Efficient simulations with electronic open boundaries

We present a reformulation of the hairy-probe method for introducing electronic open boundaries that is appropriate for steady-state calculations involving nonorthogonal atomic basis sets. As a check on the correctness of the method we investigate a perfect atomic wire of Cu atoms and a perfect nonorthogonal chain of H atoms. For both atom chains we find that the conductance has a value of exactly one quantum unit and that this is rather insensitive to the strength of coupling of the probes to the system, provided values of the coupling are of the same order as the mean interlevel spacing of the system without probes. For the Cu atom chain we find in addition that away from the regions with probes attached, the potential in the wire is uniform, while within them it follows a predicted exponential variation with position. We then apply the method to an initial investigation of the suitability of graphene as a contact material for molecular electronics. We perform calculations on a carbon nanoribbon to determine the correct coupling strength of the probes to the graphene and obtain a conductance of about two quantum units corresponding to two bands crossing the Fermi surface. We then compute the current through a benzene molecule attached to two graphene contacts and find only a very weak current because of the disruption of the π conjugation by the covalent bond between the benzene and the graphene. In all cases we find that very strong or weak probe couplings suppress the current.

Sugar reduction: from evidence into action

This document brings together the international evidence on interventions to help reduce the nation’s sugar consumption, as requested by the Department of Health. It contains options including further regulation of promotions, restrictions on the marketing of high sugar products, the impact of fiscal measures and a voluntary reformulation programme. This is the first time the evidence on the subject has been collated and assessed.

National Diet and Nutrition Survey: assessment of dietary sodium in adults (19 to 64 years) in England, 2014

There is an established relationship between salt intake and risk of high blood pressure (BP). High blood pressure (hypertension) is a risk factor for cardiovascular disease (CVD) and scientific evidence shows that a high salt intake can contribute to the development of elevated blood pressure. The Scientific Advisory Committee on Nutrition (SACN) recommend a target reduction in the average salt intake of the population to no more than 6g per day. This figure has been adopted by the UK government as the recommended maximum salt intake for adults and children aged 11 years and over. Following publication of the SACN report in 2003, the government began a programme of reformulation work with the food industry aimed at reducing the salt content of processed food products. Voluntary salt reduction targets were first set in 2006, and subsequently in 2009, 2011 and 2014, for a range of food categories that contribute the most to the population’s salt intakes. Population representative urinary sodium data were collected in England in 2005-06, 2008 (UK), 2011 and 2014. In the latest survey assessment, estimated salt intake of adults aged 19 to 64 years in England was assessed from 24-hour urinary sodium excretion of 689 adults, selected to be representative of this section of the population. Estimated salt intake was calculated using the equation 17.1mmol of sodium = 1g of salt and assumes all sodium was derived from salt. The data were validated as representing daily intake by checking completeness of the urine collections by the para-amino benzoic acid (PABA) method. Urine samples were collected over five months (May to September) in 2014, concurrently with a similar survey in Scotland. This report presents the results for the latest survey assessment (2014) and a new analysis of the trend in estimated salt intake over time. The trend analysis is based on data for urinary sodium excretion from this survey and previous sodium surveys (including data from the National Diet and Nutrition Survey Rolling Programme (NDNS RP) Years 1 to 5) carried out in England over the last ten years, between 2005-06 and 2014. This data has been adjusted to take account of biases resulting from differences between surveys in laboratory analytical methods used for sodium. The analysis provides a revised assessment of the trend in estimated salt intake over time. The trend analysis in this report supersedes the trend analysis published in the report of the 2011 England urinary sodium survey.

The “social” aspect of social-ecological systems: a critique of analytical frameworks and findings from a multisite study of coastal sustainability

We evaluate whether society can adequately be conceptualized as a component of social-ecological systems, given social theory and the current outputs of systems-based research. A mounting critique from the social sciences posits that resilience theory has undertheorized social entities with the concept of social-ecological systems. We trace the way that use of the term has evolved, relating to social science theory. Scientometic and network analysis provide a wide range of empirical data about the origin, growth, and use of this term in academic literature. A content analysis of papers in Ecology and Society demonstrates a marked emphasis in research on institutions, economic incentives, land use, population, social networks, and social learning. These findings are supported by a review of systems science in 18 coastal assessments. This reveals that a systems-based conceptualization tends to limit the kinds of social science research favoring quantitative couplings of social and ecological components and downplaying interpretive traditions of social research. However, the concept of social-ecological systems remains relevant because of the central insights concerning the dynamic coupling between humans and the environment, and its salient critique about the need for multidisciplinary approaches to solve real world problems, drawing on heuristic devices. The findings of this study should lead to more circumspection about whether a systems approach warrants such claims to comprehensiveness. Further methodological advances are required for interdisciplinarity. Yet there is evidence that systems approaches remain highly productive and useful for considering certain social components such as land use and hybrid ecological networks. We clarify advantages and restrictions of utilizing such a concept, and propose a reformulation that supports engagement with wider traditions of research in the social sciences.

Safe dance practice: uma abordagem estratégica sobre as condições psicomotoras e emocionais nas aulas de Técnica de Dança Contemporânea - 5º ano A da Escola de Dança do Conservatório Nacional

Relatório Final de Estágio apresentado à Escola Superior de Dança, com vista à obtenção do grau de Mestre em Ensino de Dança.

Child-to-child interaction and corrective feedback during a tandem chat exchange project

L’objectif principal de cette recherche était d’examiner l’interaction entre élèves d’ALS et de FLS de sixième année du primaire du Québec et de l’Ontario communicant par clavardage et utilisant l’approche en Tandem. Plus spécifiquement, elle visait à vérifier si ces apprenants offraient de la rétroaction corrective et, le cas échéant, si cette dernière suscitait de la réparation. L’opinion des participants par rapport à leur expérience de communication en Tandem a été examinée. Les sessions de clavardage ont eu lieu sur une période de quatre mois produisant 16 séances de clavardage (8 en anglais et 8 en français). Les résultats montrent que des apprenants de langue seconde ont offert de la rétroaction corrective à 370 occasions. L’examen des données révèle que les sujets ont utilisé les trois types de rétroaction: la rétroaction explicite, la reformulation et la négociation de la forme. Contrairement à ce qui a pu être observé dans d’autres études antérieures impliquant de jeunes apprenants, une des découvertes majeures de cette recherche fut l’utilisation, par les participants, de la rétroaction explicite plutôt que la reformulation. Par contraste avec la recherche de Morris (2005) qui impliquait également de jeunes apprenants de niveau primaire utilisant le clavardage, le taux de réparation a été plutôt bas. La grande majorité des élèves d’ALS ont aimé utiliser l’ordinateur comme moyen d’apprentissage de leur L2 et de leur L1 contrairement aux élèves de FLS. Les implications pédagogiques des résultats de cette recherche ainsi que des suggestions pour de futures recherches sont également discutées.

Le genre de la pauvreté : l'assistance aux indigents à Sherbrooke de 1922 à 1940

Le problème de la pauvreté au Québec n'est pas un fait inhérent à notre société contemporaine. Déjà, sous le Régime français, la colonie avait dû faire face à divers malaises sociaux dont notamment la pauvreté. Pour tenter de les endiguer, les dirigeants de la colonie se servirent du modèle d'assistance français, datant du 17e siècle, sous influence féodale et ecclésiale, pour le reproduire en Nouvelle-France. Ainsi, aux 17e et 18e siècles, la responsabilité des malades et des pauvres incomba aux réseaux de solidarité que constituaient la famille et la paroisse. Durant cette période, l'action de l'Église, grâce à des institutions telles que les Hôtels-Dieu et les hôpitaux généraux et celle de l'État, par sa politique subventionnaire, ne constituèrent toutefois qu'une intervention supplétive. Cependant, les débuts de l'industrialisation au 19e siècle, l'exode rural qui s'ensuivit ainsi que l'instabilité économique et l'immigration des populations britanniques, révélèrent l'insuffisance de la structure d'aide mise en place pour secourir les pauvres et les malades. Fondées à partir de 1830, différentes associations charitables se confrontèrent, elles aussi, à des problèmes d'ordre financier. À cause de sa situation névralgique comme institution sociale, l'Église s'assura graduellement, à partir de 1840, le contrôle des associations de charité mais surtout celui de l'administration de l'assistance au Québec. Et comme le dit si bien Jean-Marie Fecteau: «la charité devient, de plus en plus, affaire de religion et de groupe ethnique. Au cours de la décennie 1840, le mouvement s'amplifie.» En 1867, l'Acte de l'Amérique du Nord britannique attribua à la province de Québec, par l'article 92, la pleine juridiction en matière de bien-être et de santé sauf ce qui concerne les hôpitaux de la marine. La reformulation du code municipal en 1871 conféra aux municipalités, mais seulement à titre discrétionnaire, la charge de l'assistance directe et celle de soutenir les institutions de charité. [...]

Salt content of processed foods available in the Portuguese market

Evidence suggests that current levels of salt consumption across Europe are linked with several chronic diseases. In recent decades, high blood pressure has increased, together with the consumption of processed foods. World Health Organization (WHO) recommends a salt intake of less than 5 g/day for the prevention of cardiovascular disease. The aim of this study was to evaluate the salt content of processed foods available in the Portuguese market and to compare the determined values with the recommended daily intake established by WHO. Categories of processed foods that contribute to a higher intake of salt were identified: pastry, bakery, fast-food, snacks, ready-to-eat meals, nuts, seeds, soups, cereals, sauces, patties, among others. Between 2013 and 2015, 267 processed food samples were acquired in food chains and restaurants from Lisbon region (Portugal) and the salt content was quantified using Charpentier-Volhard method. High amounts of salt were quantified in the analysed processed foods, namely snacks, fast-food, patties, meals and bakery products. If we consider one portion of a curd cheese pie (193 g), the intake of salt can reach 45% of the recommended value. For snacks, regular portion size is 35 g. One portion of a salty snack can contribute with 31% of the salt recommended daily intake. Up to now food industry has developed efforts to decrease the salt content of some food products, namely bread. However, there still exist foods with high salt content and from a nutritional point of view this should be a priority area of intervention. The obtained results are an effective assessment of current salt content in foods which will be important for further reformulation strategies and to monitor progress in the next years.

An Optimal Order Interior Penalty Discontinuous Galerkin Discretization of the Compressible Navier-Stokes Equations

In this article we propose a new symmetric version of the interior penalty discontinuous Galerkin finite element method for the numerical approximation of the compressible Navier-Stokes equations. Here, particular emphasis is devoted to the construction of an optimal numerical method for the evaluation of certain target functionals of practical interest, such as the lift and drag coefficients of a body immersed in a viscous fluid. With this in mind, the key ingredients in the construction of the method include: (i) An adjoint consistent imposition of the boundary conditions; (ii) An adjoint consistent reformulation of the underlying target functional of practical interest; (iii) Design of appropriate interior-penalty stabilization terms. Numerical experiments presented within this article clearly indicate the optimality of the proposed method when the error is measured in terms of both the L_2-norm, as well as for certain target functionals. Computational comparisons with other discontinuous Galerkin schemes proposed in the literature, including the second scheme of Bassi & Rebay, cf. [11], the standard SIPG method outlined in [25], and an NIPG variant of the new scheme will be undertaken.

Towards the systematic simplification of mechanistic models

Mechanistic models used for prediction should be parsimonious, as models which are over-parameterised may have poor predictive performance. Determining whether a model is parsimonious requires comparisons with alternative model formulations with differing levels of complexity. However, creating alternative formulations for large mechanistic models is often problematic, and usually time-consuming. Consequently, few are ever investigated. In this paper, we present an approach which rapidly generates reduced model formulations by replacing a model’s variables with constants. These reduced alternatives can be compared to the original model, using data based model selection criteria, to assist in the identification of potentially unnecessary model complexity, and thereby inform reformulation of the model. To illustrate the approach, we present its application to a published radiocaesium plant-uptake model, which predicts uptake on the basis of soil characteristics (e.g. pH, organic matter content, clay content). A total of 1024 reduced model formulations were generated, and ranked according to five model selection criteria: Residual Sum of Squares (RSS), AICc, BIC, MDL and ICOMP. The lowest scores for RSS and AICc occurred for the same reduced model in which pH dependent model components were replaced. The lowest scores for BIC, MDL and ICOMP occurred for a further reduced model in which model components related to the distinction between adsorption on clay and organic surfaces were replaced. Both these reduced models had a lower RSS for the parameterisation dataset than the original model. As a test of their predictive performance, the original model and the two reduced models outlined above were used to predict an independent dataset. The reduced models have lower prediction sums of squares than the original model, suggesting that the latter may be overfitted. The approach presented has the potential to inform model development by rapidly creating a class of alternative model formulations, which can be compared.

O Psicodrama como abordagem psicoterapêutica à alexitimia: Espontaneidade e alexitimia em pacientes com lupus

Dissertação de Mestrado apresentada ao Instituto Superior de Psicologia Aplicada para obtenção de grau de Mestre na especialidade de Psicologia Clínica.

Água como tema CTS no ensino médio : uma proposição

Dissertação (mestrado)—Universidade de Brasília, Instituto de Ciências Biológicas, Instituto de Física, Instituto de Química, Faculdade UnB Planaltina, Programa de Pós-Graduação em Ensino de Ciências, Mestrado Profissional em Ensino de Ciências, 2016.

New Rigorous Decomposition Methods for Mixed-integer Linear and Nonlinear Programming

Process systems design, operation and synthesis problems under uncertainty can readily be formulated as two-stage stochastic mixed-integer linear and nonlinear (nonconvex) programming (MILP and MINLP) problems. These problems, with a scenario based formulation, lead to large-scale MILPs/MINLPs that are well structured. The first part of the thesis proposes a new finitely convergent cross decomposition method (CD), where Benders decomposition (BD) and Dantzig-Wolfe decomposition (DWD) are combined in a unified framework to improve the solution of scenario based two-stage stochastic MILPs. This method alternates between DWD iterations and BD iterations, where DWD restricted master problems and BD primal problems yield a sequence of upper bounds, and BD relaxed master problems yield a sequence of lower bounds. A variant of CD, which includes multiple columns per iteration of DW restricted master problem and multiple cuts per iteration of BD relaxed master problem, called multicolumn-multicut CD is then developed to improve solution time. Finally, an extended cross decomposition method (ECD) for solving two-stage stochastic programs with risk constraints is proposed. In this approach, a CD approach at the first level and DWD at a second level is used to solve the original problem to optimality. ECD has a computational advantage over a bilevel decomposition strategy or solving the monolith problem using an MILP solver. The second part of the thesis develops a joint decomposition approach combining Lagrangian decomposition (LD) and generalized Benders decomposition (GBD), to efficiently solve stochastic mixed-integer nonlinear nonconvex programming problems to global optimality, without the need for explicit branch and bound search. In this approach, LD subproblems and GBD subproblems are systematically solved in a single framework. The relaxed master problem obtained from the reformulation of the original problem, is solved only when necessary. A convexification of the relaxed master problem and a domain reduction procedure are integrated into the decomposition framework to improve solution efficiency. Using case studies taken from renewable resource and fossil-fuel based application in process systems engineering, it can be seen that these novel decomposition approaches have significant benefit over classical decomposition methods and state-of-the-art MILP/MINLP global optimization solvers.

La migración infantil indocumentada de Centroamérica, un desafío a la reformulación de la política migratoria de Estados Unidos. Estudio de caso de Honduras (2010-2014)

El siguiente estudio de caso analiza la influencia de la llegada de la migración infantil indocumentada centroamericana en la reformulación de la política migratoria de Estados Unidos en el período 2010-2014. Enfocándose en el caso de Honduras para dar a conocer y analizar las causas que crean las dinámicas migratorias por parte de los menores, este trabajo analiza como la llegada de estas poblaciones genera ciertos efectos en el proceso de toma de decisión de las políticas internas de los Estados Unidos. Por un lado, para resaltar las características del fenómeno migratorio, se utilizan las teorías de redes sociales y la teoría push and pull. Por otro, mediante los conceptos de Sensibilidad y Vulnerabilidad expuestos en la teoría de la Interdependencia Compleja de las Relaciones Internacionales, como también el concepto de Seguridad Societal propuesto por Barry Buzan se estudia el nivel de influencia del fenómeno infantil en el gobierno norteamericano.

The Traceless Oldroyd viscoelastic model

In the traceless Oldroyd viscoelastic model, the viscoelastic extra stress tensor is decomposed into its traceless (deviatoric) and spherical parts, leading to a reformulation of the classical Oldroyd model. The equivalence of the two models is established comparing model predictions for simple test cases. The new model is validated using several 2D benchmark problems. The structure and behavior of the new model are discussed and the future use of the new model in envisioned, both on the theoretical and numerical perspectives.