Lattice Boltzmann simulation of two-sided lid-driven flow in a staggered cavity

In this article, the lattice Boltzmann method is employed in order to explore incompressible fluid flow inside a two-sided lid-driven staggered cavity. Results of the lattice Boltzmann simulation for antiparallel motion of lids are compared with the data from existing literature. For parallel motion of lids, the characteristics of flow pattern for a variety of Re numbers (50–3200) are presented. An asymmetric steady-state flow pattern for parallel motion of lids is obtained.     

A majorization inequality for Wright-convex functions revisited

We give an elementary proof of a majorization inequality concerning Wright-convex functions.     

Multicomponent one-pot synthesis of (dihydro-1H-benzo[d]imidazole) phosphonate

Abstract

We present a multicomponent reaction strategy to synthesize a (dihydro-1H-benzo[d]imidazole)phosphonate family of compounds, using benzimidazoles, diethyl chlorophosphate and aliphatic amines as starting reactants. Giving its simplicity, our procedure involves reaction times of only few hours and avoid the usage of any catalyst agent. All the newly synthesized compounds were characterized by Nuclear Magnetic Resonance spectroscopy (¹H, ¹³C and ³¹P) and mass spectrometry by the DART method.     

Novel Calix[4]arene Azacrown Ether

1,3-diproyloxycalix[4]arene azacrown ether was successfully synthesized in the fixed 1,3-alternate conformation which was confirmed by a solid state structure.     

The Reaction of Ninhydrin with Trimethylbenzenes under Friedel-Crafts Reaction Conditions

The reaction of ninhydrin with 1,2,3- and 1,2,4-trimethylbenzene in the presence of H₂SO₄ or AlCl₃ afforded 2-monoaryl and 2,2-diaryl-1,3-indanedione derivatives as the major products. With 1,3,5-trimethylbenzene as the arene nucleophile, either a reduction product or an indenoindanone derivative was obtained depending upon the catalyst employed in the reaction.     

Kinetics of radical‐molecule reactions in aqueous solution: A benchmark study of the performance of density functional methods

The performance of 18 density functional approximations has been tested for a very challenging task, the calculations of rate constants for radical‐molecule reactions in aqueous solution. Despite of the many difficulties involved in such an enterprise, six of them provide high quality results, and are recommended to that purpose. They are LC‐ωPBE, M06‐2X, BMK, B2PLYP, M05‐2X, and MN12SX, in that order. This trend was obtained using experimental data as reference. The other relevant aspects used in this benchmark are: (i) the SMD model for mimicking the solvent; (ii) the conventional transition state, the zero‐curvature tunneling correction, and the limit imposed by diffusion for the calculation of the rate constants. Even though changing any of these aspects might alter the trend in performance, at least, when using them, the aforementioned functionals can be successfully used to obtain high quality kinetic data for the kind of reactions investigated in this work. © 2014 Wiley Periodicals, Inc.     

Oxide nanolayer formation on surface of modified blast furnace sludge particles during voltammetric cycling in alkaline media

Journal of Solid State Electrochemistry - Knowledge of the properties of metallurgical waste is essential for the assessment of their recycling. In this work, the formation of iron oxide nanolayers...