On the evaluation of general sparse hybrid linear solvers

General sparse hybrid solvers are commonly used kernels for solving wide range of scientific and engineering problems. This work addresses the current problems of efficiently solving general sparse linear equations with direct/iterative hybrid solvers on many core distributed clusters. We briefly discuss the solution stages of Maphys, HIPS, and PDSLin hybrid solvers for large sparse linear systems with their major algorithmic differences. In this category of solvers, different methods with sophisticated preconditioning algorithms are suggested to solve the trade off between memory and convergence. Such solutions require a certain hierarchical level of parallelism more suitable for modern supercomputers that allow to scale for thousand numbers of processors using Schur complement framework. We study the effect of reordering and analyze the performance, scalability as well as memory for each solve phase of PDSLin, Maphys, and HIPS hybrid solvers using large set of challenging matrices arising from different actual applications and compare the results with SuperLU_DIST direct solver. We specifically focus on the level of parallel mechanisms used by the hybrid solvers and the effect on scalability. Tuning and Analysis Utilities (TAU) is employed to assess the efficient usage of heap memory profile and measuring communication volume. The tests are run on high performance large memory clusters using up to 512 processors.     

Electrochemical Biosensing of DNA Immobilized Poly(Vinylferrocenium) Modified Electrode

The polymer, poly(vinylferrocenium) (PVF⁺) modified electrode was developed as the first time herein for the improved electrochemical sensing of DNA based on the oxidation signals of polymer and guanine. The morphologies of polymer film and DNA immobilized polymer film were examined using scanning electron microscope (SEM). The electrochemical behavior of polymer modified electrode was investigated by using cyclic voltammetry (CV) and differential pulse voltammetry (DPV) in the absence/presence of DNA. Experimental parameters, such as the polymeric film thickness, the DNA immobilization time, the concentration of buffer solution, pH and DNA concentration were examined in order to obtain more sensitive and selective electrochemical signals. After optimization studies, DNA hybridization was also investigated.     

Enhanced reactivity in a heterogeneous oxido-peroxido molybdenum(VI) complex of salicylidene 2-picoloyl hydrazone in catalytic epoxidation of olefins

A molybdenum(VI) oxido-diperoxido complex of salicylidene 2-picoloyl hydrazine (sal-phz) was synthesized and successfully grafted onto chloro-functionalised Fe₃O₄ nanoparticles. The resulting heterogeneous and magnetically recoverable nanoscale catalyst MoO₃(sal-phz)/Fe₃O₄ was characterized by physicochemical and spectroscopic techniques. The activity of this heterogeneous catalyst for the oxidation of olefins to corresponding epoxides was efficiently increased by increasing the reaction temperature up to 95 °C. The nanocatalyst proved to be efficient for the selective epoxidation of a variety of alkenes using t-BuOOH with high conversion and selectivity. Leaching and recycling tests showed that the nanocatalyst can be reused at least six times without significant decrease in efficiency.     

Synthesis of asymmetrical tridendate Schiff bases and metal complexes and investigation of anticarcinogen effects on human colon and cervical cancers

The metal complexes of Zn(II), Ni(II), Cu(II) and Pb(II) with asymmetrical Schiff bases were synthesized. The asymmetrical Schiff base was obtained through the condensation of 1,2-phenylenediamine, 4-methyl-1,2-phenylenediamine, 2-hydroxy-1-napthaldehyde and biphenyl-4-carbaldehyde. The new Schiff base ligands (L₁' and L₂') and their metal complexes were characterized by TG/DTG, FT-IR, ¹H-NMR, UV–Vis, ESR, powder XRD, elemental analysis, magnetic moment and fluorescence studies. The powder XRD studies indicate that Co(II) and Cu(II) complexes are amorphous, while Ni(II) and Zn(II) complexes are crystalline. The anticarcinogenic effects of L₁' and L₂' were also investigated against colon (SW-620) and cervical cancer (HeLa) cell lines and compound L₂' was found to possess the highest anticarcinogenic potential, with 16.7 µM and 27.5 µM of IC₅₀ values for HeLa and SW620 cells, respectively.     

Spectroelectrochemical Studies on Quinacridone by Using Poly(vinyl alcohol) Coating as Protection Layer

Spectroscopic measurements in the infrared range combined with electrochemistry are a powerful technique for investigation of organic semiconductors to track changes during oxidation and reduction (p‐ and n‐doping) processes. For these measurements it is important that the studied material, mostly deposited as a thin film on an internal reflection element, does not dissolve during this characterization. In this study we introduce a technique that allows infrared spectroelectrochemical characterization of films of these materials for the first time. In many cases so far this has been impossible, due to solubility in the oxidized and/or reduced form. This novel technique is shown on thin films of quinacridone by adding a protection layer of poly(vinyl alcohol) (PVA).     

Finite thermo-viscoplasticity of amorphous glassy polymers: Experiments,modeling and simulations

The contribution is concerned with experimental procedures, constitutive modeling and the numerical simulations of finite thermo-viscoplastic behavior of glassy polymers. The experimental study involves both homogeneous and inhomogeneous tests at different temperatures under isothermal conditions. The true stress-true strain curves obtained from compressive homogeneous uniaxial and plane strain experiments are employed in the identification of adjustable material parameters. In contrast to the existing kinematic approaches to finite plasticity of glassy polymers, we propose a distinct kinematic framework constructed in the logarithmic strain space. This leads us to an algorithmically very attractive, additive kinematic structure in R⁶ similar to the geometrically linear theory. The proposed three-dimensional model is implemented into a finite element code. The load-displacement curves acquired from inhomogeneous experiments are compared against the results obtained from finite element analyses where the material parameters identified from homogeneous experiments are used. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Coupled Finite Thermoviscoplasticity of Glassy Polymers

The contribution is concerned with the constitutive modeling of the temperature and thermomechanical coupling effects on the rate–dependent finite plastic behavior of glassy polymers. In contrast to the existing kinematic approaches to the finite plasticity of glassy polymers, we propose a distinct kinematic framework constructed in the logarithmic strain space [5]. The logarithmic framework is extremely attractive due to the fact that it allows a very efficient algorithmic treatment of finite plasticity akin to the geometrically linear theory. The evolution law of plastic strains is adopted from Argon's double kink theory [1, 3]. Temperature–induced softening is incorporated by thermal disassociation of the secondary bonds in the polymer network [6, 2]. In the FE analysis of the coupled BVPs, the staggered scheme is employed [7]. The proposed formulation is validated by simulating various experimental data. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)