Thesis (Ph.D.)--Hong Kong University of Science and Technology, 2005. / Includes bibliographical references (leaves 307-318). Also available in electronic version.

As is the case with many ocular neuropathies, primary open-angle glaucoma (POAG) leads to an irreversible damage to the visual field. Loss of visual field first occurs in the peripheral vision and slowly propagates towards the middle. Although there are differences in its rate of incidence, glaucoma is projected to be the leading cause of blindness, second only to cataract, affecting significant percentage of populations across different age, race/ethnic groups. A hallmark of POAG is the dysfunction of retinal ganglion cells (RGCs) which connect to the axons which, in turn, relay the visual information from the eye to the brain. Previous research has shown that axonal density in the optic nerve head (ONH) is greatly reduced due to chronically elevated intraocular pressure (IOP). IOP-lowering treatment has been shown to reduce the visual field loss, and continues to be the dominant treatment methodology for glaucoma. Previous research has shown that the biomechanics of the lamina cribrosa (LC) - a highly porous tissue through which the axons carrying the visual information exit the eye, is important in influencing the viability of the RGCs. In a normal eye, the LC is primarily made up of collagen of types I, III, and IV which encompass (specifically, arranged circularly) the axon shafts and the blood vessels (1). In addition to elevated IOP, changes in the material properties of ocular tissues in and around the ONH region, which include peripapillary sclera and LC, could affect its biomechanics, which could be a result of changing microstructure and morphology of these tissues, and may contribute to POAG. The current work is aimed at creating computational models to incorporate the complex nature of ocular tissues, and develop computational techniques to characterize the variation in the material properties of ocular tissues (which include the tissue moduli, fiber orientation, permeability etc.), and study the effects they have on the biomechanical response of the LC region.

Archean greenstone belts typically form narrow sheared basins separating bulbous tonalo-trondjhemo-granodioritic (TTG) batholiths. The role played by gravity in the development of such dome-and-keel structures is a key question in Archean tectonics. The Pukaskwa batholith - Hemlo shear zone (HSZ) is a representative example of the dome-and-keel structures that are common in Archean terrains. This region has received considerable attention because the HSZ hosts several major gold deposits that are currently being mined. Late dextral strike-slip kinematics of the HSZ are well recorded by abundant strain markers in greenstone rocks, whereas the quartzofeldspathic coarse-grained rocks of the Pukaskwa batholith bear no macroscopically visible fabric. The goal of this study is to understand the structural history of this greenstone belt-batholith system. The Pukaskwa batholith is a heterogeneous assemblage of TTG gneisses bounded by the Hemlo greenstone belt to the north. The density of the Pukaskwa batholith rocks (density = 2700 kg/m3) is on average less than that of the Hemlo greenstone rocks (density = 3000 kg/m3). Since Archean geotherms were considered higher than modern equivalents, the effective viscosity of the TTG rocks might have been sufficiently low to allow their diapiric ascent through denser greenstone rocks. Alternatively, the emplacement of the TTG batholith might have been driven primarily by transpressive tectonics. The anisotropy of magnetic susceptibility (AMS) provides valuable information on the internal fabric of the Pukaskwa batholith. This study provides the kinematic information needed to support either the diapiric or the transpressive tectonic model. AMS recorded east-west trending prolate and plano-linear fabrics across the northern section along the contact, suggesting that transpressional forces from the Hemlo shear zone affected the emplacement of the Pukaskwa batholith. Away from the contact, fabrics are generally flattened, indicative of doming through diapiric processes. Also, in order to fully evaluate the diapiric hypothesis, it is necessary to obtain reliable data on rock densities across the Pukaskwa batholith. The density of about 360 representative specimens from the Pukaskwa batholith has been measured and will constitute a valuable database for future gravimetric investigations by mining companies. The significant degree of correlation between high-field magnetic susceptibility and density in the Pukaskwa batholith should be taken into account in geophysical exploration in Archean terrains, only as a proxy for iron content.

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Orientador: Newton La Scala Júnior / Coorientador: Alan Rodrigo Panosso / Coorientador: Gener Tadeu Pereira / Banca: José Garcia Vivas Miranda / Banca: Zigomar Menezes de Souza / Resumo: A emissão de CO2 do solo (FCO2) é influenciada por processos físicos, químicos e biológicos que afetam a produção de CO2 no interior do solo e o seu transporte para a atmosfera, variando no tempo e no espaço em função das condições ambientais e do manejo agrícola da área. O objetivo deste estudo foi investigar a correlação existente entre os padrões de estrutura de variabilidade espacial e temporal de FCO2 e atributos do solo, em área de cana-de-açúcar sob sistema de manejo cana crua, por meio de dimensão fractal (DF), derivada a partir de variogramas isotrópicos e anisotrópicos em diferentes escalas espaciais. A área experimental constituiu-se de uma malha regular de 60 × 60 m contendo 141 pontos espaçados em distâncias mínimas que variaram de 0,5 a 10 m. A emissão de CO2, temperatura e umidade do solo foram avaliadas durante 7 dias, sendo determinados os atributos físico e químicos do solo em amostragem na profundidade de 0,0 a 0,1 m. A média de FCO2 variou de 1,26 a 1,77 μmol m-2 s-1 ao longo dos dias, com dependência temporal na média e longa escalas, em alcances superiores a 20 m. Apesar do comportamento isotrópico observado para FCO2, seus valores de DF, calculados para diferentes direções, evidenciaram maior variabilidade temporal na direção paralela à linha de plantio, indicando influência das práticas de manejo adotadas na área. A variabilidade espacial de FCO2 foi mais bem evidenciada na média (20 a 30 m) e longa (40 a 60 m) escalas, com sua estrutura de variabilidade, caracterizada pelo fractograma, correlacionando-se significativamente com a maioria dos atributos do solo e apresentando comportamento similar à observada para a temperatura do solo e volume total de poros. Além disso, os fractogramas permitiram observar o comportamento da dependência espacial e temporal de FCO2 e... (Resumo completo, clicar acesso eletrônico abaixo) / Abstract: Soil CO2 emission (FCO2) is influenced by physical, chemical and biological factors that affect the production of CO2 in the soil and its transport to the atmosphere, varying in time and space as a function of environmental conditions and agricultural management. The aim of this study was to investigate the correlation between spatial and temporal variability patterns of FCO2 and soil properties in sugarcane area under green management by using fractal dimension (DF), derived from isotropic and anisotropic variogram at different spatial scales. The experimental area consisted of a regular grid of 60 × 60 m containing 141 points spaced at minimum distances ranging from 0.5 to 10 m. Soil CO2 emission, soil temperature and soil moisture were evaluated over a period of 7 days, and soil physical and chemical properties were determined by sampling at a depth of 0.0 to 0.1 m. The average of FCO2 ranged from 1.26 to 1.77 mol m-2 s-1 throughout the days, with temporal dependence in the medium and large scales, at ranges of more than 20 m. Despite the isotropic behavior observed for FCO2, their DF values, calculated for different directions, showed greater temporal variability in the direction parallel to the row, indicating the influence of area management. Spatial variability of FCO2 was better evidenced in the medium (20 to 30 m) and long (40 to 60 m) scales, with its variability structure, characterized by fractogram, significantly correlated with most soil properties and similar behaving to that observed for the soil temperature and total pore volume. In addition, fractograms allowed to observe the behavior of the spatial and temporal dependence... (Complete abstract click electronic access below) / Mestre

abstract: There has been a surge in two-dimensional (2D) materials field since the discovery of graphene in 2004. Recently, a new class of layered atomically thin materials that exhibit in-plane structural anisotropy, such as black phosphorous, transition metal trichalcogenides and rhenium dichalcogenides (ReS2), have attracted great attention. The reduced symmetry in these novel 2D materials gives rise to highly anisotropic physical properties that enable unique applications in next-gen electronics and optoelectronics. For example, higher carrier mobility along one preferential crystal direction for anisotropic field effect transistors and anisotropic photon absorption for polarization-sensitive photodetectors. This dissertation endeavors to address two key challenges towards practical application of anisotropic materials. One is the scalable production of high quality 2D anisotropic thin films, and the other is the controllability over anisotropy present in synthesized crystals. The investigation is focused primarily on rhenium disulfide because of its chemical similarity to conventional 2D transition metal dichalcogenides and yet anisotropic nature. Carefully designed vapor phase deposition has been demonstrated effective for batch synthesis of high quality ReS2 monolayer. Heteroepitaxial growth proves to be a feasible route for controlling anisotropic directions. Scanning/transmission electron microscopy and angle-resolved Raman spectroscopy have been extensively applied to reveal the structure-property relationship in synthesized 2D anisotropic layers and their heterostructures. / Dissertation/Thesis / Doctoral Dissertation Materials Science and Engineering 2018

Propriedades estruturais de membranas modelo, tais como as vesículas lipídicas, podem ser investigadas através da adição de sondas fluorescentes. Após sua incorporação aos sistemas biomoleculares, as moléculas fluorescentes são excitadas por luz linearmente polarizada e a emissão de fluorescência é despolarizada, devido à difusão translacional e também à difusão rotacional do fluoróforo, durante o tempo de vida do estado excitado. O monitoramento da luz emitida é feito através da técnica de fluorescência resolvida no tempo, em que são acompanhadas, por um lado, a intensidade da luz emitida, que fornece o tempo de decaimento da fluorescência, dependente do meio, e, por outro, o decaimento da anisotropia nas componentes da luz emitida, cujos tempos de correlação rotacional informam sobre a fluidez do meio. Uma molécula muito usada como sonda fluorescente é o DPH. Este fluoróforo, bastante hidrofóbico, possui simetria molecular uniaxial, e seus momentos de transição de absorção e emissão são colineares. Um dos usos desta sonda é no acompanhamentos da fluidez da bicamada lipídica ao longo da transição de fase das cadeias. A interpretação de dados experimentais requer modelos para a localização das moléculas fluorescentes, bem como para as possíveis restrições a seu movimento. Neste estudo, apresentamos três modelos para a difusão de moléculas fluorescentes uniaxiais, como o DPH, sugeridos em diversos artigos da literatura. O primeiro modelo consiste de um dipolo com rotação livre aleatória em solução homogênea, e serve como base para os modelos de difusão em meios anisotrópicos. No segundo modelo, consideramos rotações aleatórias dos dipolos reemissores no interior de cones distribuídos com seus eixos perpendiculares à vesícula esférica, geometria que pode refletir o movimento da sonda com eixo em media paralelo às cadeias lipídicas, restrito por elas. No terceiro modelo, o dipolo rotacional no plano da bicamada de geometria esférica, movimento que poderia ocorrer entre as monocamadas que constituem a bicamada. Para cada um dos modelos propostos analisamos a difusão rotacional da sonda através de dois métodos: (i) resolvemos a equação de difusão, para uma única molécula, levando em conta as condições de contorno impostas pelos modelos e determinamos a probabilidade da molécula ser encontrada com uma dada configuração em um tempo t. considerando a distribuição de moléculas na geometria proposta, obtemos a expressão analítica para a anisotropia de fluorescência. No caso da geometria do cone, a solução é obtida numericamente; (ii) realizamos simulações numéricas do passeio aleatório rotacional restrito, nas geometrias correspondentes, método muito útil no caso de geometrias de baixa simetria ou de composição de geometrias. Realizamos um estudo exploratório dos dados experimentais para DPH em membrana modelo, à luz dos resultados para os dois modelos propostos para este meio anisotrópico. / Structural properties of model membranes, such as lipid vesicles, may be investigated through the addition of fluorescent probes. After incorporation into the biomolecular system, the fluorescent molecules are excited with linearly polarized light and the fluorescence emission is depolarized due to translational as well as rotational diffusion during the life-time of the excited state. The monitoring of emitted light emitted informs on fluorescence decay times, and the decay of the components of the emitted light yield rotational correlation times which inform on the fluidity of the medium. The fluorescent molecule DPH, of uniaxial symmetry, is rather hydrophobic and has collinear transition and emission moments. It has been used frequently as a probe for the monitoring of the fluidity of the lipid bilayer along the phase transition of the chains. The interpretation of experimental data requires models for localization of fluorescent molecules as well as for possible restrictions on their movement. In this study, we develop calculations for three models for uniaxial diffusion of fluorescent molecules, such as DPH, suggested in several articles in the literature. The first model consists of a free randomly rotating dipole in a homogeneous solution, and serves as the basis for the study of the diffusion of models in anisotropic media. In the second model, we consider random rotations of emitting dipoles distributed within cones with their axes perpendicular to the vesicle spherical geometry: this could mimic the movement of the probe axis parallel to an average lipid chain. In the third model, the dipole rotates in the plane of the bilayer spherical geometry, within a movement that might occur between the monolayers forming the bilayer. For each of the models proposed, two methods are used by us in order to analyse the rotational diffusion: (1) solution of the corresponding rotational diffusion equation for a single molecule, taking into account the boundary conditions imposed by the models, for the probability of the fluorescent molecule to be found with a given configuration at time t. considering the distribution of molecules in the geometry proposed, we obtain the analytical expression for the fluorescence anisotropy, except for the cone geometry, for which the solution is obtained numerically; (11) numerical simulations of a rotational random walk restricted in geometries corresponding method very useful in case of low-symmetry geometries or geometries of composition. In this study, we have reproduced existing calculations, in some cases, extended calculations developed previously by other authors, in others, or, still, developed new calculations. As an application of our methodology for analysis of diffusional rotations, we have conducted an exploratory study of the experimental data for DPH in lipid bilayers, in the light of the results for the two models proposed for anisotropic media.

As moléculas AHBA (2-Amino-N-hexadecil-benzamida) e DPH (1,6-Difenil-1,3,5- hexatrieno) são sondas fluorescentes com características particulares, comumente utilizadas para monitorar diferentes regiões das bicamadas lipídicas, no entanto, pouco se sabe sobre a mobilidade e dinâmica destas sondas em membranas e quais os principais fatores que influenciam as suas interações com solventes polares e apolares. Esta tese teve por objetivo estudar essas sondas em diferentes ambientes, para ampliar o entendimento de suas estruturas, mobilidade e dinâmicas rotacionais em diferentes solventes e em bicamadas lipídicas. Utilizou-se a técnica de Dinâmica Molecular (DM) para obter as trajetórias das sondas em caixas com diferentes proporções de água e 1,4-dioxano e também nas membranas de POPC (1-palmitoil-2-oleoil-sn-glicerol-3-fosfocolina) e DMPC (1,2-dimiristoil-sn-glicerol-3-fosfocolina). Com as trajetórias geradas, foram analisadas a estrutura, a solvatação e a dinâmica rotacional das sondas em misturas de solventes e membranas modelo. Para as DM em solventes, os resultados indicaram um comportamento atípico das duas moléculas, com a diminuição da interação com a água a medida que diminuía-se a proporção de 1,4-dioxano na caixa. Em membranas, a localização e mobilidade da sonda AHBA apresentaram comportamento semelhante em POPC e DMPC, com os tempos obtidos a partir da curva de autocorrelação rotacional do seu dipolo comparáveis aos medidos pelo experimento de anisotropia de fluorescência resolvida no tempo. Já para o DPH, os resultados em POPC indicaram que a sonda alinha-se paralelamente à superfície da membrana e apresenta muito mais liberdade para se movimentar quando comparada às aos resultados de DM em DMPC, onde a sonda se alinhou paralelamente às caudas dos fosfolipídios e teve uma restrição bem maior para seus movimentos. Os tempos de correlação rotacional do seu dipolo em POPC apresentaram boa concordância com os obtidos experimentalmente. Em contrapartida, os resultados em DMPC mostraram que é preciso mais tempo de DM para comparação entre a correlação rotacional teórica e a experimental, por ser um sistema mais compactado. De qualquer forma, os resultados indicam que a DM é uma técnica promissora para modelagem da dinâmica rotacional de moléculas em membranas. / AHBA (2-Amino-N-hexadecyl benzamide) and DPH (1,6-diphenyl-1,3,5-hexatriene) molecules are fluorescent probes with particular characteristics commonly used to monitor different regions of the lipid bilayers, however, little is known about the mobility and dynamics of these probes in membranes and the main factors that influence their interactions with polar and non-polar solvents. This thesis aimed to study these probes in different environments, to extend the understanding of their structures, mobility and rotational dynamics in different solvents and in lipid bilayers. It was used the Molecular Dynamic (MD) technique to obtain the trajectories of the probes in boxes with different proportions of water and 1,4-dioxane, and also in membranes of POPC (1-palmitoyl-2- oleoy l-sn-glycerol-3 -phosphocholine) and DMPC (1,2-dimyristoyl-sn-glycerol-3-phosphocholine). With the trajectories generated, the structure, solvation and rotational dynamics of the probes were analyzed in solvent mixtures and model membranes. For simulations in solvents, the results indicate an atypical behavior of the two molecules with the decrease of the interaction with water, when decreased the proportion of 1,4-dioxane in the box. In membranes, the location and mobility of AHBA showed similar behavior for on DMPC and POPC, with the decay times obtained from the dipole rotational autocorrelation curve comparable to experimental time-resolved fluorescence anisotropy data. For the DPH in POPC, the results indicated that the probe is aligned parallel to the membrane surface and is much more free to move when compared to simulations in DMPC, where the probe is aligned parallel to the tails of the phospholipids, and had a greater restriction for their movement. The rotational correlation times of their dipole in POPC showed good agreement with those obtained experimentally. On the other hand, the results in DMPC, showed that it needs more time of simulation for comparison between the theoretical and experimental rotational correlation, because it a more compressed system. In any way, the results indicate that MD is a promising technique for modeling the rotational dynamics of molecules in membranes.

Este trabalho tem por objetivo demonstrar a viabilidade do emprego da teoria de interação de substâncias no contínuo para a análise de compostos multifásicos, sendo possível considerar-se substâncias anisótropas através de sua representação via uma formulação isótropa equivalente. No campo teórico, referente à anisotropia via formulação isótropa equivalente, deduzem-se tensores de mapeamento de tensões e deformações para o espaço fictício na configuração deformada, adequados às análises com grandes deformações. Os modelos de materiais compostos e de anisotropia propostos, foram implementados no âmbito de um código de cálculo para análise dinâmica explícita com grandes deformações. Entre as aplicações do programa destacam-se o estudo de problemas de conformação de lâminas metálicas e de compostos multifásicos e a possibilidade de analisar compostos de matriz frágil reforçada por fibras curtas, considerando-se uma função simples de dano elasto-plástico. Os exemplos executados mostram boa concordância dos resultados obtidos neste trabalho com aqueles obtidos por outros autores e com alguns resultados experimentais existentes. / The aim of this work is to valuate the performance of the theory of interacting substances in the continuum (role of mixtures) applied to composites including anisotropic substances which are modeled by an isotropic equivalent formulation. In the theoretical field, with respect to the anisotropy consideration by an equivalent isotropic formulation on the deformed configuration, convenient mapping tensors for stresses and strains in the fictitious space are deduced and applied to large deformation problems. The proposed models of anisotropy and composites were implemented in an explicit code for dynamic analysis with large deformations. The code is applied to the solution of sheet metal forming processes and multiphase composites including an analysis of a brittle matrix composite reinforced by short fibers by a simple elastoplastic damage model. The numerical results of the chosen examples are in good agreement with those suggested in some references or with some reported experiments.