Palladium nanoparticles‐decorated triethanolammonium chloride ionic liquid‐modified TiO2 nanoparticles (TiO2/IL‐Pd): A highly active and recoverable catalyst for Suzuki–Miyaura cross‐coupling reaction in aqueous medium

In this work, an easily obtained procedure was successfully implemented to prepare novel palladium nanoparticles decorated on triethanolammonium chloride ionic liquid‐functionalized TiO₂ nanoparticles [TiO₂/IL‐Pd]. Different methods were carried out for characterizations of the synthesized nanocatalyst (HR‐TEM, XPS, XRD, FE‐SEM, EDX, FT‐IR and ICP). TiO₂/IL‐Pd indicated good catalytic activity for the Suzuki–Miyaura cross‐coupling reaction of arylboronic acid with different aryl halides in aqueous media at ambient temperature. The recycled catalyst was investigated with ICP to amount of Pd leaching after 6 times that had diminished slightly, Thus, was confirmed that the nanocatalyst has a good sustainability for C–C Suzuki–Miyaura coupling reaction. The catalyst can be conveniently separated by filtration of the reaction mixture and reused for 6 times without significant loss of its activity. It supplies an environmentally benign alternative path to the existing protocols for the Suzuki–Miyaura reaction.     

Synthesis and microstructural study of stereoblock elastomeric polypropylenes from metallocene catalyst (2‐PhInd)2ZrCl2 activated with cocatalyst mixtures

Various elastomeric polypropylenes (PPs) are synthesized through homogeneous propylene polymerization with metallocene catalyst (2‐PhInd)₂ZrCl₂ in the presence of different cocatalyst mixtures: triethylaluminum (TEA)/methylaluminoxane (MAO) or triisobutylaluminum (TIBA)/MAO in the range of Al_AlR3/Al_MAO = 0.0–0.9. The cocatalyst formulation impacts the resultant polymer microstructure and the thermal and dynamic mechanical properties of the produced PPs. ¹³C NMR analysis of the polymers reveals essentially atactic PP, with mmmm = 7.9%, when Al_AlR3/Al_MAO = 0.0. The mmmm pentad content is maximized when Al_AlR3/Al_MAO = 0.8; for TIBA, mmmm = 23.5%; and for TEA, mmmm = 17.6%. Differential scanning calorimetry analysis and dynamic mechanical thermal analysis corroborate these findings. Specifically, T_m, ΔH_m, and T_g are essentially maximized under these conditions, and the minimum damping is observed for Al_AlR3/Al_MAO = 0.6–0.8. ¹H NMR analysis of the mixtures of catalyst and cocatalysts (without monomer) shows very minor differences for [Zr]:Al_AlR3 in the range of 1:1–1:5. © 2012 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2013     

Wave body interaction in 2D using smoothed particle hydrodynamics (SPH) with variable particle mass

Wave interaction with bodies is an important practical application for smoothed particle hydrodynamics (SPH) which in principle applies to steep and breaking waves without special treatment. However, few detailed tests have been undertaken even with small amplitude waves. In order to reduce computer time a variable particle mass distribution is tested here with fine resolution near the body and coarse resolution further away, while maintaining a uniform kernel size. We consider two well‐defined test cases, in two dimensions, of waves generated by a heaving semi‐immersed cylinder and progressive waves interacting with a fixed cylinder. But first, still water with hydrostatic pressure is tested. The open‐source code SPHysics ( http://www.sphysics.org )^{§Update made here after initial online publication.} is used with a Riemann solver in an Arbitrary Lagrangian–Eulerian formulation. For the heaving cylinder, SPH results for far field wave amplitude and cylinder force show good agreement with the data of Yu and Ursell (J. Fluid Mech. 1961; 11 :529–551). For wave loading on a half‐submerged cylinder the agreement with the experimental data of Dixon et al. (J. Waterway Port Coastal Ocean Div. 1979; 105 :421–438) for the root mean square force is within 2%. For more submerged cases, the results show some discrepancy, but this was also found with other modelling approaches. The sensitivity of results to the value of the slope limiter used in the MUSCL‐based Riemann solver is demonstrated. The variable mass distribution leads to a computer run speedup of nearly 200% in these cases. Copyright © 2011 John Wiley & Sons, Ltd.     

Steady and Unsteady Heat Transfer in a Channel Partially Filled with Porous Media Under Thermal Non-Equilibrium Condition

Steady and pulsatile flow and heat transfer in a channel lined with two porous layers subject to constant wall heat flux under local thermal non-equilibrium (LTNE) condition is numerically investigated. To do this, a physical boundary condition in the interface of porous media and clear region of the channel is derived. The objective of this work is, first, to assess the effects of local solid-to-fluid heat transfer (a criterion indicating on departure from local thermal equilibrium (LTE) condition), solid-to-fluid thermal conductivity ratio and porous layer thickness on convective heat transfer in steady condition inside a channel partially filled with porous media; second, to examine the impact of pulsatile flow on heat transfer in the same channel. The effects of LTNE condition and thermal conductivity ratio in pulsatile flow are also briefly discussed. It is observed that Nusselt number inside the channel increases when the problem is tending to LTE condition. Therefore, careless consideration of LTE may lead to overestimation of heat transfer. Solid-to-fluid thermal conductivity ratio is also shown to enhance heat transfer in constant porous media thickness. It is also revealed that an increase in the amplitude of pulsation may result in enhancement of Nusselt number, while Nusselt number has a minimum in a certain frequency for each value of amplitude.     

VLES Modeling of Flow Over Walls with Variably-shaped Roughness by Reference to Complementary DNS

Turbulent flow over variably-shaped rough walls, characterized by either a regular or a random arrangement of axisymmetric roughness elements in an open channel flow configuration, is investigated computationally within a VLES (Very Large Eddy Simulation) framework by utilizing a volumetric forcing-based roughness model. The prime objective of the present work is to assess the roughness model’s capability to predict mean velocities and turbulent intensities in conjunction with this recently formulated hybrid LES/RANS (Reynolds-Averaged Navier-Stokes) model. The friction velocity-based Reynolds number is in the range Re_τ =?460 ? 500. A non-dimensional drag function accounting for the shape of the roughness elements is introduced and evaluated based on the results of complementary direct numerical simulations (DNS). The dynamics of the residual motion of the presently adopted VLES methodology is described by an appropriately modified elliptic-relaxation-based ζ ? f (\(\zeta =\overline {v^{2}}/k\)) RANS model.     

Self-organized Segregation on the Grid

We consider an agent-based model with exponentially distributed waiting times in which two types of agents interact locally over a graph, and based on this interaction and on the value of a common intolerance threshold \(\tau \), decide whether to change their types. This is equivalent to a zero-temperature ising model with Glauber dynamics, an asynchronous cellular automaton with extended Moore neighborhoods, or a Schelling model of self-organized segregation in an open system, and has applications in the analysis of social and biological networks, and spin glasses systems. Some rigorous results were recently obtained in the theoretical computer science literature, and this work provides several extensions. We enlarge the intolerance interval leading to the expected formation of large segregated regions of agents of a single type from the known size \(\epsilon >0\) to size \(\approx 0.134\). Namely, we show that for \(0.433< \tau < 1/2\) (and by symmetry \(1/2<\tau <0.567\)), the expected size of the largest segregated region containing an arbitrary agent is exponential in the size of the neighborhood. We further extend the interval leading to expected large segregated regions to size \(\approx 0.312\) considering “almost segregated” regions, namely regions where the ratio of the number of agents of one type and the number of agents of the other type vanishes quickly as the size of the neighborhood grows. In this case, we show that for \(0.344 < \tau \le 0.433\) (and by symmetry for \(0.567 \le \tau <0.656\)) the expected size of the largest almost segregated region containing an arbitrary agent is exponential in the size of the neighborhood. This behavior is reminiscent of supercritical percolation, where small clusters of empty sites can be observed within any sufficiently large region of the occupied percolation cluster. The exponential bounds that we provide also imply that complete segregation, where agents of a single type cover the whole grid, does not occur with high probability for \(p=1/2\) and the range of intolerance considered.     

Application of Homotopy Perturbation Method and Variational Iteration Method to Nonlinear Oscillator Differential Equations

In this paper, homotopy perturbation method (HPM) and variational iteration method (VIM) are applied to solve nonlinear oscillator differential equations. Illustrative examples reveal that these methods are very effective and convenient for solving nonlinear differential equations. Moreover, the methods do not require linearization or small perturbation. Comparisons are also made between the exact solutions and the results of the homotopy perturbation method and variational iteration method in order to prove the precision of the results obtained from both methods mentioned.     

Naked Eye Chemosensor and In Vivo Chelating Activity of Iron (III) By Bromopyridine Quinoxaline (BPQ)

Journal of Fluorescence - A wide variety of medical, biomedical, and industrial applications has been reported for quinoxalines derivatives. In this work, a novel quinoxaline derivative was...     

Application of dispersive liquid-liquid microextraction and spectrophotometric detection to the rapid determination of rhodamine 6G in industrial effluents

A rapid and effective preconcentration method for extraction of rhodamine 6G was developed by using a dispersive liquid-liquid microextraction (DLLME) prior to UV-vis spectrophotometry. In this extraction method, a suitable mixture of acetone (disperser solvent) and chloroform (extractant solvent) was injected rapidly into a conical test tube containing aqueous solution of rhodamine 6G. Therefore, a cloudy solution was formed. After centrifugation of the cloudy solution, sedimented phase was evaporated, reconstituted with methanol and measured by UV-vis spectrophotometry. Different operating variables such as type and volume of extractant solvent, type and volume of disperser solvent, pH of the sample solution, salt concentration and extraction time were investigated. The optimized conditions (extractant solvent: 300 μL of chloroform, disperser solvent: 3 mL of acetone, pH: 8 and without salt addition) resulted in a linear calibration graph in the range of 5-900 ng mL⁻¹ of rhodamine 6G in initial solution with R² = 0.9988 (n = 5). The Limits of detection and quantification were 2.39 and 7.97 ng mL⁻¹, respectively. The relative standard deviation for 50 and 250 ng mL⁻¹ of rhodamine 6G in water were 2.88% and 1.47% (n = 5), respectively. Finally, the DLLME method was applied for determination of rhodamine 6G in different industrial waste waters.     

Application of stabilized zero valent iron nanoparticles for immobilization of lead in three contrasting spiked soils

Research on Chemical Intermediates - This study was conducted to synthesize and characterize the ZVINs stabilized with acid ascorbic (AAS-ZVINs) and to assess their ability to immobilize Pb2+ in...