione di concentrazione al suolo dovuta a gas con varie densità maggiori di quella dell'aria, emessi da ciminiere con altezze, diametri e velocità di efflusso variabili entro intervalli tipici delle attività di perforazione geotermica. Queste misure, ed alcune altre ottenute in campo in condizioni di atmosfera circa neutra e instabile durante prove di rilascio di CO₂ da un pozzo geotermico, sono state confrontate con i valori attesi in base ad una formula gaussiana corretta per pennacchi inclinati. Nel calcolo delle concentrazioni teoriche si sono impiegate tre diverse coppie di espressioni per le deviazioni standard orizzontale e verticale del pennacchio: quelle date da Singer-Smith e Briggs ed una terza ottenuta dal nostro gruppo durante una precedente esperienza in canale idraulico. In ciascuna prova si è misurata anche la concentrazione massima al suolo e la sua distanza dalla sorgente; queste quantità sono state raffrontate con le previsioni della formula gaussiana e con una espressione empirica proposta da Meroney. Il campo di concentrazione χ(x, y, 0) dato dalla formula gaussiana corretta è risultato in buon accordo con le misure, specialmente se associato alle sigma di Singer-Smith o alle nostre. Quando sia sufficiente una valutazione della concentrazione massima, anche la semplice formula di Meroney può dare una buona approssimazione.

     

Hydrogen–hydrogen bonding: The current density perspective

Current density plots of closed‐shell intermolecular H? H interactions characterized by a bond critical point (BCP) show two vortices separated by a saddle, a pattern which allows for a clear definition of a pair current strength. This H? H current strength turns out to be roughly related to the potential energy density at the BCP and then to the dissociation energy. The same pattern is also recognizable, at least for an azimuthal orientation of a field perpendicular to the H? H line, for the intramolecular interactions previously investigated to propose the H? H bonding. In the case of the H atoms of the bay region of polycyclic aromatic hydrocarbons, the current of the H? H delocalized diatropic vortex gives a quantitative indication of stabilization; however, on rotation of the field and the subsequent onset of a bay‐delocalized paratropic vortex (a typical signature of antiaromaticity), the diatropic vortex can be reshaped or it can even disappear, consistently with its smallness, and thus showing the effect of other more relevant interactions. © 2015 Wiley Periodicals, Inc.     

The inorganic perspective of nerve growth factor: interactions of Cu2+ and Zn2+ with the N-terminus fragment of nerve growth factor encompassing the recognition domain of the TrkA receptor

There is a significant overlap between brain areas with Zn(2+) and Cu(2+) pathological dys-homeostasis and those in which the nerve growth factor (NGF) performs its biological role. The protein NGF is necessary for the development and maintenance of the sympathetic and sensory nervous systems. Its flexible N-terminal region has been shown to be a critical domain for TrkA receptor binding and activation. Computational analyses show that Zn(2+) and Cu(2+) form pentacoordinate complexes involving both the His4 and His8 residues of the N-terminal domain of one monomeric unit and the His84 and Asp105 residues of the other monomeric unit of the NGF active dimer. To date, neither experimental data on the coordination features have been reported, nor has one of the hypotheses according to which Zn(2+) and Cu(2+) may have different binding environments or the Ser1 α-amino group could be involved in coordination been supported. The peptide fragment, encompassing the 1-14 sequence of the human NGF amino-terminal domain (NGF(1-14)), blocked at the C terminus, was synthesised and its Cu(2+) and Zn(2+) complexes characterized by means of potentiometric and spectroscopic (UV/Vis, CD, NMR, and EPR) techniques. The N-terminus-acetylated form of NGF(1-14) was also investigated to evaluate the involvement of the Ser1 α-amino group in metal-ion coordination. Our results demonstrate that the amino group is the first anchoring site for Cu(2+) and is involved in Zn(2+) coordination at physiological pH. Finally, a synergic proliferative activity of both NGF(1-14) and the whole protein on SHSY5Y neuroblastoma cell line was found after treatment in the presence of Cu(2+). This effect was not observed after treatment with the N-acetylated peptide fragment, demonstrating a functional involvement of the N-terminal amino group in metal binding and peptide activity.     

Base promoted synthesis of activated cyclopropanes bearing homologated carbonyl groups via tandem Michael addition-intramolecular enolate trapping

A simple base promoted intramolecular Michael initiated ring closure reaction of γ-hydroxyenone derived diphenyl phosphinates with 1,3-indandione, enabled the synthesis of novel activated cyclopropanes with homologated carbonyl moiety in good yield. Promising levels of enantioselectivity are achieved when using cinchona derivatives as promoters.