Molecular simulation of gas adsorption equilibria in nanoporous materials

This work is divided into two distinct parts. The first part consists of the study of the metal organic framework UiO-66Zr, where the aim was to determine the force field that best describes the adsorption equilibrium properties of two different gases, methane and carbon dioxide. The other part of the work focuses on the study of the single wall carbon nanotube topology for ethane adsorption; the aim was to simplify as much as possible the solid-fluid force field model to increase the computational efficiency of the Monte Carlo simulations. The choice of both adsorbents relies on their potential use in adsorption processes, such as the capture and storage of carbon dioxide, natural gas storage, separation of components of biogas, and olefin/paraffin separations. The adsorption studies on the two porous materials were performed by molecular simulation using the grand canonical Monte Carlo (μ,V,T) method, over the temperature range of 298-343 K and pressure range 0.06-70 bar. The calibration curves of pressure and density as a function of chemical potential and temperature for the three adsorbates under study, were obtained Monte Carlo simulation in the canonical ensemble (N,V,T); polynomial fit and interpolation of the obtained data allowed to determine the pressure and gas density at any chemical potential. The adsorption equilibria of methane and carbon dioxide in UiO-66Zr were simulated and compared with the experimental data obtained by Jasmina H. Cavka et al. The results show that the best force field for both gases is a chargeless united-atom force field based on the TraPPE model. Using this validated force field it was possible to estimate the isosteric heats of adsorption and the Henry constants. In the Grand-Canonical Monte Carlo simulations of carbon nanotubes, we conclude that the fastest type of run is obtained with a force field that approximates the nanotube as a smooth cylinder; this approximation gives execution times that are 1.6 times faster than the typical atomistic runs.

Description de restes squelettiques de Latidae: Lates (?) sp. (Poissons téléostéens, Percoidei) du Miocène inférieur et moyen du bassin du Bas Tage (environs de Lisbonne, Portugal)

Several Lower and Middle Miocene localities in the Lower Tagus basin near Lisbon yielded Latidae fragmentary remnants. No really decisive character has been recognized that would allow us to state these remnants could surely be ascribed to the genus Lates Cuv. & Val., although we regard this as nearly certain. There are some differences between the Miocene latidae under study and the type species Lates niloticus L. this suggests us to report the concerned remnants to a Lates (?) sp. that could belong to a new, hitherto undescribed species. The occurrence of Lates in fluviatile or lagoonal beds in the Lower Tagus basin Miocene series is not at all surprising under a paleoeciological view point. Even less if account is taken of the presence in the same levels of Siluriforms remnants belonging to Bagridae and Ariidae, two families that are well represented in Africa. Bagrid spines have been found at Quinta das Pedreiras in association with Lates (?) sp. remnants. The Lates (?) sp. discovery in the Lower and Middle Miocene from the Lower Tagus basin results in extending to the West this genus' biogeographic distribution. It is indeed the first discovery of this genus on Europe's Atlantic coasts. No matter which was the geographic origin of these fishes, they had to migrate several hundreds of kilometers through marine waters before entering the Tagus' estuary. The association of Lates (?) sp. remnants with Siluriform ones that have an extant, broad repartition in Africa south of the Sahara points out to an African origin. These thermophyll fishes imigration along the Atlantic coasts from lberian Peninsula probably has been possible owing to a warm climatic event that allowed them to migrate ca. 5 degrees (in latitude) northwards in Burdigalian times.

The role of halouracils in radiotherapy studied by electron transfer in atom-molecule collisions experiments

Dissertação para obtenção do Grau de Doutor em Engenharia Física

Periplasmic nitrate reductase revisited: a sulfur atom completes the sixth coordination of the catalytic molybdenum

J Biol Inorg Chem. 2008 Jun;13(5):737-53. doi: 10.1007/s00775-008-0359-6

Internationalization process of Science4you to the United Kingdom

A Work Project, presented as part of the requirements for the Award of a Masters Degree in Management from the NOVA – School of Business and Economics

Internationalization strategy of Shoes Closet to the United Kingdom

A Work Project, presented as part of the requirements for the Award of a Masters Degree in Management from the NOVA – School of Business and Economics

Internationalization strategy of ABotoa/Skypro shoes to United States of America

A Work Project, presented as part of the requirements for the Award of a Masters Degree in Management from the NOVA – School of Business and Economics

Taxes and labor supply: Portugal, Europe, and the United States (Conference version)

I relate hours worked with taxes on consumption and labor. I propose a model and compare its predictions for Portugal, France, Spain, United Kingdom and United States. Hours per worker in Portugal decreased from 35.1 in 1986 to 32.6 in 2001. With only the parameters and the taxes for Portugal, the model predicts the hours worked in 2001 with an error of only 12 minutes from the actual hours. Across countries, most predictions differ from the data by one hour or less. The model is able to explain the trend in hours with only the changes in taxes.

Taxes and labor supply: Portugal, Europe, and the United States

I relate hours worked with taxes on consumption and labor for Portugal, France, Spain, United Kingdom and United States. From 1986 to 2001, hours per worker in Portugal decreased from 35.1 to 32.6. With the parameters for Portugal, the model predicts hours worked in 2001 with an error of only 12 minutes from the actual hours. Across countries, most predictions differ from the data by one hour or less. The model is not sensible to special assumptions on the parameters. I calculate the long run effects of taxes on consumption, hours, capital and welfare for Portugal. I extend the model to discuss implications for Social Security. I discuss the steady state and the transition from a pay-as-you-go to a fully funded system.

Evolution of Teeth and Quadrate in Non-avian Theropoda (Dinosauria: Saurischia), with the Description of Torvosaurus Remains from Portugal

Theropods form a highly successful and morphologically diversified group of dinosaurs that gave rise to birds. They include most, if not all, carnivorous dinosaurs, yet many theropod clades were secondarily adapted to piscivory, omnivory and herbivory, and theropods show a large array of skull and dentition morphologies. This work aims to investigate aspects of the evolution of theropod dinosaurs by analyzing in detail both the anatomy and ontogeny of teeth and quadrates in non-avian theropods, and by studying embryonic and adult material of a new species of theropod. A standardized list of terms and notations for each anatomical entity of the tooth, quadrate, and maxilla is here proposed with the goal of facilitating descriptions of these important cranial and dental elements. The distribution of thirty dental characters among 113 theropod taxa is investigated, and a list of diagnostic dental characters is proposed. As an example, four isolated theropod teeth from the Lourinhã Formation (Kimmeridgian‒Tithonian) of Portugal are described and identified based on a cladistic analysis performed on a data matrix of 141 dentition-based characters coded in 60 taxa. Two shed teeth are referred to an abelisaurid, providing the first record of Abelisauridae in the Jurassic of Laurasia and the one of the oldest records of this clade in the world, suggesting a possible radiation of Abelisauridae in Europe well before the Upper Cretaceous. The consensus tree resulting from this phylogenetic analysis, the most extensive on theropod teeth, indicates that theropod teeth provide reliable data for identification at approximately family level, and this method will help identifying theropod teeth with more confidence. A detailed description of the dentition of Megalosauridae is also provided, and a discriminant analysis performed on a dataset of numerical data collected on the teeth of 62 theropod taxa reveals that megalosaurid teeth are hardly distinguishable from other theropod clades with ziphodont dentition. This study highlights the importance of detailing anatomical descriptions and providing additional morphometric data on teeth with the purpose of helping to identify isolated theropod teeth. In order to evaluate the phylogenetic potential and investigate the evolutionary transformations of the quadrate, a phylogenetic morphometric analysis as well as a cladistic analysis using 98 discrete quadrate related characters were conducted. The quadrate morphology by its own provides a wealth of data with strong phylogenetic signal, and the phylogenetic morphometric analysis reveals two main morphotypes of the mandibular articulation of the quadrate linked to function. As an example, six isolated quadrates from the Kem Kem beds (Cenomanian) of Morocco are determined to be from juvenile and adult individuals of Spinosaurinae based on phylogenetic, morphometric, and phylogenetic morphometric analyses. Morphofunctional analysis of the spinosaurid mandibular articulation has shown that the posterior parts of the two mandibular rami displaced laterally when the jaw was depressed due to a mediolaterally oriented intercondylar sulcus of the quadrate. Such lateral movement of the mandibular ramus was possible due to a movable mandibular symphysis in spinosaurids, allowing the pharynx to be widened. A new species of theropod from the Lourinhã Formation of Portugal, Torvosaurus gurneyi, is erected based on a right maxilla and an incomplete caudal centrum. This taxon supports the mechanism of vicariance that occurred in the Iberian Meseta during the Late Jurassic when the proto-Atlantic was already well formed. A theropod clutch containing several crushed eggs and embryonic material is also assigned to this new species of Torvosaurus. Investigation on the maxilla ontogeny in basal tetanurans reveals that crown denticles, elongation of the anterior ramus, and fusion of interdental plates appear at a posthatchling stage. On the other hand, maxillary pneumaticity is already present at an embryonic stage in non-avian theropods.

A description of the Australian early psychosis intervention model and a proposal to establish a Pilot Early Intervention Program in Santa Cruz de la Sierra, Bolívia

RESUMO: Em 2011, a Associação Psiquiátrica Mundial lançou um programa de bolsas de investigação para psiquiatras em início de carreira a partir de países de renda baixa ou média-baixa, no âmbito deste programa, o autor foi selecionado para uma bolsa de pesquisa no Centre for Youth Mental Health/Orygen Youth Health Research Centre da Universidade de Melbourne. Orygen, é a principal organização de pesquisa e tradução do conhecimento do mundo com foco em problemas de saúde mental em pessoas jovens. O estágio foi baseado em Prevenção e Intervenção Precoce Psychosis Centre (EPPIC), que faz parte do Orygen. EPPIC fornece programa de tratamento abrangente e integrada, baseada na comunidade para o primeiro episódio de psicose. Esta dissertação descreve o modelo EPPIC, e seus componentes essenciais e fatores que são necessários para uma implementação de serviço direito. Além disso, uma proposta de criação de um programa-piloto de intervenção psicose precoce é discutido. Este programa inclui um programa de extensão inovadora que combina princípios comerciais sólidos, com metas sociais, a fim de combater especificamente a maior barreira para o tratamento da psicose precoce na Bolívia: o estigma da doença mental. Ao utilizar uma equipe de tratamento móvel, multidisciplinar, que enfatiza os papéis dos gerentes do caso treinados focada em fornecer indivíduo intensiva e apoio familiar no lar, este programa irá prestar cuidados culturalmente apropriados que irá alavancar contribuições de um suprimento limitado de psiquiatras e mudar longe da dependência um sistema médico fragmentado. ---------------------------- ABSTRACT: In 2011, the World Psychiatric Association launched a programme of research fellowships for early-career psychiatrists from low- or lower-middle income countries, within this programme, the author was selected to a research fellowship at the Centre for Youth Mental Health/Orygen Youth Health Research Centre at University of Melbourne. Orygen, is the world’s leading research and knowledge translation organization focusing on mental ill-health in young people. The traineeship was based on Early Psychosis Prevention and Intervention Centre (EPPIC), which is part of Orygen. EPPIC provides comprehensive, integrated, community-based treatment program for first-episode psychosis. This dissertation describes the EPPIC model, and its core components and factors which are necessary to a right service implementation. Additionally, a proposal to establish a pilot early psychosis intervention programme is discussed. This programme includes an innovative outreach programme that combines sound business principals with social goals in order to specifically target the largest barrier to early psychosis treatment in Bolivia: the stigma of mental illness. By utilizing a mobile, multidisciplinary treatment team that emphasizes the roles of trained case managers focused on providing intensive individual and family support in the home, this programme will provide culturally appropriate care that will leverage contributions from a limited supply of psychiatrists and shift dependence away from a fragmented medical system.

Leverage instability and persistence: Evidence from the United States and Europe

We find that leverage behavior both in level and time-series variation is very similar between the United States and Europe throughout the 1990-2013 period. Leverage regimes are simultaneously unstable and persistent for both regions. We define instability as the extent to which firms largely deviate from their long-term leverage mean, while persistence as the extent to which today’s leverage influences its future levels. We then show that this simultaneous evidence imply a mean-reversion behavior of leverage and discuss some of its implications for future research on this field.

The relationship between liquidity and profitability in the food & beverage industry evidence from Europe and United States

This Work Project clarifies the relationship between liquidity and profitability based on a sample in the Food & Beverage (F&B) industry, and comparing the largest European and United States companies. The research concludes that liquidity, proxied by current ratio or quick ratio, correlates with return on assets taken as the measure of profitability, and so does the cash conversion cycle and its components. Moreover, company size correlates with liquidity, and indirectly affects ROA. This research contributes and addresses to managers in the F&B industry and recommends how they should act in order to improve profitability in the industry.

Public diplomacy : Relatório de Estágio na Embaixada dos Estados Unidos em Lisboa

O OPA da Embaixada dos EUA é o departamento responsável por todos os eventos e relações públicas da Embaixada, assim como todos os programas de intercâmbio educacionais e culturais, com o âmbito de promover a política externa americana, assim como os seus valores. O departamento é principal ponto de contato com os meios de comunicação, organizações e pessoas individuais que queiram obter informações sobre os EUA. Além das tarefas desenvolvidas, enquanto estagiária, no âmbito da linha de trabalho do OPA, o presente relatório contém uma contextualização e enquadramento histórico sobre a PD. A PD tem como objetivo promover os interesses nacionais e a política externa, além de informar e influenciar os públicos estrangeiros sobre a sociedade norte-americana e o Governo dos EUA. Todo o trabalho desempenhado no OPA está intrinsecamente ligado à PD e por isso este relatório está dividido em duas partes: a descrição das minhas atividades no departamento e o trabalho de investigação sobre a PD.