Creeping flow of viscoplastic materials through a planar expansion followed by a contraction

In this work, the creeping flow of a viscoplastic fluid through a planar channel with an expansion followed by a contraction is analyzed numerically. The solution of the conservation equations of mass and momentum is obtained via the finite volume method. In order to model the non-Newtonian behavior of the fluid, it was used the generalized Newtonian fluid constitutive equation. The viscosity function was the one proposed by Souza Mendes and Dutra [Souza Mendes, P.R., Dutra, E.S.S., 2004. Viscosity function for yield-stress liquids. Appl. Rheol. 14, 296–302]. The yielded and unyielded regions are obtained for several combinations of rheological parameters. The influence of these parameters on pressure drop through the cavity is also obtained and analyzed.     

Canonical forms for positive discrete-time linear control systems

In this paper, the properties of reachability, controllability and essential reachability of positive discrete-time linear control systems are studied. These properties are characterized in terms of the directed graph of the state matrix. From these characterizations canonical forms of those properties are deduced.     

Quadrature formulas for the Laplace and Mellin transforms

A discrete Laplace transform and its inversion formula are obtained by using a quadrature of the integral Fourier transform which is given in terms of Hermite polynomials and its zeros. This approach yields a convergent discrete formula for the two-sided Laplace transform if the function to be transformed falls off rapidly to zero and satisfies given conditions of integrability, achieving convergence also for singular functions. The inversion formula becomes a quadrature formula for the Bromwich integral. The use of asymptotic formulae yields an algorithm to compute the discrete Laplace transform by using only exponentials.     

Integer programming techniques for the nurse rostering problem

This work presents integer programming techniques to tackle the problem of the International Nurse Rostering Competition. Starting from a compact and monolithic formulation in which the current generation of solvers performs poorly, improved cut generation strategies and primal heuristics are proposed and evaluated. A large number of computational experiments with these techniques produced the following results: the optimality of the vast majority of instances was proved, the best known solutions were improved by up to 15 % and strong dual bounds were obtained. In the spirit of reproducible science, all code was implemented using the Computational Infrastructure for Operations Research.     

Crystal structure and theoretical calculations of Julocrotine,a natural product with antileishmanial activity

Julocrotine, N‐(2,6‐dioxo‐1‐phenethyl‐piperidin‐3‐yl)‐2‐methyl‐butyramide, is a potent antiproliferative agent against the promastigote and amastigote forms of Leishmania amazonensis (L.). In this work, the crystal structure of Julocrotine was solved by X‐ray diffraction, and its geometrical parameters were compared with theoretical calculations at the B3LYP and HF level of theory. IR and NMR spectra also have been obtained and compared with theoretical calculations. IR absorptions calculated with the B3LYP level of theory employed together with the 6‐311G+(d,p) basis set, are close to those observed experimentally. Theoretical NMR calculations show little deviation from experimental results. The results show that the theory is in accordance with the experimental data. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008     

An exterior boundary value problem in Minkowski space

In three‐dimensional Lorentz–Minkowski space ??³, we consider a spacelike plane Π and a round disc Ω over Π. In this article we seek the shapes of unbounded surfaces whose boundary is ? Ω and its mean curvature is a linear function of the distance to Π. These surfaces, called stationary surfaces, are solutions of a variational problem and governed by the Young–Laplace equation. In this sense, they generalize the surfaces with constant mean curvature in ??³. We shall describe all axially symmetric unbounded stationary surfaces with special attention in the case that the surface is asymptotic to Π at the infinity. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Suzuki cross‐coupling reaction of aryl and heterocyclic bromides and aromatic polybromides on a Pd(II)‐hydrotalcite catalyst

The Suzuki cross‐coupling reaction of various bromine‐containing substrates and phenylboronic acid in toluene at 90 °C on a Pd(AcO)₂Py₂ catalyst supported on an Mg? Al hydrotalcite, using K₂CO₃ as the base, was studied. The conversion and selectivity results obtained for many of the substrates were excellent and similar to those provided by more active or even homogeneous catalysts. The reactions of aryl polybromides and phenylboronic acid gave the corresponding polyaromatic compounds in variable yields depending on the particular substrate. Arylation occurred in a consecutive manner by substitution of the different Br atoms. ICP‐MS measurements of the palladium content of the catalyst performed prior to and after the reaction revealed that part of the metal is incorporated into the bulk solution; therefore, the catalytic process is not purely heterogeneous. Copyright © 2008 John Wiley & Sons, Ltd.     

Modeling the Adsorption of CO on Small Pt,Fe and Co Clusters for the Fischer–Tropsch Synthesis

The adsorption of CO on Fe, Pt and Co clusters was modeled by the DFT approach using the B3LYP and the BPW91 functionals together with the LANL2DZ and the 6-31G(d) basis set. These calculations show that although CO adsorbs more strongly on Pt than on either Fe or Co, the dissociation energy on Fe and on Co is lower than the corresponding dissociation energy on Pt. Therefore, the activation energy for dissociation is not determined by the adsorption energy. Additionaly, the CO bond distances also do not show any correlation to the adsorption energy.     

Integration formulas via the Fenchel subdifferential of nonconvex functions

Starting from explicit expressions for the subdifferential of the conjugate function, we establish in the Banach space setting some integration results for the so-called epi-pointed functions. These results use the ε-subdifferential and the Fenchel subdifferential of an appropriate weak lower semicontinuous (lsc) envelope of the initial function. We apply these integration results to the construction of the lsc convex envelope either in terms of the ε-subdifferential of the nominal function or of the subdifferential of its weak lsc envelope.