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Recent experimental studies indicate that polymeric structures with a well-adjusted balance of amphiphilic parts may translocate through self-assembled phospholipid bilayers and enhance the passive trans-membrane transport of smaller molecules. Using a coarse grained lattice Monte Carlo model with explicit solvent we investigate self-assembled lipid bilayers interacting with a linear polymer chain under variation of the hydrophobicity of the chain. Here, we focus on the relationship between the chain's hydrophobicity and its translocation behavior through the membrane as well as induced membrane perturbations. We show, that there is an adsorption transition of the polymer at the bilayer interface, where effectively the solvent phase and the tail phase of the bilayer are equally repulsive for the polymer. Close to this adsorption threshold of the polymer both the translocation probability of the polymer as well as the permeability of the membrane with respect to solvent are enhanced significantly. The frequency of polymer translocation events can be understood quantitatively assuming a simple diffusion along a one-dimensional free energy profile, which is controlled by the effective lipophilicity of the chain and the tail-packing in the bilayer's core. / Dieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG-geförderten) Allianz- bzw. Nationallizenz frei zugänglich.

Title: Mathematical analysis and computer simulations of deformation of nonlinear elastic bodies in the small strain range. Author: Vojtěch Kulvait Department: Mathematical Institute of Charles University Supervisor: prof. RNDr. Josef Málek, CSc., Dsc. Abstract: Implicit constitutive theory provides a suitable theoretical framework for elastic materials that exhibit a nonlinear relationship between strain and stress in the range of small strains. We study a class of power-law models, where the nonlinear dependence of strain on the deviatoric part of the stress tensor and its trace are mutually separated. We show that these power-law models are capable to describe the response of a wide variety of beta phase titanium alloys in the small strain range and that these models fit available experimental data exceedingly well. We also develop a mathematical theory regarding the well-posedness of boundary value problems for the considered class of power-law solids. In particular, we prove the existence of weak solutions for power law exponents in the range (1, ∞). Finally, we perform computer simulations for these problems in the anti-plane stress setting focusing on the V-notch type geometry. We study the dependence of solutions on the values of power law exponents and on the V-notch opening angle. We achieve...

The aim of this study was firstly to evaluate the impact of two interactive-engagement models of instruction, namely Whole Class Discussions (WCD) and Computer Simulations (CS) on first year physics student-teachers’ conceptual understanding of Newtonian mechanics, and on their epistemological beliefs about physics. The force concept inventory was used to evaluate the impact on conceptual understanding while the Epistemological Beliefs About Physical Science questionnaire was used to evaluate the impact on their epistemological beliefs. The findings suggest that interactive engagement models had a positive impact on students’ conceptual understanding of Newtonian mechanics, and on their epistemological beliefs about physics. The study also contributed WCD and CS activities that can be used or adapted with an aim of enhancing conceptual understanding in physics. The study did not show any direct relationship between students’ conceptual understanding of Newtonian mechanics and their epistemological beliefs about physics. Key words: Interactive-engagement, Whole Class Discussion, Computer Simulations, epistemological beliefs about physics. / Physics / M.Sc. (Physics Education)

L'IRM est généralement considérée comme une méthode d'imagerie extrêmement sûre. Cependant, en présence d'implants conducteurs, des risques pour la santé du patient existent, plus particulièrement en terme d'échauffement radio-fréquence (RF) des tissus en contact avec l'implant. Suivant les recommandations des fabricants et des autorités sanitaires, certains dispositifs implantés sont autorisés en environnement IRM, sous conditions strictes qui limitent la qualité des images ou rendent l'acquisition impossible. Le but de cette thèse était d'optimiser et de valider les méthodes pour l'évaluation de la sécurité IRM en présence d'implants. Augmenter la prévisibilité des échauffements qui risquent de se produire dans chaque cas précis devrait permettre un élargissement des applications possibles de l'IRM chez des patients porteurs d'implants actifs.Ce projet est basé sur trois approches :- Des mesures et développements de méthodes IRM sur des objet-tests. Des techniques pré-existantes de cartographie du champ RF ont été optimisées afin de couvrir l'ensemble de la gamme dynamique présente dans le cas de courants RF induits dans des conducteurs. Pour ce faire, la technique AMFI (“Actual Multiple Flip-Angle Imaging”) a été développée. Un travail d'optimisation a également été mené sur la thermométrie IRM rapide via la méthode PRFS (“Proton Resonance Frequency Shift”).- Le développement de simulations numériques visant à étudier les interactions électromagnétiques entre les implants et le résonateur RF, ainsi que leurs répercussions thermiques. Un modèle de résonateur RF a été construit et validé à la fois théoriquement et expérimentalement. Le réglage du résonateur a donné lieu au développement d'une méthode numérique originale permettant de déterminer rapidement et précisément les valeurs des capacités. L'évaluation des courants RF induits dans des implants filaires conducteurs, via l'utilisation des cartes de champ RF, a également été développée. Cette méthode de mesure des courants RF induits ouvre la possibilité d'évaluer la sécurité au niveau individuel par une acquisition à faible débit d'absorption spécifique, avant toute autre acquisition IRM, dans le cas d'un possible futur protocole incluant des patients.- La construction d'un modèle numérique simplifié d'une électrode de stimulation cérébrale, via l'utilisation de la théorie des lignes de transmission. Ce modèle rend les simulations RF abordables, et présente les mêmes propriétés électriques que l'électrode réelle. L'échauffement RF en présence d'une électrode DBS a ainsi pu être évalué numériquement par l'intermédiaire de simulations recouvrant la taille du résonateur RF corps-entier.L'ensemble des outils développés au cours de cette thèse permet finalement une amélioration des méthodes disponibles afin d'évaluer la sécurité RF en présence d'implants conducteurs. / MRI is generally considered to be an exceptionally safe imaging method. However, in the presence of electrically conducting implants health risks exist, particularly in terms of RF heating of the tissues in contact with the implant. Some implants are cleared by the manufacturers or regulatory agencies for MR imaging of patients, but only under strictly limited conditions which often degrade image quality and exclude many configurations. The goal of this thesis project was to optimize and validate the methods for the assessment of MR safety in the presence of active implants. Increasing the predictability of the risk of RF heating in individual subjects should allow MRI to find wider applications in patients implanted with active devices.This project is based on three distinct approaches:- Measurements and MR method developments performed on test objects. Existing B1-mapping techniques were optimized for the specific needs of high dynamic range encountered in the presence of induced RF currents in conductors, leading to the “Actual Multiple Flip-Angle Imaging” technique. Further work has been performed on the optimization of rapid “Proton Resonance Frequency Shift” MR thermography.- The development of numerical simulations of the electromagnetic interactions between the RF resonator and implants as well as their thermal impact. A numerical RF resonator model was built and validated it using both theoretical and experimental studies. The optimization of the resonator has led to the development of an original method to rapidly and precisely adjust the individual capacitor values to obtain a given targeted current distribution. Separately, the measurement of RF currents induced in conductive wires, via B1 mapping, was developed. This method to measure RF currents in a specific configuration opens the possibility to evaluate RF safety in individual subjects using a low-SAR prescan prior to other acquisitions, for use in hypothetical future protocols on patients.- The construction of a simplified numerical model of deep brain stimulation electrodes, using transmission line theory. This model renders RF simulations tractable, while exhibiting the same electrical behavior as the real implant, allowing evaluation of RF heating in simulations covering the size of a whole-body MR resonator.The set of tools developed improve upon the currently available methods for the evaluation of RF safety in the presence of conductive implants.

A basse température, c'est à dire dans le régime 1K, les verres présentent des propriétés remarquablement différentes de celles des cristaux de même composition. Par exemple, la dépendance en température de la capacité thermique est presque linéaire et celle de la conductivité thermique est approximativement quadratique (dans les cristaux, on trouve une dépendance cubique pour les deux propriétés).Beaucoup de ces observations peuvent être expliquée par le “Standard Tunneling Model” (STM), dont l’hypothèse de base est l'existence de potentiels locaux à double puits, ou “systèmes à deux niveaux” dans la surface d'énergie potentielle, où des excitations localisées (une particule ou plutôt un cluster de particules) subissent l'effet tunnel à travers la barrière. Récemment les systèmes de tunnels (TSs) ont attiré une attention considérable pour la fabrication de qubits pour les ordinateurs quantiques impliquant jonctions Josephson supraconductrices amorphes.Toutefois, malgré le succès du STM, de nombreuses caractéristiques du modèle sont encore peu claires, par example, la nature microscopique des TS reste inconnue. En outre, des effets magnétiques inattendus ont été découverts dans des verres multi-composants non-magnétiques, comme par exemple des variations non-monotones de la constante diélectrique et de la chaleur spécifique en présence de champs magnétiques faibles.Une explication possible de ces observations est donnée dans l’ “Extended Tunneling Model” (ETM) dans lequel on suppose la présence de régions mieux ordonnées, avec les TSs dans leur interstices, qui doivent être décrites par des potentiels à trois puits (TWPs), dans la structure à moyen distance des verres. En conséquence, les particules concernées par l’effet tunnel peuvent se coupler avec le champ magnétique sous l'effet Aharonov-Bohm.La présente thèse se compose de deux parties: Dans la première nous réalisons des calculs analytiques pour généraliser le modèle ETM au cas d'un potentiel de quatre puits tétraédriques dans un champ magnétique. Nos calculs montrent qu’en fait, le TWP peut être considéré comme le modèle de travail le plus simple pour décrire les verres réels. Nous dérivons également la contribution à l'aimantation des TWPs de notre modèle, et nous obtenons des ajustements qui sont en bon accord avec les données expérimentales. Nous montrons qu’en tenant compte une telle géométrie de tunneling nous obtenons un bon accord entre les concentrations d'impuretés extraites de l'aimantation et celles extraites à partir de mesures de la capacité thermique à basse température. Ceci est une autre preuve de la présence d'inhomogénéités structurales dans les verres à basse température.L'objectif de la deuxième partie est d'élucider la nature des TSs via des simulations numériques. Pour cela nous avons d'abord développé de nouveaux algorithmes pour étudier la géométrie des minima et les barrières d'un modèle simple bidimensionnel de surface d'énergie potentielle. Cette étude est le point de départ d'une nouvelle méthode, nommée "Effective Isopotential Method”, que nous introduisons pour effectuer une analyse locale et systématique de la surface d'énergie en proximité du fond des minima locaux.Nous testons ce méthode sur un cristal CFC Lennard-Jones, puis sur un mélange binaire Lennard-Jones du verre à basse température. Nous constatons que la forme géométrique du minimum local à basse température n’est pas régulière, mais caractérisée par des vallées internes. Dans le cas du cristal on observe la présence de six vallées symétriques associés à une particule donnée, tandis que dans le cas du verre on constate que la plupart des particules présentent deux vallées.Parmi elles, nous trouvons des géométries dont les caractéristiques sont en accord semi-quantitatif avec celles de modèles phénoménologiques décrivant les TSs. Nous avons maintenant une representation de la géométrie de ces TSs. / At low temperature, i.e. in the 1K regime, glasses show properties that are remarkably different from those of the corresponding crystalline counterparts, e.g., the heat capacity depends approximately linearly and the thermal conductivity almost quadratically on temperature (in crystals one finds a cubic dependence for both properties).Many of these observations can be rationalized by the so-called “Standard Tunneling Model” (STM) whose basic assumption is the existence of local double-well potentials, or two level systems, in the potential energy landscape, where localized excitations (a particle or rather a cluster of particles) undergo quantum tunneling through the barrier. In recent times the tunneling systems (TSs) have attracted considerable attention for the fabrication of coherent qubits for quantum computers involving amorphous superconducting Josephson junctions.However, despite the success of the STM, many features of the model are still unclear in that, e.g., the microscopic nature of the TSs remains unknown. In addition, unexpected magnetic effects have been discovered in non-magnetic multi-component glasses, like e.g. the non-monotonous changes of the dielectric constant and the specific heat in the presence of weak magnetic fields.A possible explanation of these observations is the so-called “Extended Tunneling Model” (ETM) in which one assumes the presence of better ordered regions, hosting TSs in the interstices, that have to be described by three-well potentials (TWPs), in the intermediate range structure of glasses; as a result the effective tunneling particles can couple to the magnetic field via the Aharonov-Bohm effect.This work consists of two parts: In the first one we carry out analytical calculations to generalize the ETM model to the case of a four-well tetrahedral trapping potential in a magnetic field. Our calculations show that in fact the TWP can be considered as the simplest working model to describe real glasses. We also derive the contribution to the magnetization from the TWPs of our model, and obtain fits that are in good agreement with the experimental data. We show that only taking into account such tunneling geometry we get a good agreement between the impurity concentrations extracted from the magnetization and those extracted from low-temperature heat capacity measurements. This is thus evidence for the presence of structural inhomogeneities in glasses at low temperature.The goal of the second part is to elucidate the nature of the TSs via computer simulations. For this we first develop new algorithms to study the geometry of the minima and barriers of a simple two-dimensional model of a potential energy surface. This study is the starting point for a novel method, the so-called “Effective Isopotential Method”, that we introduce to perform a local and systematic analysis of the energy landscape close to the bottom of the local minimum.We apply this method to a test case, a Lennard-Jones FCC crystal, and then to a binary mixture Lennard-Jones glass at low temperature. We find that the geometric shape of the IS at low temperature is not smooth but is characterized by internal valleys, i.e. points of the configuration space where the potential energy is lower than the immediate neighborhood. In the case of the crystal we observe the presence of six symmetric valleys associated with a given particle, while in the glass case we find that most of the particles show only two valleys. Amongst them we find the geometries with the right semi-quantitative features (in agreement with the phenomenological models) to be considered as TSs, so that we finally know how they look like in reality.

Made available in DSpace on 2014-12-17T14:08:48Z (GMT). No. of bitstreams: 1 DaviMSBL_DISSERT.pdf: 4742258 bytes, checksum: 95c358d84716a6d20ba53990ae56c3f3 (MD5) Previous issue date: 2011-09-02 / Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior / The world has many types of oil that have a range of values of density and viscosity, these are characteristics to identify whether an oil is light, heavy or even ultraheavy. The occurrence of heavy oil has increased significantly and pointing to a need for greater investment in the exploitation of deposits and therefore new methods to recover that oil. There are economic forecasts that by 2025, the heavy oil will be the main source of fossil energy in the world. One such method is the use of solvent vaporized VAPEX which is known as a recovery method which consists of two horizontal wells parallel to each other, with a gun and another producer, which uses as an injection solvent that is vaporized in order to reduce the viscosity of oil or bitumen, facilitating the flow to the producing well. This method was proposed by Dr. Roger Butler, in 1991. The importance of this study is to analyze how the influence some operational reservoir and parameters are important in the process VAPEX, such as accumulation of oil produced in the recovery factor in flow injection and production rate. Parameters such as flow injection, spacing between wells, type of solvent to be injected, vertical permeability and oil viscosity were addressed in this study. The results showed that the oil viscosity is the parameter that showed statistically significant influence, then the choice of Heptane solvent to be injected showed a greater recovery of oil compared to other solvents chosen, considering the spacing between the wells was shown that for a greater distance between the wells to produce more oil / Existem no mundo diversos tipos de ?leo que apresentam uma diversidade de valores de densidade e viscosidade, essas s?o caracter?sticas para identificar se um ?leo ? leve, pesado ou at? mesmo ultrapesado. A ocorr?ncia de ?leo pesado vem aumentando sensivelmente e apontando uma necessidade de maiores investimentos na explora??o de jazidas e consequentemente em novos m?todos de recupera??o desse ?leo. Existem previs?es econ?micas de que, para o ano 2025, o ?leo pesado seja a principal fonte de energia f?ssil no mundo. Um desses novos m?todos seria a utiliza??o de solvente vaporizado conhecido como VAPEX que ? um m?todo de recupera??o que consiste em dois po?os horizontais paralelos entre si, sendo um injetor e outro produtor, que utiliza como inje??o solvente vaporizado que tem com o prop?sito reduzir a viscosidade do ?leo ou betume, facilitando o escoamento at? o po?o produtor. Esse m?todo foi proposto por Dr. Roger Butler, em 1991. A import?ncia do presente estudo ? analisar como influenciam alguns par?metros operacionais e de reservat?rio, importantes no processo VAPEX, tais como o acumulo de ?leo produzido, no fator de recupera??o, na vaz?o de inje??o e na taxa de produ??o. Par?metros como vaz?o de inje??o, espa?amento entre os po?os, tipo do solvente a ser injetado, permeabilidade vertical e a viscosidade do ?leo foram abordados neste estudo. Os resultados mostraram que a viscosidade do ?leo foi o par?metro que mais mostrou influ?ncia significativa estatisticamente, em seguida a escolha do Heptano como solvente a ser injetado mostrou uma maior recupera??o de ?leo em rela??o aos demais solventes escolhidos. Considerando o espa?amento entre os po?os, foi mostrado que para uma maior dist?ncia entre os po?os h? uma maior produ??o de ?leo

Submitted by (ana.araujo@ufrpe.br) on 2016-06-01T16:43:16Z No. of bitstreams: 1 Cintia Maria Lopes Ferreira.pdf: 3870360 bytes, checksum: a5104bc0f1bab8950ee0485a7c45c453 (MD5) / Made available in DSpace on 2016-06-01T16:43:16Z (GMT). No. of bitstreams: 1 Cintia Maria Lopes Ferreira.pdf: 3870360 bytes, checksum: a5104bc0f1bab8950ee0485a7c45c453 (MD5) Previous issue date: 2012-08-24 / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES / The destruction of habitats is one of the most important factors leading to species extinction and loss of diversity, which is one of the most studied issues in biological and conservation in recent years. Since the human intervention on ecosystems is growing, resulting in fragmentation and loss of habitats, it is important to analyze the effects of these changes in spatial configuration have on ecological processes. In this work we aimed to study the dynamics of a model in which a predator and prey interact in a homogeneous environment with spatial structure when a proportion of the system is destroyed. We conducted this analysis using techniques from computer simulations as well as analytical tools. We obtained three different regimes depending on the values of model parameters in which there is coexistence of prey and predator, extinction of the predator with survival of prey and the extinction of prey leading to the extinction of the predator. We also studied the effects of destruction of a proportion of habitat on the system, and compared the results with those obtained for the case without fragmentation. We observed that increasing the number of destroyed sites leads to a reduction of the population of predators. We also observed that for a destruction of more than 15% of the sites, the regime of extinction of two species is no longer observed. / A destruição de habitats é um dos fatores mais relevantes que levam à extinção das espécies e perda da diversidade biológica e que é um dos assuntos de conservação mais estudados e debatidos nos últimos anos. Uma vez que a taxa de modificações humanas sobre os ecossistemas vem crescendo, resultando na fragmentação e perda de habitat, é importante analisar os efeitos que essas mudanças na configuração espacial têm nos processos ecológicos. Nesse trabalho tivemos como objetivo estudar a dinâmica de um modelo em que um predador e sua presa interagem em um ambiente homogêneo com estrutura espacial quando uma proporção do sistema é destruído. Realizamos essa análise através de técnicas de simulações computacionais e também ferramentas analíticas. Obtivemos três regimes diferentes dependentes dos valores dos parâmetros do modelo: coexistência de presa e predador, extinção do predador com sobrevivência da presa e extinção da presa levando a extinção do predador. Estudamos também os efeitos da destruição de uma proporção do habitat sobre o sistema, e comparamos os resultados com aqueles obtidos para o caso sem fragmentação. Observamos que o aumento na proporção de sítios destruídos leva a uma diminuição da população de predadores. Também observamos que para uma destruição de mais que 15% dos sítios, o regime de extinção das duas espécies não é mais observado.

Os conceitos presentes na Física Moderna e Contemporânea (FMC), como aqueles relacionados à estrutura da matéria, rompem com ideias do cotidiano e envolvem fenômenos e entidades que são parte de uma realidade tecnicamente construída e não podem ser percebidos de forma direta pelos sentidos humanos. Seu ensino requer meios representativos, e as simulações computacionais atendem a esta necessidade. Nesta pesquisa, tendo como marco teórico ideias relacionadas ao estudo dos modelos mentais e conceituais, ideias provenientes da epistemologia da ciência de Bachelard, e considerando algumas ideias presentes na teoria das situações didáticas de Brousseau, buscamos identificar obstáculos de aprendizagem que atuam no ensino de conceitos do tópico Estrutura da Matéria em que são utilizadas simulações computacionais. Tendo como pano de fundo um processo iterativo de desenho, implementação e redesenho de um curso sobre a estrutura da matéria e aceleradores de partículas, analisamos a emersão de possíveis obstáculos epistemológicos, e verificamos como obstáculos didático-pedagógicos facilitavam esta emersão. Como resultados, identificamos obstáculos epistemológicos e didático-pedagógicos de diferentes naturezas, entre os quais, alguns relacionados à percepção ingênua de fenômenos do cotidiano, alguns relacionados ao uso de metáforas e imagens, e outros relacionados a um raciocínio limitado e incongruente. Acreditamos que as análises e conclusões desta pesquisa contribuem para uma reflexão sobre o ensino de tópicos de Física Moderna e Contemporânea, e sobre o uso de simulações computacionais como ferramentas pedagógicas. / The concepts of Modern and Contemporary Physics (MCP), such as those related to the structure of matter, break with the everyday ideas and involve phenomena and entities that are part of a reality technically built that cannot be directly perceived by human senses. Its teaching requires representative media, and the computer simulations meet this need. In this research, having as theoretical framework ideas related to the study of mental and conceptual models, ideas from the epistemology of science of Bachelard, and considering some of the ideas present in the theory of didactic situations of Brousseau, we seek to identify learning obstacles who work in teaching concepts of the topic Structure of Matter in which computer simulations are used. Against the backdrop of an iterative process of design, implementing and redesign of a course on the structure of matter and particle accelerators, we analyze the possible emergence of epistemological obstacles, and check how didactic-pedagogical obstacles facilitated this emersion. As a result, we identified epistemological obstacles and didactic-pedagogical obstacles of different nature, including some related to the naive perception of everyday phenomena, some related to the use of metaphors and images, and other related to a limited reasoning and incongruous. We believe that the analysis and conclusions of this research contribute to a reflection on the teaching of Modern and Contemporary Physics topics, and on the use of computer simulations as educational tools.

Orientador: João Frederico da Costa Azevedo Meyer / Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Matemática, Estatística e Computação Científica / Made available in DSpace on 2018-08-21T04:55:31Z (GMT). No. of bitstreams: 1 CarmonaTabares_PauloCesar_D.pdf: 24565019 bytes, checksum: 8ebe9aed1d258a0712f49e9711f8d107 (MD5) Previous issue date: 2012 / Resumo: Neste trabalho, construímos um modelo matemático para avaliar as conjecturas existentes acerca do impacto que tem o material inorgânico particulado (sedimento) nas populações bentônicas predominantes na Enseada Potter. Na construção do modelo são utilizadas informações do fenômeno, proporcionadas pelas pesquisas permanentes na região de estudo. Como resultado, logramos comprovar mediante simulações numéricas, o efeito que produz o sedimento na distribuição e abundância das espécies do substrato marinho, constatando neste ecossistema particular as consequências do aquecimento global nessa parte da região antártica. A modelagem é feita com um sistema de equações diferenciais parciais não- lineares sobre um domínio bidimensional irregular (descritiva da região original), o qual é discretizado nas variáveis espaciais por elementos finitos de primeira ordem e na variável temporal pelo Método de Crank-Nicolson. A resolução do sistema não-linear resultante é aproximada através de um método preditor-corretor cuja solução aproximada é visualizada e valorada qualitativamente usando gráficos evolutivos obtidos por simulações em ambiente MATLAB / Abstract: In this work, we built a mathematical model to evaluate existing conjectures about the impact that inorganic particulate material (sediment) has upon predominating benthic populations in Potter Cove. For the mathematical model, phenomena information was that provided by permanent researches in the study area. As a result, by means of numerical simulations, we were able to confirm the effect of sediment over distribution and abundance for species of marine substrate, verifying in this particular ecosystem, the effects of global warming in this specific Antarctic region. Modeling is done with a system of nonlinear partial differential equations over an irregular two-dimensional domain (descriptive of the original region), which is discretized in the spatial variables by first order finite elements and in the time variable by Crank-Nicolson. The resolution of the resulting nonlinear system is approximated by a predictor-corrector method and the solution is displayed and qualitatively valorized using evolutive graphics, obtain in a MATLAB environment / Doutorado / Matematica Aplicada / Doutor em Matemática Aplicada