Fast and accurate algorithm for cavities reconstruction in an elasticity problem

The aim of this work is to reconstruct the location and geometry of a cavity embedded in a linear isotropic material Ω via an exterior boundary measurement of the displacement field. The considered problem is governed by the linear elasticity system. This inverse problem of geometry reconstruction (ie, location and shape) is formulated as a topology optimization one and solved by minimizing a Kohn‐Vogelius type functional with the help of the topological sensitivity method. Some numerical results are presented using a noniterative geometric algorithm.     

A parallel finite element sliding mesh technique for the simulation of viscous flows in agitated tanks

A parallel sliding mesh algorithm for the finite element simulation of viscous fluid flows in agitated tanks is presented. Lagrange multipliers are used at the sliding interfaces to enforce the continuity between the fixed and moving subdomains. The novelty of the method consists of the coupled solution of the resulting velocity–pressure‐Lagrange multipliers system of equations by an ILU(0)‐QMR solver. A penalty parameter is introduced for both the interface and the incompressibility constraints to avoid pivoting problems in the ILU(0) algorithm. To handle the convective term, both the Newton–Raphson scheme and the semi‐implicit linearization are tested. A penalty parameter is introduced for both the interface and the incompressibility constraints to avoid the failure of the ILU(0) algorithm due to the lack of pivoting. Furthermore, this approach is versatile enough so that it allows partitioning of sliding and fixed subdomains if parallelization is required. Although the sliding mesh technique is fairly common in CFD, the main advantage of the proposed approach is its low computational cost due to the inexpensive and parallelizable calculations that involve preconditioned sparse iterative solvers. The method is validated for Couette and coaxial stirred tanks. Copyright © 2011 John Wiley & Sons, Ltd.     

Reduction of uranyl nitrate ions in a continuous flow electrochemical reactor

In a contemporary salt-free flowsheet of nuclear fuel reprocessing, uranous ions are used as a reducing agent to accomplish the separation of uranium and plutonium from each other which is normally produced electrochemically. In the present study, continuous mode electrochemical reduction of uranyl ions in nitric acid medium and in the presence of hydrazine nitrate was carried out in a divided cell at three different feed flow rates and cathodic current densities for the purpose of optimizing the process conditions for better conversion efficiency. A correlation function is described as a mathematical model in which, mass transfer parameter is expressed as a function of current density and flow rate. From the multivariable nonlinear regression of the experimental data, rate parameter was determined. The electro reduction of uranyl ions was not influenced by the initial acidity. The maximum conversion rate of 87 % was obtained for the electro-reduction of 100 g/l U(VI) in 3 M nitric acid with feed flow rate as 0.3 l/h and current density as 15 mA/cm². The results for the reduction of 100 g/l uranyl ions indicate that an optimum flow rate of about 0.5 l/h and 15 mA/cm² as cathodic current density may suffice for the conversion with efficiency better than 60 %. The calculated steady state concentrations for U(IV) were found to be in good agreement with the experimental results.     

Importance of Outer‐Sphere and Aggregation Phenomena in the Relaxation Properties of Phosphonated Gadolinium Complexes with Potential Applications as MRI Contrast Agents

A series composed of a tetra‐, a tris‐ and a bisphosphonated ligand based on a pyridine scaffold ( L⁴ , L³ and L² , respectively) was studied within the frame of lanthanide (Ln) coordination. The stability constants of the complexes formed with lanthanide cations (Ln=La, Nd, Eu, Gd, Tb, Er and Lu) were determined by potentiometry in aqueous solutions (25.0 °C, 0.1 M NaClO₄), showing that the tetraphosphonated complexes are among the most stable Ln^III complexes reported in the literature. The complexation of L⁴ was further studied by different titration experiments using mass spectrometry and various spectroscopic techniques including UV/Vis absorption, and steady state and time‐resolved luminescence (Ln=Eu and Tb). Titration experiments confirmed the formation of highly stable [Ln L⁴ ] complexes. ³¹P NMR experiments of the Lu L⁴ complex revealed an intramolecular interconversion process which was studied at different temperatures and was rationalized by DFT modelling. The relaxivity properties of the Gd^III complexes were studied by recording their ¹H NMRD profiles at various temperatures, by temperature dependent ¹⁷O NMR experiments (Gd L⁴ ) and by pH dependent relaxivity measurements at 0.47 T (Gd L³ and Gd L² ). In addition to the high relaxivity values observed for all complexes, the results showed an important second‐sphere contribution to relaxivity and pH dependent variations associated with the formation of aggregates for Gd L² and Gd L³ . Finally, intravenous injection of Gd L⁴ to a mouse was followed by dynamic MRI imaging at 1.5 T, which showed that the complex can be immediately found in the blood stream and rapidly eliminated through the liver and in large part through the kidneys.     

Modified Ishikawa Iteration Process for Nonlinear Lipschitz Generalized Strongly Pseudo-Contractive Operators in Arbitrary Banach Spaces

In this paper, we modify the Ishikawa iteration process and show that such process, associated with a nonlinear Lipschitzian generalized strongly pseudo-contractive operator with a fixed point in a (not necessarily uniformly smooth) Banach space, converges strongly to the unique fixed point of this operator.     

Hydrolysis of mefenpyrdiethyl: an analytical and DFT investigation

The hydrolysis of the herbicide safener mefenpyrdiethyl (1-(2, 4-dichlorophenyl)-4, 5-dihydro-5-methyl-1H-pyrazole-3,5-dicarboxylic acid diethyl ester) was investigated in aqueous solutions in the pH range from 2 to 9 and the temperature range from 298 to 323 K. The kinetics of hydrolysis were pseudo first order and were found to be strongly pH and temperature dependent. While near-constant in acidic medium, the hydrolysis rates strongly increased in alkaline pH, and total hydrolysis was observed at pH 11. Two main hydrolysis products, mefenpyrethyl (monoester) and mefenpyr (dicarboxylic acid) were isolated by ultrahigh-pressure liquid chromatography (UHPLC) and characterized using high-resolution Fourier transform ion cyclotron resonance mass spectroscopy (ICR-FT/MS) as well as ¹H, ¹³C and 2D NMR analyses. Additionally, a density functional theory (DFT) investigation explained the stability of the pesticide at pH 7 and the high reactivity of the pesticide in alkaline medium. The key nucleophilic reaction partner is hydroxyl ions instead of neutral water molecules. Furthermore, the calculated activation barrier for hydrolysis in alkaline medium is in agreement with the extrapolated and experimentally determined activation barrier at pH 14.     

Effect of some physical and chemical parameters on fluoride removal by nanofiltration

In natural waters, fluoride ions are necessary and beneficial for the human being. At higher level of F⁻ in water, it is toxic and detrimental to human health, leading to serious problems such as dental and skeleton fluorosis. According to the World Health Organization, the acceptable concentrations of fluoride in potable water are in the range of 0.7–1.5 mg L⁻¹. Various treatment technologies for fluoride removal from water have been used such as ion exchange, adsorption and membrane processes. In the present study, removal of fluoride ions from aqueous solutions was investigated using a polyamide thin film composite nanofiltration membrane denoted as HL 2514 T from Osmonics Company. Through this membrane, the mechanism of transport was investigated. The Kedem–Katchelsky model was applied in order to determine phenomenological parameters σ and P _s, respectively, the reflection coefficient of the membrane and the solute permeability of ions. The convective and diffusive parts of the mass transfer were quantified. The retention of monovalent and bivalent salts by this membrane shows that it is negatively charged. In the second part, retention of fluoride anions was investigated. Results show that the retention of fluoride by HL membrane exceeds 80%. The influence of the chemical parameters (feed concentration and ionic strength) and the physical parameters (applied pressure and recovery) on the elimination of fluoride was studied.     

Computational Analysis of Mixing and Scale-Up in Emulsion Polymerization Reactors

Summary: A hybrid multi-zonal/computational fluid dynamics (CFD) framework is currently being developed to aid in the scale-up of high solid content latex production and processing. Poly3D, a commercial laminar CFD code tailored to modelling the mixing of non-Newtonian fluids, has been coupled to a population balance model via a customized interface. CFD is used to generate flow fields inside a series of reactors; this information is then transferred to a multi-zone population balance model to assess the impact of non-homogenous mixing on the evolution of the latex particle size distribution (PSD) when concentrated latex suspension is altered via the addition of a coagulant. The rheological properties of high solid content latexes are sensitive to changes in the PSD, so the flow field is periodically updated if significant changes in the rheological properties of the latex are detected in any of the zones. The details of the models comprising the framework are presented and the utility of the framework is demonstrated.