An efficient edge based data structure for the compressible Reynolds-averaged Navier–Stokes equations on hybrid unstructured meshes

An efficient edge based data structure has been developed in order to implement an unstructured vertex based finite volume algorithm for the Reynolds-averaged Navier–Stokes equations on hybrid meshes. In the present approach, the data structure is tailored to meet the requirements of the vertex based algorithm by considering data access patterns and cache efficiency. The required data are packed and allocated in a way that they are close to each other in the physical memory. Therefore, the proposed data structure increases cache performance and improves computation time. As a result, the explicit flow solver indicates a significant speed up compared to other open-source solvers in terms of CPU time. A fully implicit version has also been implemented based on the PETSc library in order to improve the robustness of the algorithm. The resulting algebraic equations due to the compressible Navier–Stokes and the one equation Spalart–Allmaras turbulence equations are solved in a monolithic manner using the restricted additive Schwarz preconditioner combined with the FGMRES Krylov subspace algorithm. In order to further improve the computational accuracy, the multiscale metric based anisotropic mesh refinement library PyAMG is used for mesh adaptation. The numerical algorithm is validated for the classical benchmark problems such as the transonic turbulent flow around a supercritical RAE2822 airfoil and DLR-F6 wing-body-nacelle-pylon configuration. The efficiency of the data structure is demonstrated by achieving up to an order of magnitude speed up in CPU times.     

Reaktionen cyclischer Oxalylverbindungen, 34. Mitt.: Synthese von Dibenzoylacet-N-carboxyalkylamiden und semiempirische Rechnungen zur Keto-Enol Tautomerie

Summary 4-Benzoyl-5-phenylfuran-2,3-dione (1) and the urethanes2 combine under loss of carbon monoxide yielding the open chain dibenzoylacetic acid derivatives3 and4. 3a, b only can be cyclized to the oxazinone5. The keto-enole tautomerism3 4 is further investigated with aid of semiempirical quantum chemical calculations, based upon the molecular geometry of3a, deduced from an X-ray study.

Frau Univ. Prof. Dr. Helga Wittmann mit den besten Wünschen zum 70. Geburtstag gewidmet.     

Investigation of mass attenuation coefficients of water, concrete and bakelite at different energies using the FLUKA Monte Carlo code

The mass attenuation coefficients of water, bakelite and concrete sample defined in the simulation package were obtained using the FLUKA Monte Carlo code at 59.5, 80.9, 140.5, 356.5, 661.6, 1173.2 and 1332.5 keV photon energies. The results for the mass attenuation coefficients obtained by simulation have been compared with experimental and the theoretical ones and good agreement has been observed. The results indicate that this process can be followed to determine the data on the attenuation of gamma-rays with the several energies in other materials. Also, the deposited energy by 661.6 keV photons at several thicknesses of each media was determined as being an important data for radiation shielding studies.     

Imidazole,pyrimidine and diazepine containing heteroaryl-substituted heterocyclic salts as efficient ligand precursors for Mizoroki–Heck coupling reaction: synthesis,structural characterization and catalytic activities

The nine new heteroaryl-substituted imidazolidinium (1a–c), pyrimidinium (2a–c) and diazepinium (3a–c) salts as N-heterocyclic carbene (NHC) precursors were synthesized in good yields and entirely characterized using elemental analyses and conventional spectroscopic methods. In situ formed complexes from heterocyclic salts (1–3), Pd(OAc)₂ and in the presence of KOBu ^t as a base were tested as catalysts for the Mizoroki–Heck coupling reaction in an aqueous media and very high yields were achieved. 1,3-Di(5-methylthiophen-2-ylmethyl)pyrimidinium hexafluorophosphate salt (2b) was structurally characterized by single-crystal X-ray diffraction. In the 2b compound (C₁₆H₂₁N₂S₂)⁺[PF₆]^?, the terminal thiophene rings are twisted with a dihedral angle of 72.8(3)°. In the pyrimidine ring, the three successive C atoms between the N atoms are disordered over two positions [occupancy ratio 0.753(12):0.247(12)]. In the crystal, neighboring molecules are linked by C–H…F hydrogen bonds, running along the b axis.     

Silver nanoparticle containing silk fibroin bionanotextiles

Development of new generation bionanotextiles is an important growing field, and they have found applications as wound dressings, bandages, tissue scaffolds, etc. In this study, silver nanoparticle (AgNP) containing silk-based bionanotextiles were fabricated by electrospinning, and processing parameters were optimized and discussed in detail. AgNPs were in situ synthesized within fibroin nanofibers by UV reduction of silver ions to metallic silver. The influence of post-treatments via methanol treatment and glutaraldehyde (GA) vapor exhibited changes in the secondary structure of silk. Methanol treatment increased the tensile properties of fibers due to supported crystalline silk structure, while GA vapor promoted amorphous secondary structure. AgNP containing silk fibroin bionanotextiles had strong antibacterial activity against gram-positive Staphylococcus aureus and gram-negative Pseudomonas aeruginosa.     

Synthesis and structural characterization of binuclear ytterbium(III) complexes with 2-amino and 3-amino benzoic acid

Two novel homobinuclear ytterbium(III) complexes, [Yb₂(2AMB)₆(H₂O)₄] · 2C₂H₆O (I) and Yb₂(3AMB)₆(H₂O)₄] · 3H₂O (II) (2AMB = 2-aminobenzoic acid, 3AMB = 3-aminobenzoic acid) have been synthesized and characterized by elemental analysis, infrared spectroscopy, thermogravimetric analysis and X-ray crystallography (CIF files CCDC nos. 950103 (I), 921652 (II)). Complex I crystallizes in triclinic space group \(P\bar 1\) and complex II crystallizes in monoclinic space group P2₁/n. X-ray analysis shows that both complexes (I, II) have the dinuclear structure. The central Yb³⁺ ions in both complexes are eight-coordinated adopting distorted YbO₈ dodecahedral geometry. Each Yb³⁺ ion is coordinated to two O atoms from bridging carboxylate, four O atoms from the chelating carboxylate ligands and two O atoms of water molecules. The crystal structure of I and II are stabilized by N-H…O, O-H…O, O-H…N, and C-H…O hydrogen bonds, C-H…π interactions and weak π-π stacking interactions.     

Synthesis of new cyclotriphosphazene derivatives bearing Schiff bases and their thermal and absorbance properties

In this study, a series of cyclotriphosphazene derivatives containing a Schiff base (3a–3d) were synthesized by the reactions of hexachlorocyclotriphosphazene (1) with bis-aryl Schiff bases ( 2a – 2d ) having different terminal groups (H, F, Cl, and Br). The products ( 3a – 3d ) were characterized by elemental and mass analyses, FT-IR, and ¹ H, ¹³ C, and ³¹ P NMR spectroscopies. Furthermore, the structure of compound 3a was also determined by X-ray crystallography. The thermal behaviors and the spectral properties of the new cyclotriphosphazene compounds ( 3a – 3d ) were investigated and the results were compared in the series.     

Effects of Green Apple (Golden Delicious) and Its Three Major Flavonols Consumption on Obesity,Lipids, and Oxidative Stress in Obese Rats

Obesity is becoming increasingly common all over the world and global strategies are accordingly being developed to prevent it. In order to support the strategies, the effects of green apple (Golden Delicious) and the consumption of its three major flavonols (quercetin-3-glucoside, quercetin-3-D-galactoside, and quercetin-3-rhamnoside) on body weight; the weight of liver, kidney, and spleen; some lipid parameters in serum; and total lipid ratios of liver and kidney and oxidative stress parameters of obese rats were studied. This study was conducted on two experimental groups: one of which was given an apple, and the other was given flavonols, in addition to their high-energy diet; along with a sham and a control rat group, for 4 weeks. According to results, there was no difference in body and organ weights between groups. The liver and kidney weights increased in obese rats, but there was no difference between the total lipid ratios in these organs. The addition of green apple and selected flavonols to the high-energy diet of rats was not sufficient to prevent the increase in body and organ weights, but it supported the reduction in some lipid fractions and in oxidative stress parameters of obese rats. Moreover, this study supported the argument that obesity causes most of the lipid fractions increase in serum and induces oxidative stress.     

Synthesis and anticancer properties of gold(I) and silver(I) N-heterocyclic carbene complexes

Bis(1,3-dimethylimidazol-2-ylidene)silver(I) nitrate and bis(4,5-dichloro-1,3-dimethylimidazol-2-ylidene)silver(I) nitrate were prepared by reacting the corresponding imidazolium nitrate salts with silver oxide. Bis(1,3-dimethylimidazol-2-ylidene)gold(I) nitrate and bis(4,5-dichloro-1,3-dimethylimidazol-2-ylidene)gold(I) nitrate salts were prepared via transmetallation of their silver precursors with chloro dimethylsulfide gold. The anticancer properties were determined using NCI-H460 lung cancer cells. Efficacy was established by comparison of the gold and silver compounds with cisplatin.     

Efficient synthesis of some oxalacetic acid and pyruvic acid derivatives from the reactions of 2,3-furandiones with 2-phenylindole

Oxalacetic acid and pyruvic acid derivatives have been synthesized efficiently in high yields by the treatment of 4-ethoxycarbonyl-5-phenyl-2,3-furandione and 4-benzoyl-5-phenyl-2,3-furandione with 2-phenylindole at room temperature and converted to simple derivatives such as an ester or a hydrazone.