Multi-physics modeling of aluminium reduction cells

Aluminium cells involve a range of complex physical processes which act simultaneously to provide a narrow satisfactory operating range. These processes involve electromagnetic fields, coupled with heat transfer and phase change, two phase fluid flow with a range of complexities plus the development of stress in the cell structure. All of these phenomena are coupled in some significant sense and so to provide a comprehensive model of these processes involves their representation simultaneously. Conventionally, aspects of the process have been modeled separately using uncoupled estimates of the effects of the other phenomena; this has enabled the use of standard commercial CFD and FEA tools. In this paper we will describe an approach to the modeling of aluminium cells which describes all the physics simultaneously. This approach uses a finite volume approximation for each of the phenomena and facilitates their interactions directly in the modeling-the complex geometries involved are addressed by using unstructured meshes. The very challenging issues to be overcome in this venture will be outlined and some preliminary results will be shown.

Topics in equilibrium and nonequilibrium thermodynamics: computing crystalline free energies and engineering Maxwell’s demon.

This dissertation covers two separate topics in statistical physics. The first part of the dissertation focuses on computational methods of obtaining the free energies (or partition functions) of crystalline solids. We describe a method to compute the Helmholtz free energy of a crystalline solid by direct evaluation of the partition function. In the many-dimensional conformation space of all possible arrangements of N particles inside a periodic box, the energy landscape consists of localized islands corresponding to different solid phases. Calculating the partition function for a specific phase involves integrating over the corresponding island. Introducing a natural order parameter that quantifies the net displacement of particles from lattices sites, we write the partition function in terms of a one-dimensional integral along the order parameter, and evaluate this integral using umbrella sampling. We validate the method by computing free energies of both face-centered cubic (FCC) and hexagonal close-packed (HCP) hard sphere crystals with a precision of $10^{-5}k_BT$ per particle. In developing the numerical method, we find several scaling properties of crystalline solids in the thermodynamic limit. Using these scaling properties, we derive an explicit asymptotic formula for the free energy per particle in the thermodynamic limit. In addition, we describe several changes of coordinates that can be used to separate internal degrees of freedom from external, translational degrees of freedom. The second part of the dissertation focuses on engineering idealized physical devices that work as Maxwell's demon. We describe two autonomous mechanical devices that extract energy from a single heat bath and convert it into work, while writing information onto memory registers. Additionally, both devices can operate as Landauer's eraser, namely they can erase information from a memory register, while energy is dissipated into the heat bath. The phase diagrams and the efficiencies of the two models are solved and analyzed. These two models provide concrete physical illustrations of the thermodynamic consequences of information processing.

The 100th anniversary of the four-point probe technique: the role of probe geometries in isotropic and anisotropic systems

The electrical conductivity of solid-state matter is a fundamental physical property and can be precisely derived from the resistance measured via the four-point probe technique excluding contributions from parasitic contact resistances. Over time, this method has become an interdisciplinary characterization tool in materials science, semiconductor industries, geology, physics, etc, and is employed for both fundamental and application-driven research. However, the correct derivation of the conductivity is a demanding task which faces several difficulties, e.g. the homogeneity of the sample or the isotropy of the phases. In addition, these sample-specific characteristics are intimately related to technical constraints such as the probe geometry and size of the sample. In particular, the latter is of importance for nanostructures which can now be probed technically on very small length scales. On the occasion of the 100th anniversary of the four-point probe technique, introduced by Frank Wenner, in this review we revisit and discuss various correction factors which are mandatory for an accurate derivation of the resistivity from the measured resistance. Among others, sample thickness, dimensionality, anisotropy, and the relative size and geometry of the sample with respect to the contact assembly are considered. We are also able to derive the correction factors for 2D anisotropic systems on circular finite areas with variable probe spacings. All these aspects are illustrated by state-of-the-art experiments carried out using a four-tip STM/SEM system. We are aware that this review article can only cover some of the most important topics. Regarding further aspects, e.g. technical realizations, the influence of inhomogeneities or different transport regimes, etc, we refer to other review articles in this field.

Modelo gerador de questões no reforço da aprendizagem das radiações e conteúdos de física moderna no ensino secundário

Os avanços e a disseminação do uso das Tecnologias de Informação e Comunicação (TIC) descortinam novas perspetivas para a educação com suporte em ambientes digitais de aprendizagem usados via internet (Fiolhais & Trindade, 2003). A plataforma usada no Projeto Matemática Ensino (PmatE) da Universidade de Aveiro (UA) é uma das ferramentas informáticas que suporta esses ambientes através da avaliação baseada no Modelo Gerador de Questões (MGQ), possibilitando a obtenção da imagem do progresso feito pelos alunos (Vieira, Carvalho & Oliveira, 2004). Reconhecendo a importância didática desta ferramenta, já demonstrada noutras investigações (por exemplo, Carvalho, 2011; Pais de Aquino, 2013; Peixoto, 2009), o presente estudo tem como objetivo geral desenvolver material didático digital de Física, no contexto do programa moçambicano de Física da 12ª classe, para alunos e professores sobre radiações e conteúdos da Física Moderna. Pretendeu-se, ainda, propor estratégias de trabalho com recurso às TIC para a melhoria da qualidade das aprendizagens nesta disciplina. O estudo assentou nas três seguintes questões de investigação: (a) Como conceber instrumentos de avaliação das aprendizagens baseadas no modelo gerador de questões para o estudo das radiações e conteúdos da Física Moderna, no contexto do programa moçambicano de Física da 12ª classe? (b) Que potencialidades e constrangimentos apresentam esses instrumentos quando implementados com alunos e professores? (c) De que forma o conhecimento construído pode ser mobilizado para outros temas da Física e para o ensino das ciências em geral? O estudo seguiu uma metodologia de Estudos de Desenvolvimento, de natureza mista, que compreendeu as fases da Análise, Design, Desenvolvimento e Avaliação, seguindo como paradigma um estudo de cariz exploratório, com uma vertente de estudo de caso. Assim, na Análise, foi discutido o contexto da educação em Moçambique e a problemática da abordagem das radiações e conteúdos de Física Moderna no ensino secundário no quadro desafiante que se coloca atualmente à educação científica. No Design foram avaliadas as abordagens dasTIC no ensino e aprendizagem da Física e das ciências em geral e construída a árvore de objetivos nos conteúdos referidos na fase anterior. Na fase do Desenvolvimento foram construídos os instrumentos de recolha de dados, elaborados os protótipos de MGQ e sua posterior programação, validação e testagem em formato impresso no estudo exploratório. Na Avaliação, foi conduzido o estudo principal com a aplicação dos modelos no formato digital e feita sua avaliação, o que incluiu a administração de inquéritos por questionário a alunos e professores. Os resultados indicam que na conceção de MGQ, a definição dos objetivos de aprendizagem em termos comportamentais é fundamental na formulação de questões e na análise dos resultados da avaliação com o objetivo de reajustar as estratégias didáticas. Apontam também que a plataforma do PmatE que suporta os MGQ, embora possua constrangimentos devido a sua dependência da internet e limitações de ordem didática, contribui positivamente na aprendizagem e na identificação das dificuldades e principais erros dos alunos, por um lado. Por outro, estimula através da avaliação os processos de assimilação e acomodação do conhecimento. O estudo recomenda a necessidade de mudanças nas práticas de ensino e de aprendizagem para que seja possível a utilização de conteúdos digitais como complemento à abordagem didática de conteúdos.

Direct numerical simulation of statistically stationary and homogeneous shear turbulence and its relation to other shear flows

Statistically stationary and homogeneous shear turbulence (SS-HST) is investigated by means of a new direct numerical simulation code, spectral in the two horizontal directions and compact-finite-differences in the direction of the shear. No remeshing is used to impose the shear-periodic boundary condition. The influence of the geometry of the computational box is explored. Since HST has no characteristic outer length scale and tends to fill the computational domain, long-term simulations of HST are “minimal” in the sense of containing on average only a few large-scale structures. It is found that the main limit is the spanwise box width, Lz, which sets the length and velocity scales of the turbulence, and that the two other box dimensions should be sufficiently large (Lx ≳ 2Lz, Ly ≳ Lz) to prevent other directions to be constrained as well. It is also found that very long boxes, Lx ≳ 2Ly, couple with the passing period of the shear-periodic boundary condition, and develop strong unphysical linearized bursts. Within those limits, the flow shows interesting similarities and differences with other shear flows, and in particular with the logarithmic layer of wall-bounded turbulence. They are explored in some detail. They include a self-sustaining process for large-scale streaks and quasi-periodic bursting. The bursting time scale is approximately universal, ∼20S−1, and the availability of two different bursting systems allows the growth of the bursts to be related with some confidence to the shearing of initially isotropic turbulence. It is concluded that SS-HST, conducted within the proper computational parameters, is a very promising system to study shear turbulence in general.

Movement effects on the flow physics and nutrient delivery in engineered valvular tissues

Mechanical conditioning has been shown to promote tissue formation in a wide variety of tissue engineering efforts. However the underlying mechanisms by which external mechanical stimuli regulate cells and tissues are not known. This is particularly relevant in the area of heart valve tissue engineering (HVTE) owing to the intense hemodynamic environments that surround native valves. Some studies suggest that oscillatory shear stress (OSS) caused by steady flow and scaffold flexure play a critical role in engineered tissue formation derived from bone marrow derived stem cells (BMSCs). In addition, scaffold flexure may enhance nutrient (e.g. oxygen, glucose) transport. In this study, we computationally quantified the i) magnitude of fluid-induced shear stresses; ii) the extent of temporal fluid oscillations in the flow field using the oscillatory shear index (OSI) parameter, and iii) glucose and oxygen mass transport profiles. Noting that sample cyclic flexure induces a high degree of oscillatory shear stress (OSS), we incorporated moving boundary computational fluid dynamic simulations of samples housed within a bioreactor to consider the effects of: 1) no flow, no flexure (control group), 2) steady flow-alone, 3) cyclic flexure-alone and 4) combined steady flow and cyclic flexure environments. We also coupled a diffusion and convention mass transport equation to the simulated system. We found that the coexistence of both OSS and appreciable shear stress magnitudes, described by the newly introduced parameter OSI-:τ: explained the high levels of engineered collagen previously observed from combining cyclic flexure and steady flow states. On the other hand, each of these metrics on its own showed no association. This finding suggests that cyclic flexure and steady flow synergistically promote engineered heart valve tissue production via OSS, so long as the oscillations are accompanied by a critical magnitude of shear stress. In addition, our simulations showed that mass transport of glucose and oxygen is enhanced by sample movement at low sample porosities, but did not play a role in highly porous scaffolds. Preliminary in-house in vitro experiments showed that cell proliferation and phenotype is enhanced in OSI-:τ: environments.^

Topics in climate change risk

In this Thesis, we analyze how climate risk impacts economic players and its consequences on the financial markets. Essentially, literature unravels two main channels through which climate change poses risks to the status quo, namely physical and transitional risk, that we cover in three works. Firstly, the call for a global shift to a net-zero economy implicitly devalues assets that contribute to global warming that regulators are forcing to dismiss. On the other hand, abnormal changes in the temperatures as well as weather-related events challenge the environmental equilibrium and could directly affect operations as well as profitability. We start the analysis with the physical component, by presenting a statistical measure that generally represents shocks to the distribution of temperature anomalies. We oppose this statistic to classical physical measures and assess that it is the driver of the electricity consumption, in the weather derivatives market, and in the cross-section of equity returns. We find two transmission channels, namely investor attention, and firm operations. We then analyze the transition risk component, by associating a regulatory horizon characterization to fixed income valuation. We disentangle a risk driver for corporate bond overperformance that is tight to change in credit riskiness. After controlling a statistical learning algorithm to forecast excess returns, we include carbon emission metrics without clear evidence. Finally, we analyze the effects of change in carbon emission on a regulated market such as the EU ETS by selecting utility sector corporate bond and, after controlling for the possible risk factor, we document how a firm’s carbon profile differently affects the term structure of credit riskiness.

The “FRA wheel” as a teaching tool to elaborate on the identity aspects of physics and mathematics as disciplines in interdisciplinary contexts

This thesis project is framed in the research field of Physics Education and aims to contribute to the reflection on the importance of disciplinary identities in addressing interdisciplinarity through the lens of the Nature of Science (NOS). In particular, the study focuses on the module on the parabola and parabolic motion, which was designed within the EU project IDENTITIES. The project aims to design modules to innovate pre-service teacher education according to contemporary challenges, focusing on interdisciplinarity in curricular and STEM topics (especially between physics, mathematics and computer science). The modules are designed according to a model of disciplines and interdisciplinarity that the project IDENTITIES has been elaborating on two main theoretical frameworks: the Family Resemblance Approach (FRA), reconceptualized for the Nature of science (Erduran & Dagher, 2014), and the boundary crossing and boundary objects framework by Akkerman and Bakker (2011). The main aim of the thesis is to explore the impact of this interdisciplinary model in the specific case of the implementation of the parabola and parabolic motion module in a context of preservice teacher education. To reach this purpose, we have analyzed some data collected during the implementation in order to investigate, in particular, the role of the FRA as a learning tool to: a) elaborate on the concept of “discipline”, within the broader problem to define interdisciplinarity; b) compare the epistemic core of physics and mathematics; c) develop epistemic skills and interdisciplinary competences in student-teachers. The analysis of the data led us to recognize three different roles played by the FRA: FRA as epistemological activator, FRA as scaffolding for reasoning and navigating (inhabiting) the complexity, and FRA as lens to investigate the relationship between physics and mathematics in the historical case.

Mechanical Properties And Fracture Dynamics Of Silicene Membranes.

As graphene has become one of the most important materials, there is renewed interest in other similar structures. One example is silicene, the silicon analogue of graphene. It shares some of the remarkable graphene properties, such as the Dirac cone, but presents some distinct ones, such as a pronounced structural buckling. We have investigated, through density functional based tight-binding (DFTB), as well as reactive molecular dynamics (using ReaxFF), the mechanical properties of suspended single-layer silicene. We calculated the elastic constants, analyzed the fracture patterns and edge reconstructions. We also addressed the stress distributions, unbuckling mechanisms and the fracture dependence on the temperature. We analysed the differences due to distinct edge morphologies, namely zigzag and armchair.

Quantum Dots As Biophotonics Tools.

This chapter provides a short review of quantum dots (QDs) physics, applications, and perspectives. The main advantage of QDs over bulk semiconductors is the fact that the size became a control parameter to tailor the optical properties of new materials. Size changes the confinement energy which alters the optical properties of the material, such as absorption, refractive index, and emission bands. Therefore, by using QDs one can make several kinds of optical devices. One of these devices transforms electrons into photons to apply them as active optical components in illumination and displays. Other devices enable the transformation of photons into electrons to produce QDs solar cells or photodetectors. At the biomedical interface, the application of QDs, which is the most important aspect in this book, is based on fluorescence, which essentially transforms photons into photons of different wavelengths. This chapter introduces important parameters for QDs' biophotonic applications such as photostability, excitation and emission profiles, and quantum efficiency. We also present the perspectives for the use of QDs in fluorescence lifetime imaging (FLIM) and Förster resonance energy transfer (FRET), so useful in modern microscopy, and how to take advantage of the usually unwanted blinking effect to perform super-resolution microscopy.

Graphene Oxide: A Carrier For Pharmaceuticals And A Scaffold For Cell Interactions.

During the last ten years, graphene oxide has been explored in many applications due to its remarkable electroconductivity, thermal properties and mobility of charge carriers, among other properties. As discussed in this review, the literature suggests that a total characterization of graphene oxide must be conducted because oxidation debris (synthesis impurities) present in the graphene oxides could act as a graphene oxide surfactant, stabilizing aqueous dispersions. It is also important to note that the structure models of graphene oxide need to be revisited because of significant implications for its chemical composition and its direct covalent functionalization. Another aspect that is discussed is the need to consider graphene oxide surface chemistry. The hemolysis assay is recommended as a reliable test for the preliminary assessment of graphene oxide toxicity, biocompatibility and cell membrane interaction. More recently, graphene oxide has been extensively explored for drug delivery applications. An important increase in research efforts in this emerging field is clearly represented by the hundreds of related publications per year, including some reviews. Many studies have been performed to explore the graphene oxide properties that enable it to deliver more than one activity simultaneously and to combine multidrug systems with photothermal therapy, indicating that graphene oxide is an attractive tool to overcome hurdles in cancer therapies. Some strategic aspects of the application of these materials in cancer treatment are also discussed. In vitro studies have indicated that graphene oxide can also promote stem cell adhesion, growth and differentiation, and this review discusses the recent and pertinent findings regarding graphene oxide as a valuable nanomaterial for stem cell research in medicine. The protein corona is a key concept in nanomedicine and nanotoxicology because it provides a biomolecular identity for nanomaterials in a biological environment. Understanding protein corona-nanomaterial interactions and their influence on cellular responses is a challenging task at the nanobiointerface. New aspects and developments in this area are discussed.

Anthocyanin And Other Phenolic Compounds In Ceylon Gooseberry (dovyalis Hebecarpa) Fruits.

Ceylon gooseberry is a deep-purple exotic berry that is being produced in Brazil with great market potential. This work aimed to determine major phenolic compounds in this specie by HPLC-PDA-ESI/MS. Samples were collected in two different seasons. Pulp and skin were analyzed separately. Non-acylated rutinoside derivatives of delphinidin (∼60-63%) and cyanidin (∼17-21%) were major anthocyanins tentatively identified. All anthocyanins had higher concentration in skin than in pulp (64-82 and 646-534mg of cyaniding-3-glucoside equivalents/100g skin and pulp, respectively). Moreover, anthocyanin profile changed between sampling dates (p<0.05). Mainly for delphinidin-3-rutinoside which could be a result of season variation. In this specie, non-anthocyanin polyphenols represent less than 35% of total extracted polyphenols. The tentative identification proposed a flavonol and three ellagitannins as major compounds of the non-anthocyanin phenolics fraction. Finally, anthocyanin is the major phenolic class in this fruit and its composition and content are significantly affected by season.

Microsatellite Markers For Urochloa Humidicola (poaceae) And Their Transferability To Other Urochloa Species.

Urochloa humidicola is a warm-season grass commonly used as forage in the tropics and is recognized for its tolerance to seasonal flooding. This grass is an important forage species for the Cerrado and Amazon regions of Brazil. U. humidicola is a polyploid species with variable ploidy (6X-9X) and facultative apomixis with high phenotypic plasticity. However, this apomixis and ploidy, as well as the limited knowledge of the genetic basis of the germplasm collection, have constrained genetic breeding activities, yet microsatellite markers may enable a better understanding of the species' genetic composition. This study aimed to develop and characterize new polymorphic microsatellite molecular markers in U. humidicola and to evaluate their transferability to other Urochloa species. A set of microsatellite markers for U. humidicola was identified from two new enriched genomic DNA libraries: the first library was constructed from a single sexual genotype and the second from a pool of eight apomictic genotypes selected on the basis of previous results. Of the 114 loci developed, 72 primer pairs presented a good amplification product, and 64 were polymorphic among the 34 genotypes tested. The number of bands per simple sequence repeat (SSR) locus ranged from 1 to 29, with a mean of 9.6 bands per locus. The mean polymorphism information content (PIC) of all loci was 0.77, and the mean discrimination power (DP) was 0.87. STRUCTURE analysis revealed differences among U. humidicola accessions, hybrids, and other Urochloa accessions. The transferability of these microsatellites was evaluated in four species of the genus, U. brizantha, U. decumbens, U. ruziziensis, and U. dictyoneura, and the percentage of transferability ranged from 58.33% to 69.44% depending on the species. This work reports new polymorphic microsatellite markers for U. humidicola that can be used for breeding programs of this and other Urochloa species, including genetic linkage mapping, quantitative trait loci identification, and marker-assisted selection.

Ent-kaurane diterpenoids and other constituents from the stem of Xylopia laevigata (Annonaceae)

Phytochemical investigation of the hexane extract from the stem of Xylopia laevigata led to the isolation of the ent-kaurane diterpenoids, ent-kaur-16-en-19-oic acid, 4-epi-kaurenic acid, ent-16β-hydroxy-17-acetoxy-kauran-19-al, ent-3β-hydroxy-kaur-16-en-19-oic acid, and ent-16β,17-dihydroxy-kauran-19-oic acid, as well as spathulenol and a mixture of β-sitosterol, stigmasterol and campesterol. The identification of the compounds was performed on the basis of spectrometric methods including GC-MS, IR, and 1D and 2D NMR. Potent larvicidal activity against Aedes aegypti larvae with LC50 of 62.7 µg mL-1 was found for ent-3β-hydroxy-kaur-16-en-19-oic acid. This compound also showed significant antifungal activity against Candida glabrata and Candida dubliniensis with MIC values of 62.5 µg mL-1.