Numerical simulation of flow of micropolar fluids in a channel with a porous wall

Two‐dimensional steady, laminar, and incompressible flow of a micropolar fluid in a channel with no‐slip at one wall and constant uniform injection through the other wall is considered for different values of the Reynolds number R. The main flow stream is superimposed by constant injection velocity at the porous wall. The micropolar model introduced by Eringen is used to describe the working fluid. An extension of Berman's similarity transformations is used to reduce governing equations to a set of nonlinear coupled ordinary differential equations (ODEs) in dimensionless form. An algorithm based on finite difference method is employed to solve these ODEs and Richardson's extrapolation is used to obtain higher order accuracy. It has been found that the magnitude of shear stress increases strictly at the impermeable wall whereas it decreases steadily at the permeable wall, by increasing the injection velocity. The maximum value of streamwise velocity and that of the microrotation both increase with increasing the magnitude of R. Copyright © 2010 John Wiley & Sons, Ltd.     

Molecular Structure of (1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-yl)(4-bromophenyl) methanone: A Combined Experimental and Theoretical Study

One-pot three component reaction was used to synthesize 1,4,5-trisubstituted 1,2,3-triazole(A) from the corresponding acid chloride, benzyl azide and 1-copper(I) phenylethyne. The molecular structure was determined by single-crystal X-ray analysis. The compound crystallizes in the orthorhombic space group Pbca, a = 14.9815(14), b = 9.6496(10), c = 25.528(2) A, Z = 8. Furthermore, crystal packing demonstrated a molecular wall-like structure based on supramolecular chains of A, stabilized by CH···O, CH···Br, N···C and CH···π interactions. Molecular geometry in the ground state has been determined by density functional theory(DFT) by B3LYP/6-311G* basis set and compared with the experimental data. The computed vibrational frequencies are compared with the experimental FT-IR data and frontier molecular orbital analyses were performed at the same level of theory. Theoretical parameters are in good agreement with the corresponding X-ray diffraction values.     

Organophosphorus Compounds in Organic Electronics

This Minireview describes recent advances of organophosphorus compounds as opto‐electronic materials in the field of organic electronics. The progress of (hetero‐) phospholes, unsaturated phosphanes, and trivalent and pentavalent phosphanes since 2010 is covered. The described applications of organophosphorus materials range from single molecule sensors, field effect transistors, organic light emitting diodes, to polymeric materials for organic photovoltaic applications.     

Computational analysis of entropy generation in mixed convection flow past a vertical wavy cone

Journal of Thermal Analysis and Calorimetry - The problem of entropy generation in mixed convection flow of incompressible viscous fluid along an isothermal vertical wavy cone is investigated...     

A study of cylindrically symmetric solutions in $$f(R, \phi,X)$$ theory of gravity

The European Physical Journal C - Much theoretical effort and automatization are required to confront new physics models with experimental data for many types of particle reactions at future...     

From atoms to biomolecules: a fruitful perspective

We present a summary of the research activities of the “Quantum Chemistry and Atomic Physics” theoretical group of the “Chimie Quantique et Photophysique” Laboratory at Université Libre de Bruxelles. We emphasize the links between the three orientations of the group: theoretical atomic spectroscopy, structure, and molecular dynamics and list the perspectives of our collaboration.