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.     

Synthesis,characterization, thermal and photophysical properties of novel strontium (II) phthalocyanine

Journal of Inclusion Phenomena and Macrocyclic Chemistry - Newly phthalocyanine derivative which carries 2,6-dimethoxyphenoxy bioactive groups as tetrakis from non-peripheral positions of the...     

A nonlocal multi-point singular fractional integro-differential problem of Lane–Emden type

In this paper, using Riemann–Liouville integral and Caputo derivative, we study a nonlinear singular integro-differential equation of Lane–Emden type with nonlocal multi-point integral conditions. We prove the existence and uniqueness of solutions by application of Banach contraction principle. Also, we prove an existence result using Schaefer fixed point theorem. Then, we present some examples to show the applicability of the main results.     

Spectroscopic and theoretical optical properties of indoleninyl-substituted dibenzotetraaza[14]annulenes

Two new macrocyclic dibenzotetraaza[14]annulene (DBTAA) compounds with indolenine ( 5 ) and pyridoindolenine ( 6 ) moieties were synthesized and characterized by spectroscopy. Both DBTAAs exhibit strong UV-Vis absorption properties in the Soret band region. The theoretical second-order nonlinear optical property, electric dipole moment (μ), dispersion-free dipole polarizability (α) and first hyper-polarizability values were calculated by density functional theory and time dependent density functional theory. The ab-initio quantum mechanical calculation by time-dependent Hartree-Fock method was utilized to investigate the dynamic dipole polarizabilities, dynamic second-order, static, and dynamic third-order (γ) hyper-polarizabilities of the DBTAAs. The configuration interaction technique of all doubly occupied molecular orbitals possesses theoretically defined single-photon absorption (OPA) specifications for the examined structures. The computed maximum OPA wavelengths on both macrocyclic compounds coincide with the preceding measurement outcomes.     

Novel impinging jets-based non-periodic sweeping jets

Journal of Visualization -     

Ab Initio Calculation of Hyperfine Interaction Parameters: Recent Evolutions, Recent Examples

For some years already, ab initio calculations based on Density Functional Theory (DFT) belong to the toolbox of the field of hyperfine interaction studies. In this paper, the standard ab initio approach is schematically sketched. New features, methods and possibilities that broke through during the past few years are listed, and their relation to the standard approach is explained. All this is illustrated by some highlights of recent ab initio work done by the Nuclear Condensed Matter Group at the K.U.Leuven.     

A novel fully implicit finite volume method applied to the lid‐driven cavity problem—Part I: High Reynolds number flow calculations

A novel implicit cell‐vertex finite volume method is described for the solution of the Navier–Stokes equations at high Reynolds numbers. The key idea is the elimination of the pressure term from the momentum equation by multiplying the momentum equation with the unit normal vector to a control volume boundary and integrating thereafter around this boundary. The resulting equations are expressed solely in terms of the velocity components. Thus any difficulties with pressure or vorticity boundary conditions are circumvented and the number of primary variables that need to be determined equals the number of space dimensions. The method is applied to both the steady and unsteady two‐dimensional lid‐driven cavity problem at Reynolds numbers up to 10000. Results are compared with those in the literature and show excellent agreement. Copyright © 2003 John Wiley & Sons, Ltd.