First-principles electronic theory of non-collinear magnetic order in transition-metal nanowires

The structural, electronic and magnetic properties of one-dimensional 3d transition-metal (TM) monoatomic chains having linear, zigzag and ladder geometries are investigated in the frame-work of first-principles density-functional theory. The stability of long-range magnetic order along the nanowires is determined by computing the corresponding frozen-magnon dispersion relations as a function of the 'spin-wave' vector q. First, we show that the ground-state magnetic orders of V, Mn and Fe linear chains at the equilibrium interatomic distances are non-collinear (NC) spin-density waves (SDWs) with characteristic equilibrium wave vectors q that depend on the composition and interatomic distance. The electronic and magnetic properties of these novel spin-spiral structures are discussed from a local perspective by analyzing the spin-polarized electronic densities of states, the local magnetic moments and the spin-density distributions for representative values q. Second, we investigate the stability of NC spin arrangements in Fe zigzag chains and ladders. We find that the non-collinear SDWs are remarkably stable in the biatomic chains (square ladder), whereas ferromagnetic order (q =0) dominates in zigzag chains (triangular ladders). The different magnetic structures are interpreted in terms of the corresponding effective exchange interactions J(ij) between the local magnetic moments μ(i) and μ(j) at atoms i and j. The effective couplings are derived by fitting a classical Heisenberg model to the ab initio magnon dispersion relations. In addition they are analyzed in the framework of general magnetic phase diagrams having arbitrary first, second, and third nearest-neighbor (NN) interactions J(ij). The effect of external electric fields (EFs) on the stability of NC magnetic order has been quantified for representative monoatomic free-standing and deposited chains. We find that an external EF, which is applied perpendicular to the chains, favors non-collinear order in V chains, whereas it stabilizes the ferromagnetic (FM) order in Fe chains. Moreover, our calculations reveal a change in the magnetic order of V chains deposited on the Cu(110) surface in the presence of external EFs. In this case the NC spiral order, which was unstable in the absence of EF, becomes the most favorable one when perpendicular fields of the order of 0.1 V/Å are applied. As a final application of the theory we study the magnetic interactions within monoatomic TM chains deposited on graphene sheets. One observes that even weak chain substrate hybridizations can modify the magnetic order. Mn and Fe chains show incommensurable NC spin configurations. Remarkably, V chains show a transition from a spiral magnetic order in the freestanding geometry to FM order when they are deposited on a graphene sheet. Some TM-terminated zigzag graphene-nanoribbons, for example V and Fe terminated nanoribbons, also show NC spin configurations. Finally, the magnetic anisotropy energies (MAEs) of TM chains on graphene are investigated. It is shown that Co and Fe chains exhibit significant MAEs and orbital magnetic moments with in-plane easy magnetization axis. The remarkable changes in the magnetic properties of chains on graphene are correlated to charge transfers from the TMs to NN carbon atoms. Goals and limitations of this study and the resulting perspectives of future investigations are discussed.

Neural Networks

We present an overview of current research on artificial neural networks, emphasizing a statistical perspective. We view neural networks as parameterized graphs that make probabilistic assumptions about data, and view learning algorithms as methods for finding parameter values that look probable in the light of the data. We discuss basic issues in representation and learning, and treat some of the practical issues that arise in fitting networks to data. We also discuss links between neural networks and the general formalism of graphical models.

A Factor analysis of hidrochemical composition of Llobregat river basin

Hydrogeological research usually includes some statistical studies devised to elucidate mean background state, characterise relationships among different hydrochemical parameters, and show the influence of human activities. These goals are achieved either by means of a statistical approach or by mixing models between end-members. Compositional data analysis has proved to be effective with the first approach, but there is no commonly accepted solution to the end-member problem in a compositional framework. We present here a possible solution based on factor analysis of compositions illustrated with a case study. We find two factors on the compositional bi-plot fitting two non-centered orthogonal axes to the most representative variables. Each one of these axes defines a subcomposition, grouping those variables that lay nearest to it. With each subcomposition a log-contrast is computed and rewritten as an equilibrium equation. These two factors can be interpreted as the isometric log-ratio coordinates (ilr) of three hidden components, that can be plotted in a ternary diagram. These hidden components might be interpreted as end-members. We have analysed 14 molarities in 31 sampling stations all along the Llobregat River and its tributaries, with a monthly measure during two years. We have obtained a bi-plot with a 57% of explained total variance, from which we have extracted two factors: factor G, reflecting geological background enhanced by potash mining; and factor A, essentially controlled by urban and/or farming wastewater. Graphical representation of these two factors allows us to identify three extreme samples, corresponding to pristine waters, potash mining influence and urban sewage influence. To confirm this, we have available analysis of diffused and widespread point sources identified in the area: springs, potash mining lixiviates, sewage, and fertilisers. Each one of these sources shows a clear link with one of the extreme samples, except fertilisers due to the heterogeneity of their composition. This approach is a useful tool to distinguish end-members, and characterise them, an issue generally difficult to solve. It is worth note that the end-member composition cannot be fully estimated but only characterised through log-ratio relationships among components. Moreover, the influence of each endmember in a given sample must be evaluated in relative terms of the other samples. These limitations are intrinsic to the relative nature of compositional data

Alternative ways to estimate change points in multinomial sequences. An application to an authorship attribution problem

The statistical analysis of literary style is the part of stylometry that compares measurable characteristics in a text that are rarely controlled by the author, with those in other texts. When the goal is to settle authorship questions, these characteristics should relate to the author’s style and not to the genre, epoch or editor, and they should be such that their variation between authors is larger than the variation within comparable texts from the same author. For an overview of the literature on stylometry and some of the techniques involved, see for example Mosteller and Wallace (1964, 82), Herdan (1964), Morton (1978), Holmes (1985), Oakes (1998) or Lebart, Salem and Berry (1998). Tirant lo Blanc, a chivalry book, is the main work in catalan literature and it was hailed to be “the best book of its kind in the world” by Cervantes in Don Quixote. Considered by writters like Vargas Llosa or Damaso Alonso to be the first modern novel in Europe, it has been translated several times into Spanish, Italian and French, with modern English translations by Rosenthal (1996) and La Fontaine (1993). The main body of this book was written between 1460 and 1465, but it was not printed until 1490. There is an intense and long lasting debate around its authorship sprouting from its first edition, where its introduction states that the whole book is the work of Martorell (1413?-1468), while at the end it is stated that the last one fourth of the book is by Galba (?-1490), after the death of Martorell. Some of the authors that support the theory of single authorship are Riquer (1990), Chiner (1993) and Badia (1993), while some of those supporting the double authorship are Riquer (1947), Coromines (1956) and Ferrando (1995). For an overview of this debate, see Riquer (1990). Neither of the two candidate authors left any text comparable to the one under study, and therefore discriminant analysis can not be used to help classify chapters by author. By using sample texts encompassing about ten percent of the book, and looking at word length and at the use of 44 conjunctions, prepositions and articles, Ginebra and Cabos (1998) detect heterogeneities that might indicate the existence of two authors. By analyzing the diversity of the vocabulary, Riba and Ginebra (2000) estimates that stylistic boundary to be near chapter 383. Following the lead of the extensive literature, this paper looks into word length, the use of the most frequent words and into the use of vowels in each chapter of the book. Given that the features selected are categorical, that leads to three contingency tables of ordered rows and therefore to three sequences of multinomial observations. Section 2 explores these sequences graphically, observing a clear shift in their distribution. Section 3 describes the problem of the estimation of a suden change-point in those sequences, in the following sections we propose various ways to estimate change-points in multinomial sequences; the method in section 4 involves fitting models for polytomous data, the one in Section 5 fits gamma models onto the sequence of Chi-square distances between each row profiles and the average profile, the one in Section 6 fits models onto the sequence of values taken by the first component of the correspondence analysis as well as onto sequences of other summary measures like the average word length. In Section 7 we fit models onto the marginal binomial sequences to identify the features that distinguish the chapters before and after that boundary. Most methods rely heavily on the use of generalized linear models

Inference of distributional parameters from compositional samples containing nondetects

Low concentrations of elements in geochemical analyses have the peculiarity of being compositional data and, for a given level of significance, are likely to be beyond the capabilities of laboratories to distinguish between minute concentrations and complete absence, thus preventing laboratories from reporting extremely low concentrations of the analyte. Instead, what is reported is the detection limit, which is the minimum concentration that conclusively differentiates between presence and absence of the element. A spatially distributed exhaustive sample is employed in this study to generate unbiased sub-samples, which are further censored to observe the effect that different detection limits and sample sizes have on the inference of population distributions starting from geochemical analyses having specimens below detection limit (nondetects). The isometric logratio transformation is used to convert the compositional data in the simplex to samples in real space, thus allowing the practitioner to properly borrow from the large source of statistical techniques valid only in real space. The bootstrap method is used to numerically investigate the reliability of inferring several distributional parameters employing different forms of imputation for the censored data. The case study illustrates that, in general, best results are obtained when imputations are made using the distribution best fitting the readings above detection limit and exposes the problems of other more widely used practices. When the sample is spatially correlated, it is necessary to combine the bootstrap with stochastic simulation

Projecte d’instal·lacions d’aigua calenta sanitària per a un hotel de quatre estrelles a Platja d’Aro amb aportació d’energia solar

En el present projecte final de carrera s’han dissenyat i pressupostat les instal·lacions de fontaneria, energia solar i gas natural per abastir d’aigua les dependències d’un hotel. L’hotel es troba situat a municipi de Platja d’Aro, a la província de Girona. La seva categoria és de quatre estrelles i això comporta un nivell alt de qualitat en els serveis oferts, en aquest cas el subministrament d’aigua freda i aigua calenta sanitària (ACS) als seus clients

Cálculo del tiempo de concentración en hidrología con GRASS

Se presenta un programa desarrollado mediante GRASS 6.2 que permite calcular el tiempo de concentración en cuencas hidrográficas a partir del modelo digital de elevaciones. El hecho de que no haya ningún comando específico en GRASS que permita calcular el tiempo de concentración nos ha llevado a calcular éste a partir de aquellos comandos que aportan información hidrográfica, utilizando básicamente r.watershed. Además, se analizan los comandos GRASS que dan las direcciones de flujo, sus semejanzas, discrepancias y utilidades. Finalmente, se comparan los resultados obtenidos aplicando diferentes valores a la técnica de adaptación del modelo digital de elevaciones a partir de la información vectorial de la red hidrográfica existente

Projecte d’instal∙lacions d’un edifici mixte d’habitatges, local industrial i aparcament

Aquest projecte tracta d’un estudi tècnic, disseny i càlcul de les instal∙lacions d’un edifici mixte d’habitatges, local comercial i zona d’aparcament, complint la normativa que li pertoca segons l’ús a que es destina l’espai. L’edifici objecte d’aquest projecte es troba situat a la cruïlla Platja d’Aro s/n de la localitat de Santa Cristina d’Aro, i es tracta com un edifici de nova construcció. L’abast del projecte contempla les instal∙lacions elèctriques, tèrmiques, contra incendis, sanejament i de salubritat, per tal d’assolir les fases executives del projecte, així com les legalitzacions de les diferents activitats que es desenvolupen a l’edifici (aparcament de vehicles, comercial, taller de reparació de vehicles a motor i d’ús administratiu). Es pretén fer un estudi integral de les instal∙lacions i mesures correctores que es poden realitzar en un edifici amb les característiques esmentades

Análisis del equipamiento urbano escolar en la localidad de Usaquén de la ciudad de Bogotá

Revisión de los sistemas urbanos a través de los equipamientos urbanos escolares. El área de estudio fue la Localidad de Usaquén de la ciudad de Bogotá, teniendo en cuenta la política pública, las estrategias de ordenamiento territorial y el plan maestro de equipamientos educativos.

How can strategic philanthropy contribute to innovation for companies

This investigation proposes to explore the existing link between a strategic conception of philanthropy and innovation. Indeed, the nature of the research question relies on an unexplored field in the CSR and Innovation management academic literature. It starts with the interest to know which the benefits are for a firm encouraged to invest strategically in philanthropy. In this regard, the analysis contributes in fitting this gap by following different objectives in an exploratory perspective. Throughout the research it will be analyzed the concept and the current and past contributions on the different branches of innovation (product innovation, managerial innovation, technological innovation), to accentuate the relation between an accurate strategic approach to philanthropy and the impact on the organizational value. Indeed, analyzing philanthropic innovation may provide insights about business opportunities and notions related to social investments and profit. That aspect includes the link between those strategic decisions that a firm can use to maximize those investments as it was part of their core business. It also proves the existing link between CSR and innovation, and the possibilities that the enterprises have towards this subject.

Estructura computacional i aplicacions de la semblança molecular quàntica

La tesis tracta diferents aspectes relacionats amb el càlcul de la semblança quàntica, així com la seva aplicació en la racionalització i predicció de l'activitat de fàrmacs. Es poden destacar dos progressos importants en el desenvolupament de noves metodologies que faciliten el càlcul de les mesures de semblança quàntica. En primer lloc, la descripció de les molècules mitjançant les funciones densitat aproximades PASA (Promolecular Atomic Shell Approximation) ha permès descriure amb suficient precisió la densitat electrònica dels sistemes moleculars analitzats, reduint substancialment el temps de càlcul de les mesures de semblança. En segon lloc, el desenvolupament de tècniques de superposició molecular específiques de les mesures de semblança quàntica ha permès resoldre el problema de l'alineament en l'espai dels compostos comparats. El perfeccionament d'aquests nous procediments i algoritmes matemàtics associats a les mesures de semblança molecular quàntica, ha estat essencial per poder progressar en diferents disciplines de la química computacional, sobretot les relacionades amb les anàlisis quantitatives entre les estructures moleculars i les seves activitats biològiques, conegudes amb les sigles angleses QSAR (Quantitative Structure-Activity Relationships). Precisament en l'àrea de les relacions estructura-activitat s'han presentat dues aproximacions fonamentades en la semblança molecular quàntica que s'originen a partir de dues representacions diferents de les molècules. La primera descripció considera la densitat electrònica global de les molècules i és important, entre altres, la disposició dels objectes comparats en l'espai i la seva conformació tridimensional. El resultat és una matriu de semblança amb les mesures de semblança de tots els parells de compostos que formen el conjunt estudiat. La segona descripció es fonamenta en la partició de la densitat global de les molècules en fragments. S'utilitzen mesures d'autosemblança per analitzar els requeriments bàsics d'una determinada activitat des del punt de vista de la semblança quàntica. El procés permet la detecció de les regions moleculars que són responsables d'una alta resposta biològica. Això permet obtenir un patró amb les regions actives que és d'evident interès per als propòsits del disseny de fàrmacs. En definitiva, s'ha comprovat que mitjançant la simulació i manipulació informàtica de les molècules en tres dimensions es pot obtenir una informació essencial en l'estudi de la interacció entre els fàrmacs i els seus receptors macromoleculars.

Traduire l’ironie : un point de vue pragmatique et textuel sur la traduction

Dans cette communication, nous nous proposons d’examiner la traduction de Candide de Voltaire en hongrois afin de démontrer l’effet modificateur des procédés utilisés au cours de la traduction de l’ironie. Nous allons montrer que les signaux textuels de l’ironie (alliance des termes paradoxaux, système binaire, rythme accéléré ou ellipse des causes) sont adaptés aux particularités de la langue cible par le moyen des procédés tels que complémentation, remplacement et ajout des morphèmes.

Sobre a importância do exercício físico na fisiologia humana

A importância da actividade física é muitas vezes subestimada. A compreensão da fisiologia do exercício e a sua integração em programas de exercício adequados às necessidades de cada indivíduo ajudam a prevenir algumas doenças e facilitam a reabilitação, enquanto promovem a saúde em geral. O exercício físico regular envolve múltiplos benefícios para todas as pessoas, desde que apropriado às suas características. A actividade física melhora o desempenho, o metabolismo e a constituição física, tanto no indivíduo são como na doença (cardiovascular, metabólica, cancro), e permite minimizar ou retardar a perda progressiva de funções relacionadas com o envelhecimento. A inactividade dever ser assim contrariada através da promoção da actividade física quer nos mais jovens quer nos adultos, para que se adoptem estilos de vida saudáveis que minimizem os factores de risco. O presente trabalho visa rever os fundamentos da fisiologia do exercício e chamar a atenção para os pontos fulcrais que devem motivar o combate ao sedentarismo e a procura de mais e melhor qualidade de vida através da actividade física.

Evaluating the efficacy of monaural vs. binaural FM fittings in children with auditory processing disorders

The purpose of this project was to determine whether a monaural FM or binaural FM fitting strategy is more appropriate for children with Auditory Processing Disorders.

A survey on the concepts used in the hearing aid selection process for hearing-impaired adults

This paper is a review of current practices in 1976 among audiologists and hearing aid dealers in fitting of hearing aids for adults.