An algorithm for rotating axisymmetric flows: model,validation and industrial applications

The study of axisymmetric flows is of interest not only from an academic point of view, due to the existence of exact solutions of Navier–Stokes equations, but also from an industrial point of view, since these kind of flows are frequently found in several applications. In the present work the development and implementation of a finite element algorithm to solve Navier–Stokes equations with axisymmetric geometry and boundary conditions is presented. Such algorithm allows the simulation of flows with tangential velocity, including free surface flows, for both laminar and turbulent conditions. Pseudo‐concentration technique is used to model the free surface (or the interface between two fluids) and the k–ε model is employed to take into account turbulent effects. The finite element model is validated by comparisons with analytical solutions of Navier–Stokes equations and experimental measurements. Two different industrial applications are presented. Copyright © 2005 John Wiley & Sons, Ltd.     

Vaporization study of the SbBr3 system by the torsion—effusion method

Vapor pressures of solid antimony tribromide were measured by the torsion—effusion technique. The values obtained can be expressed by the equation log P(atm) = (9.3 ± 1.3) ? (4.4 ± 0.5)/T in the temperature range 324–368 K.The standard heat of vaporization was derived by second- and third-law treatment of the data and compared with values reported in the literature. The value ΔH⁰_vap (298 K) = 19.5 ± 0.5 kcal mole^?1 was derived.     

The Role of Drug–Drug Interactions in Hydrogel Delivery Systems: Experimental and Model Study

To address the increasing need for improved tissue substitutes, tissue engineering seeks to create synthetic, three‐dimensional scaffolds made from polymeric materials able to incorporate cells and drugs. The interpretation of transport phenomena is a key step, but comprehensive theoretical data is still missing and many issues related to these systems are still unsolved. In particular, the contribution of solute–solute interactions is not yet completely understood. Here, we investigate a promising agar–carbomer (AC) hydrogel loaded with sodium fluorescein (SF), a commonly used drug mimetic. The self‐diffusion coefficient of SF in AC formulations was measured by using high resolution magic angle spinning NMR spectroscopy (HR‐MAS NMR). Starting from experimental data, a complete overview on SF transport properties is provided, in particular a mathematical model that describes and rationalizes the differences between gel and water environments is developed and presented. The hydrogel molecular environment is able to prevent SF aggregation, owing to the adsorption mechanism that reduces the number of monomers available for oligomer formation at low solute concentration. Then, when all adsorption sites are saturated free SF molecules are able to aggregate and form oligomers. The model predictions satisfactorily match with experimental data obtained in water and the gel environment, thus indicating that the model presented here, despite its simplicity, is able to describe the key phenomena governing device behavior and could be used to rationalize experimental activity.     

On the molecular electron structure of three phosphinine-containing macrocycles

A broad set of structural models and theoretical methods has been successfully used for studying both the molecular electron structure of the silacalix[3]phosphinine and the changes of the macrocycle core under the conditions that frequently correspond to its complexes with metals. The macrocycle core of the silacalix[3]phosphinine and its neutral derivatives are strongly deviated from the main molecular plane. The phosphorous electron lone pairs and the pi-cloud of the phosphinine units give the main contribution to the electron valence structure in the silacalix[3]phosphinine and also in its both oxidized and reduced derivatives. Although the electron lone pairs of the P atoms tend to be strongly repulsive, they are either totally or partially extended above all the fragment of the phosphorous atoms depending on geometrical factors or even strongly coupled with the pi-cloud of the phosphinine units. Electronic processes that take away part of the electron density from the macrocyle favor both its planar configuration and the asymmetric distribution of the valence electrons in the silacalix[3]phosphinine and its derivatives. The limit condition to this effect is the appearance of a new in-plane sigma molecular orbital between the P atoms of two neighboring phosphinine units.     

Microwave assisted organic synthesis (MAOS) of small molecules as potential HIV-1 integrase inhibitors

Integrase (IN) represents a clinically validated target for the development of antivirals against human immunodeficiency virus (HIV). In recent years our research group has been engaged in the stucture-function study of this enzyme and in the development of some three-dimensional pharmacophore models which have led to the identification of a large series of potent HIV-1 integrase strand-transfer inhibitors (INSTIs) bearing an indole core. To gain a better understanding of the structure-activity relationships (SARs), herein we report the design and microwave-assisted synthesis of a novel series of 1-H-benzylindole derivatives.     

Reactivity of divalent germanium alkoxide complexes is in sharp contrast to the heavier tin and lead analogues

The chemistry of β-diketiminate germanium alkoxide complexes has been examined and shown to be in sharp contrast to its heavier congeners. For instance, (BDI)GeOR (BDI = [{N(2,6-(i)Pr(2)C(6)H(3))C(Me)}(2)CH], R = (i)Pr, (s)Bu, (t)Bu) does not react with carbon dioxide to form a metal carbonate complex. Addition of aliphatic electrophiles, such as methyl iodide or methyl triflate, results in the net oxidative addition to the germanium, giving cationic tetravalent germanium complexes, [(BDI)Ge(Me)OR][X] (X = I, OTf). An examination of the contrasting reactivities of the alkoxide ligand and the germanium loan pair with Lewis acids yielded the unusual germanium(II)-copper(I) adduct, {μ(2)-Cu(2)I(2)}[(BDI)GeO(t)Bu](2). This complex not only displays a rare example of a divalent Ge-Cu bond, but is the first example in which a planar Cu(2)I(2) diamond core possesses a three-coordinate copper bound to another metal center.     

Impact of the meteorological parameters on the behaviour of 7Be at ground level in Tetouan city,Morocco from June 2015 to February 2017

For the first time, atmospheric aerosols were collected in Tetouan city (Morocco), from June 2015 to February 2017, through which ⁷Be activity was measured. We studied data variation by time series analyses and the impact of local meteorological factors on it. ⁷Be concentrations, in mBq/m³, ranged from 1.65 to 7.79 with mean value of 4.69. ⁷Be behaviour is mainly influenced by air temperature, precipitations, relative humidity and atmospheric pressure. A prediction model was suggested and validated. This study helps understanding climatic variables impact on the environmental processes as aerosols transport and deposit, and to predict ⁷Be behaviour in Mediterranean regions like Tetouan.