Anisotropic ferromagnetism induced in rutile single crystals by Co implantation

The magnetic and electrical properties of Co-implanted single crystalline TiO₂ rutile are presented. For fluences of the order of 10¹⁷ cm^-2 and implantation energy of 150 keV the maximum atomic concentration of cobalt is 13 at% at a depth of 65 nm from the surface. The as implanted single crystals exhibit superparamagnetic behaviour attributed to the formation of nanosized cobalt clusters. After annealing at 1073 K an anisotropic ferromagnetic behaviour emerges with the easy magnetization axis lying in the (001) plane of rutile. The ferromagnetic behaviour is associated with oriented cobalt aggregates. Electrical conductivity of the implanted samples annealed in vacuum also exhibits anisotropic behaviour at low temperatures, but no magnetoresistive effects were detected.     

Inferring topological features of proteins from amino acid residue networks

Topological properties of native folds are obtained from statistical analysis of 160 low homology proteins covering the four structural classes. This is done analyzing one, two and three-vertex joint distribution of quantities related to the corresponding network of amino acid residues. Emphasis on the amino acid residue hydrophobicity leads to the definition of their center of mass as vertices in this contact network model with interactions represented by edges. The network analysis helps us to interpret experimental results such as hydrophobic scales and fraction of buried accessible surface area in terms of the network connectivity. Moreover, those networks show assortative mixing by degree. To explore the vertex-type dependent correlations, we build a network of hydrophobic and polar vertices. This procedure presents the wiring diagram of the topological structure of globular proteins leading to the following attachment probabilities between hydrophobic–hydrophobic 0.424(5), hydrophobic-polar 0.419(2) and polar–polar 0.157(3) residues.     

Pulsed Nd:YAG laser welding of AISI 304 to AISI 420 stainless steels

The technique to weld AISI 304 stainless steel to AISI 420 stainless steel with a pulsed Nd:YAG laser has been investigated. The main objective of this study was to determine the influence of the laser beam position, with respect to the joint, on weld characteristics. Specimens were welded with the laser beam incident on the joint and moved 0.1 and 0.2 mm on either side of the joint. The joints were examined in an optical microscope for cracks, pores and to determine the weld geometry. The microstructure of the weld and the heat affected zones were observed in a scanning electron microscope. An energy dispersive spectrometer, coupled to the scanning electron microscope, was used to determine variations in (weight %) the main chemical elements across the fillet weld. Vickers microhardness testing and tensile testing were carried out to determine the mechanical properties of the weld. The results of the various tests and examinations enabled definition of the best position for the incident laser beam with respect to the joint, for welding together the two stainless steels.     

Complete assignment of NMR data of 22 phenyl‐1H‐pyrazoles' derivatives

Complete assignment of ¹H and ¹³C NMR chemical shifts and J(¹H/¹H and ¹H/¹⁹F) coupling constants for 22 1‐phenyl‐1H‐pyrazoles' derivates were performed using the concerted application of ¹H 1D and ¹H, ¹³C 2D gs‐HSQC and gs‐HMBC experiments. All 1‐phenyl‐1H‐pyrazoles' derivatives were synthesized as described by Finar and co‐workers. The formylated 1‐phenyl‐1H‐pyrazoles' derivatives were performed under Duff's conditions. Copyright © 2011 John Wiley & Sons, Ltd.     

Abstract Volterra operators

We propose a new general definition of Volterra operators. Several types of evolutionary operators, including Volterra ones in the sense of A.N. Tikhonov, satisfy this definition. For equations with generalized Volterra operators we introduce the notions of local, global, and maximally extended solutions. For solutions to nonlinear equations we formulate the existence, uniqueness, and extendability conditions. The theorems proved in this paper imply both known and new results on the solvability of concrete equations. We adduce an example of the application of obtained results to the study of the Cauchy problem for functional differential equations.     

An Interactive Method for 0-1 Multiobjective Problems Using Simulated Annealing and Tabu Search

This paper presents an interactive method for solving general 0-1 multiobjective linear programs using Simulated Annealing and Tabu Search. The interactive protocol with the decision maker is based on the specification of reservation levels for the objective function values. These reservation levels narrow the scope of the search in each interaction in order to identify regions of major interest to the decision maker. Metaheuristic approaches are used to generate potentially nondominated solutions in the computational phases. Generic versions of Simulated Annealing and Tabu Search for 0-1 single objective linear problems were developed which include a general routine for repairing unfeasible solutions. This routine improves significantly the results of single objective problems and, consequently, the quality of the potentially nondominated solutions generated for the multiobjective problems. Computational results and examples are presented.     

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     

New integer programming formulations and an exact algorithm for the ordered cutting stock problem

Apart from trim loss minimization, there are many other issues concerning cutting processes that arise in real production systems. One of these is related to the number of stacks that need to be opened near the cutting machines. Many researchers have worked in the last years on cutting stock problems with additional constraints on the number of open stacks. In this paper, we address a related problem: the Ordered Cutting Stock Problem (OCSP). In this case, a stack is opened for every new client's order, and it is closed only when all the items of that order are cut. The OSCP has been introduced recently in the literature. Our aim is to provide further insight into this problem. This paper describes three new integer programming formulations for solving it, and an exact algorithm based on column generation, branch-and-bound and cutting planes. We report on computational experiments on a set of random instances. The results show that good lower bounds can be computed quickly, and that optimal solutions can be found in a reasonable amount of time.