Energy of bond defects in quantum spin chains obtained from local approximations and from exact diagonalization

We study the influence of ferromagnetic and antiferromagnetic bond defects on the ground-state energy of antiferromagnetic spin chains. In the absence of translational invariance, the energy spectrum of the full Hamiltonian is obtained numerically, by an iterative modi. cation of the power algorithm. In parallel, approximate analytical energies are obtained from a local-bond approximation, proposed here. This approximation results in significant improvement upon the mean-field approximation, at negligible extra computational effort. (C) 2008 Published by Elsevier B.V.

On exact time averages of a massive Poisson particle

In this work we study, under the Stratonovich definition, the problem of the damped oscillatory massive particle subject to a heterogeneous Poisson noise characterized by a rate of events, lambda(t), and a magnitude, Phi, following an exponential distribution. We tackle the problem by performing exact time averages over the noise in a similar way to previous works analysing the problem of the Brownian particle. From this procedure we obtain the long-term equilibrium distributions of position and velocity as well as analytical asymptotic expressions for the injection and dissipation of energy terms. Considerations on the emergence of stochastic resonance in this type of system are also set forth.

Exact penalties for variational inequalities with applications to nonlinear complementarity problems

In this paper, we present a new reformulation of the KKT system associated to a variational inequality as a semismooth equation. The reformulation is derived from the concept of differentiable exact penalties for nonlinear programming. The best theoretical results are presented for nonlinear complementarity problems, where simple, verifiable, conditions ensure that the penalty is exact. We close the paper with some preliminary computational tests on the use of a semismooth Newton method to solve the equation derived from the new reformulation. We also compare its performance with the Newton method applied to classical reformulations based on the Fischer-Burmeister function and on the minimum. The new reformulation combines the best features of the classical ones, being as easy to solve as the reformulation that uses the Fischer-Burmeister function while requiring as few Newton steps as the one that is based on the minimum.

Braid groups of non-orientable surfaces and the Fadell-Neuwirth short exact sequence

Let M be a compact, connected non-orientable surface without boundary and of genus g >= 3. We investigate the pure braid groups P,(M) of M, and in particular the possible splitting of the Fadell-Neuwirth short exact sequence 1 -> P(m)(M \ {x(1), ..., x(n)}) hooked right arrow P(n+m)(M) (P*) under right arrow P(n)(M) -> 1, where m, n >= 1, and p* is the homomorphism which corresponds geometrically to forgetting the last m strings. This problem is equivalent to that of the existence of a section for the associated fibration p: F(n+m)(M) -> F(n)(M) of configuration spaces, defined by p((x(1), ..., x(n), x(n+1), ..., x(n+m))) = (x(1), ..., x(n)). We show that p and p* admit a section if and only if n = 1. Together with previous results, this completes the resolution of the splitting problem for surface pure braid groups. (C) 2009 Elsevier B.V. All rights reserved.

Approaches for multicopper oxidases in the design of electrochemical sensors for analytical applications

We report an effective approach for the construction of a biomimetic sensor of multicopper oxidases by immobilizing a cyclic-tetrameric copper(II) species, containing the ligand (4-imidazolyl)ethylene-2-amino-1-ethylpyridine (apyhist), in the Nafion (R) membrane on a vitreous carbon electrode surface. This complex provides a tetranuclear arrangement of copper ions that allows an effective reduction of oxygen to water, in a catalytic cycle involving four electrons. The electrochemical reduction of oxygen was studied at pH 9.0 buffer solution by using cyclic voltammetry, chronoamperometry, rotating disk electrode voltammetry and scanning electrochemical microscopy techniques. The mediator shows good electrocatalytic ability for the reduction of O(2) at pH 9.0, with reduction of overpotential (350 mV) and increased current response in comparison with results obtained with a bare glassy carbon electrode. The heterogeneous rate constant (k(ME)`) for the reduction of O(2) at the modified electrode was determined by using a Koutecky-Levich plot. In addition, the charge transport rate through the coating and the apparent diffusion coefficient of O(2) into the modifier film were also evaluated. The overall process was found to be governed by the charge transport through the coating, occurring at the interface or at a finite layer at the electrode/coating interface. The proposed study opens up the way for the development of bioelectronic devices based on molecular recognition and self-organization. (C) 2010 Elsevier Ltd. All rights reserved.

Design of novel antituberculosis compounds using graph-theoretical and substructural approaches

The increasing resistance of Mycobacterium tuberculosis to the existing drugs has alarmed the worldwide scientific community. In an attempt to overcome this problem, two models for the design and prediction of new antituberculosis agents were obtained. The first used a mixed approach, containing descriptors based on fragments and the topological substructural molecular design approach (TOPS-MODE) descriptors. The other model used a combination of two-dimensional (2D) and three-dimensional (3D) descriptors. A data set of 167 compounds with great structural variability, 72 of them antituberculosis agents and 95 compounds belonging to other pharmaceutical categories, was analyzed. The first model showed sensitivity, specificity, and accuracy values above 80% and the second one showed values higher than 75% for these statistical indices. Subsequently, 12 structures of imidazoles not included in this study were designed, taking into account the two models. In both cases accuracy was 100%, showing that the methodology in silico developed by us is promising for the rational design of antituberculosis drugs.

Contemporary Approaches to Translation in the Classroom : A study of students' Attitudes and Strategies

The purpose of this study is to explore the strategies and attitudes of students towards translation in the context of language learning. The informants come from two different classes at an Upper Secondary vocational program. The study was born from the backdrop of discussions among some English teachers representing different theories on translation and language learning, meeting students endeavoring in language learning beyond the confinement of the classroom and personal experiences of translation in language learning. The curriculum and course plan for English at the vocational program emphasize two things of particular interest to our study; integration of the program outcomes and vocational language into the English course - so called meshed learning – and student awareness of their own learning processes. A background is presented of different contrasting methods in translation and language learning that is relevant to our discussion. However, focus is given to contemporary research on reforms within the Comparative Theory, as expressed in Translation in Language and Teaching (TILT), Contrastive Analysis and “The Third Space”. The results of the students’ reflections are presented as attempts to translate two different texts; one lyric and one technical vocational text. The results show a pragmatic attitude among the students toward tools like dictionaries or Google Translate, but also a critical awareness about their use and limits. They appear to prefer the use of first language to the target language when discussing the correct translation as they sought accuracy over meaning. Translation for them was a natural and problem-solving event worth a rightful place in language teaching.

Latent or manifest observers : two dichotomous approaches of surveillance in mental health nursing

Background. Surveillance is a central activity among mental health nursing, but it is also questioned for its therapeutic value and considered to be custodial. Aim. The aim of this study was to describe how mental health nurses use different approaches to observe patients in relation to the practice of surveillance in psychiatric nursing care. Methods. In this study, Spradley's twelve-step ethnographic method was used. Results. Mental health nurses use their cultural knowing to observe patients in psychiatric care in various ways. Two dichotomous approaches were identified: the latent and the manifest approach. Discussion. Different strategies and techniques for observing patients are structured along two dichotomies. The underlying relationships between these two different dichotomous positions transform the act of observing into surveillance. This is further developed in a theoretical model called the powerful scheme of observation and surveillance (PSOS).

A computational comparison of different algorithms for very large p-median problems

In this paper, we propose a new method for solving large scale p-median problem instances based on real data. We compare different approaches in terms of runtime, memory footprint and quality of solutions obtained. In order to test the different methods on real data, we introduce a new benchmark for the p-median problem based on real Swedish data. Because of the size of the problem addressed, up to 1938 candidate nodes, a number of algorithms, both exact and heuristic, are considered. We also propose an improved hybrid version of a genetic algorithm called impGA. Experiments show that impGA behaves as well as other methods for the standard set of medium-size problems taken from Beasley’s benchmark, but produces comparatively good results in terms of quality, runtime and memory footprint on our specific benchmark based on real Swedish data.

Towards Qualitative Approaches to Bayesian Evidential Reasoning

A crucial aspect of evidential reasoning in crime investigation involves comparing the support that evidence provides for alternative hypotheses. Recent work in forensic statistics has shown how Bayesian Networks (BNs) can be employed for this purpose. However, the specification of BNs requires conditional probability tables describing the uncertain processes under evaluation. When these processes are poorly understood, it is necessary to rely on subjective probabilities provided by experts. Accurate probabilities of this type are normally hard to acquire from experts. Recent work in qualitative reasoning has developed methods to perform probabilistic reasoning using coarser representations. However, the latter types of approaches are too imprecise to compare the likelihood of alternative hypotheses. This paper examines this shortcoming of the qualitative approaches when applied to the aforementioned problem, and identifies and integrates techniques to refine them.