Modeling and analysis of thermoelectric energy conversion efficiency in nanostructures.

116 p.

DEVELOPMENT OF A 2-DIMENSIONAL FINITE VOLUME MODEL TO ASSESS HYDRODYNAMIC AND MICROBIAL CONTROLS ON DNAPL DISSOLUTION AND DETOXIFICATION

Tetrachloroethene (PCE) and trichloroethene (TCE) form dense non-aqueous phase liquids (DNAPLs), which are persistent groundwater contaminants. DNAPL dissolution can be "bioenhanced" via dissolved contaminant biodegradation at the DNAPL-water interface. This research hypothesized that: (1) competitive interactions between different dehalorespiring strains can significantly impact the bioenhancement effect, and extent of PCE dechlorination; and (2) hydrodynamics will affect the outcome of competition and the potential for bioenhancement and detoxification. A two-dimensional coupled flowtransport model was developed, with a DNAPL pool source and multiple microbial species. In the scenario presented, Dehalococcoides mccartyi 195 competes with Desulfuromonas michiganensis for the electron acceptors PCE and TCE. Simulations under biostimulation and low velocity (vx) conditions suggest that the bioenhancement with Dsm. michiganensis alone was modestly increased by Dhc. mccartyi 195. However, the presence of Dhc. mccartyi 195 enhanced the extent of PCE transformation. Hydrodynamic conditions impacted the results by changing the dominant population under low and high vx conditions.

EFFECTS OF BUBBLE-FACILITATED VOC TRANSPORT FROM LNAPL SMEAR ZONES ON VAPOR INTRUSION

Light non-aqueous phase liquid (LNAPL) sources can pose a significant threat to indoor air through vapour intrusion (VI). Most conceptual and numerical models of VI assume that the transport of volatile organic compounds (VOCs) is a diffusion-limited process. Recently, alternate conditions have been identified that could lead to faster transport, including the presence of preferential pathways and methanogenic gas production. In this study, an additional mechanism that could lead to faster transport was investigated: bubble-facilitated VOC transport from LNAPL smear zones. A laboratory investigation was preformed using pentane in one-dimensional laboratory columns and two-dimensional visualization experiments. Results of the column experiments showed that average VOC mass fluxes in the bubble-facilitated columns were over two orders of magnitude greater than in the diffusion-limited columns. In addition, the flux signal was intermittent, consistent with expectations of bubble-facilitated transport as bubbles expand, mobilize and are released to the vadose zone at various times during the test. The results from the visualization experiments showed gas fingers growing and mobilizing over time, which supports the findings of the column experiments. In conclusion, these results demonstrate the potential for bubble-facilitated VOC transport to affect mass transfer in LNAPL smear zones, and lead to increased indoor air concentrations by VI.

Procesos hopping a través del modelo difusional en materiales nanocristalinos usados para aplicaciones fotovoltaicas

Se presentan los modelos de hopping de rango variable (variable range hopping; VRH), vecinos cercanos (nearest neighbor hopping; NNH) y barreras de potencial presentes en las fronteras de grano; como mecanismos de transporte eléctrico predominantes en los materiales semiconductores para aplicaciones fotovoltaicas. Las medidas de conductividad a oscuras en función de temperatura fueron realizadas para región de bajas temperaturas entre 120 y 400 K con Si y compuestos Cu3BiS2 y Cu2ZnSnSe4. Siguiendo la teoría de percolación, se obtuvieron parámetros hopping y la densidad de estados cerca del nivel de Fermi, N(EF), para todas las muestras. A partir de los planteamientos dados por Mott para VRH, se presentó el modelo difusional, que permitió establecer la relación entre la conductividad y la densidad de estados de defecto o estados localizados en el gap del material. El análisis comparativo entre modelos, evidenció, que es posible obtener mejora hasta de un orden de magnitud en valores para cada uno de los parámetros hopping que caracterizan el material.

‘Crows’ vs. ‘Avatar’, or: 3D vs. total-dimensional immersion

3D film’s explicit new space depth arguably provides both an enhanced realistic quality to the image and a wealth of more acute visual and haptic sensations (a ‘montage of attractions’) to the increasingly involved spectator. But David Cronenberg’s related ironic remark that ‘cinema as such is from the outset a «special effect»’ should warn us against the geometrical naiveté of such assumptions, within a Cartesian ocularcentric tradition for long overcome by Merleau-Ponty’s embodiment of perception and Deleuze’s notion of the self-consistency of the artistic sensation and space. Indeed, ‘2D’ traditional cinema already provides the accomplished «fourth wall effect», enclosing the beholder behind his back within a space that no longer belongs to the screen (nor to ‘reality’) as such, and therefore is no longer ‘illusorily’ two-dimensional. This kind of totally absorbing, ‘dream-like’ space, metaphorical for both painting and cinema, is illustrated by the episode ‘Crows’ in Kurosawa’s Dreams. Such a space requires the actual effacement of the empirical status of spectator, screen and film as separate dimensions, and it is precisely the 3D caracteristic unfolding of merely frontal space layers (and film events) out of the screen towards us (and sometimes above the heads of the spectators before us) that reinstalls at the core of the film-viewing phenomenon a regressive struggle with reality and with different degrees of realism, originally overcome by film since the Lumière’s Arrival of a Train at Ciotat seminal demonstration. Through an analysis of crucial aspects in Avatar and the recent Cave of Forgotten Dreams, both dealing with historical and ontological deepening processes of ‘going inside’, we shall try to show how the formal and technically advanced component of those 3D-depth films impairs, on the contrary, their apparent conceptual purpose on the level of contents, and we will assume, drawing on Merleau-Ponty and Deleuze, that this technological mistake is due to a lack of recognition of the nature of perception and sensation in relation to space and human experience.

Analysis of slip distribution of large earthquakes oriented to tsunamigenesis characterisation

The present thesis focuses on the on-fault slip distribution of large earthquakes in the framework of tsunami hazard assessment and tsunami warning improvement. It is widely known that ruptures on seismic faults are strongly heterogeneous. In the case of tsunamigenic earthquakes, the slip heterogeneity strongly influences the spatial distribution of the largest tsunami effects along the nearest coastlines. Unfortunately, after an earthquake occurs, the so-called finite-fault models (FFM) describing the coseismic on-fault slip pattern becomes available over time scales that are incompatible with early tsunami warning purposes, especially in the near field. Our work aims to characterize the slip heterogeneity in a fast, but still suitable way. Using finite-fault models to build a starting dataset of seismic events, the characteristics of the fault planes are studied with respect to the magnitude. The patterns of the slip distribution on the rupture plane, analysed with a cluster identification algorithm, reveal a preferential single-asperity representation that can be approximated by a two-dimensional Gaussian slip distribution (2D GD). The goodness of the 2D GD model is compared to other distributions used in literature and its ability to represent the slip heterogeneity in the form of the main asperity is proven. The magnitude dependence of the 2D GD parameters is investigated and turns out to be of primary importance from an early warning perspective. The Gaussian model is applied to the 16 September 2015 Illapel, Chile, earthquake and used to compute early tsunami predictions that are satisfactorily compared with the available observations. The fast computation of the 2D GD and its suitability in representing the slip complexity of the seismic source make it a useful tool for the tsunami early warning assessments, especially for what concerns the near field.

Excitonic properties of transition metal oxide perovskites and workflow automatization of GW schemes

The Many-Body-Perturbation Theory approach is among the most successful theoretical frameworks for the study of excited state properties. It allows to describe the excitonic interactions, which play a fundamental role in the optical response of insulators and semiconductors. The first part of the thesis focuses on the study of the quasiparticle, optical and excitonic properties of \textit{bulk} Transition Metal Oxide (TMO) perovskites using a G$_0$W$_0$+Bethe Salpeter Equation (BSE) approach. A representative set of 14 compounds has been selected, including 3d, 4d and 5d perovskites. An approximation of the BSE scheme, based on an analytic diagonal expression for the inverse dielectric function, is used to compute the exciton binding energies and is carefully bench-marked against the standard BSE results. In 2019 an important breakthrough has been achieved with the synthesis of ultrathin SrTiO3 films down to the monolayer limit. This allows us to explore how the quasiparticle and optical properties of SrTiO3 evolve from the bulk to the two-dimensional limit. The electronic structure is computed with G0W0 approach: we prove that the inclusion of the off-diagonal self-energy terms is required to avoid non-physical band dispersions. The excitonic properties are investigated beyond the optical limit at finite momenta. Lastly a study of the under pressure optical response of the topological nodal line semimetal ZrSiS is presented, in conjunction with the experimental results from the group of Prof. Dr. Kuntscher of the Augsburg University. The second part of the thesis discusses the implementation of a workflow to automate G$_0$W$_0$ and BSE calculations with the VASP software. The workflow adopts a convergence scheme based on an explicit basis-extrapolation approach [J. Klimeš \textit{et al.}, Phys. Rev.B 90, 075125 (2014)] which allows to reduce the number of intermediate calculations required to reach convergence and to explicit estimate the error associated to the basis-set truncation.

A Putative Otu Domain-containing Protein 1 Deubiquitinating Enzyme Is Differentially Expressed In Thyroid Cancer And Identifies Less-aggressive Tumours.

This study aimed to identify novel biomarkers for thyroid carcinoma diagnosis and prognosis. We have constructed a human single-chain variable fragment (scFv) antibody library that was selected against tumour thyroid cells using the BRASIL method (biopanning and rapid analysis of selective interactive ligands) and phage display technology. One highly reactive clone, scFv-C1, with specific binding to papillary thyroid tumour proteins was confirmed by ELISA, which was further tested against a tissue microarray that comprised of 229 thyroid tissues, including: 110 carcinomas (38 papillary thyroid carcinomas (PTCs), 42 follicular carcinomas, 30 follicular variants of PTC), 18 normal thyroid tissues, 49 nodular goitres (NG) and 52 follicular adenomas. The scFv-C1 was able to distinguish carcinomas from benign lesions (P=0.0001) and reacted preferentially against T1 and T2 tumour stages (P=0.0108). We have further identified an OTU domain-containing protein 1, DUBA-7 deubiquitinating enzyme as the scFv-binding antigen using two-dimensional polyacrylamide gel electrophoresis and mass spectrometry. The strategy of screening and identifying a cell-surface-binding antibody against thyroid tissues was highly effective and resulted in a useful biomarker that recognises malignancy among thyroid nodules and may help identify lower-risk cases that can benefit from less-aggressive management.

Metal Ions Bound To The Human Milk Immunoglobulin A: Metalloproteomic Approach.

The presence of calcium, iron, and zinc bound to human milk secretory IgA (sIgA) was investigated. The sIgA components were first separated by two-dimensional polyacrylamide gel electrophoresis and then identified by electrospray ionization-tandem mass spectrometry (ESI MS MS). The metal ions were detected by flame atomic absorption spectrometry after acid mineralization of the spots. The results showed eight protein spots corresponding to the IgA heavy chain constant region. Another spot was identified as the transmembrane secretory component. Calcium was bound to both the transmembrane component and the heavy chain constant region, while zinc was bound to the heavy chain constant region and iron was not bound with the identified proteins. The association of a metal ion with a protein is important for a number of reasons, and therefore, the findings of the present study may lead to a better understanding of the mechanisms of action and of additional roles that sIgA and its components play in human milk.

The Geometric Curvature Of The Spine Of Runners During Maximal Incremental Effort Test.

This study sought to analyse the behaviour of the average spinal posture using a novel investigative procedure in a maximal incremental effort test performed on a treadmill. Spine motion was collected via stereo-photogrammetric analysis in thirteen amateur athletes. At each time percentage of the gait cycle, the reconstructed spine points were projected onto the sagittal and frontal planes of the trunk. On each plane, a polynomial was fitted to the data, and the two-dimensional geometric curvature along the longitudinal axis of the trunk was calculated to quantify the geometric shape of the spine. The average posture presented at the gait cycle defined the spine Neutral Curve. This method enabled the lateral deviations, lordosis, and kyphosis of the spine to be quantified noninvasively and in detail. The similarity between each two volunteers was a maximum of 19% on the sagittal plane and 13% on the frontal (p<0.01). The data collected in this study can be considered preliminary evidence that there are subject-specific characteristics in spinal curvatures during running. Changes induced by increases in speed were not sufficient for the Neutral Curve to lose its individual characteristics, instead behaving like a postural signature. The data showed the descriptive capability of a new method to analyse spinal postures during locomotion; however, additional studies, and with larger sample sizes, are necessary for extracting more general information from this novel methodology.

Efeito da temperatura e do teor de umidade na iniciação e desenvolvimento do rizoma de Kohleria eriantha (Benth.) Hanst. (Gesneriaceae)

Kohleria eriantha (Benth.) Hanst is a plant belonging to the family Gesneriaceae, with an underground organ, which is associated with vegetative reproduction. This organ is a rhizome, whose stem bears buds covered with modified leaves that store up starch. In small sections of this rhizome, containing six buds (1.5 to 2.0cm long), only one bud sprouted. The sprouted bud could be differentiated into two morphological pattern: aerial part or rhizome. Sprouting of the rhizome pattern occurred in sections kept on substrate with low water content (1mL of water), or lacking water, whereas sprouting of the aerial part pattern occurred in sections on substrate with high water content (12mL of water). Temperature at 20ºC also stimulated sprouting of the rhizome pattern, regardless of the water volume in the substrate. Sprouting of the rhizome pattern occurred still in sections on substrate to which polyethylene glycol 6000 (PEG) solution was added at the concentrations of 161.2, 235.2 and 340.0g/L, resulting in potentials of -3, -6 and -12 MPa, respectively. Sections kept on substrate with low water content (1 ml of water) showed a reduction in the dry matter content and high osmotic concentration in comparison with those on substrate with high water content. The results obtained revealed that forming of the rhizome pattern was influenced by water content and temperature. It is suggested that sprouting of the rhizome pattern was induced by the low water potential in the sections, when kept on substrate with low water content. Moreover, it was observed that the rhizome buds of Kohleria eriantha showed a high degree of plasticity.

Adaptações geometricas da coluna vertebral durante a marcha

Universidade Estadual de Campinas . Faculdade de Educação Física

Proposição de um método de análise de movimentos de jogadores de tênis de campo a partir de vídeos televisivos = : Proposition of a method for tennis players motion analysis on broadcast videos

Universidade Estadual de Campinas . Faculdade de Educação Física

An Eulerian Immersed Boundary Method for flow simulations over stationary and moving rigid bodies

The fluid flow over bodies with complex geometry has been the subject of research of many scientists and widely explored experimentally and numerically. The present study proposes an Eulerian Immersed Boundary Method for flows simulations over stationary or moving rigid bodies. The proposed method allows the use of Cartesians Meshes. Here, two-dimensional simulations of fluid flow over stationary and oscillating circular cylinders were used for verification and validation. Four different cases were explored: the flow over a stationary cylinder, the flow over a cylinder oscillating in the flow direction, the flow over a cylinder oscillating in the normal flow direction, and a cylinder with angular oscillation. The time integration was carried out by a classical 4th order Runge-Kutta scheme, with a time step of the same order of distance between two consecutive points in x direction. High-order compact finite difference schemes were used to calculate spatial derivatives. The drag and lift coefficients, the lock-in phenomenon and vorticity contour plots were used for the verification and validation of the proposed method. The extension of the current method allowing the study of a body with different geometry and three-dimensional simulations is straightforward. The results obtained show a good agreement with both numerical and experimental results, encouraging the use of the proposed method.

PDIA3, HSPA5 and viementin, proteins identified by 2-DE in the valvular tissue, are the target antigens of peripheral and heart infiltrating T cells from chronic rheumatic heart disease patients

Rheumatic fever (RF) is a post-infectious autoimmune disease due to sequel of group A streptococcus (GAS) pharyngitis. Rheumatic heart disease (RHD), the major manifestation of RF, is characterized by inflammation of heart valves and myocardium. Molecular mimicry between GAS antigens and host proteins has been shown at B and T cell level. However the identification of the autoantigens recognized by B and T cells within the inflammatory microenvironment of heart tissue in patients with RHD is still incompletely elucidated. In the present study, we used two-dimensional gel electrophoresis (2-DE) and mass spectrometry to identify valvular tissue proteins target of T cells from chronic RHD patients. We could identify three proteins recognized by heart infiltrating and peripheral T cells as protein disulfide isomerase ER-60 precursor (PDIA3), 78 kD glucose-regulated protein precursor (HSPA5) and vimentin, with coverage of 45%, 43 and 34%, respectively. These proteins were recognized in a proliferation assay by peripheral and heart infiltrating T cells from RHD patients suggesting that they may be involved in the autoimmune reactions that leads to valve damage. We also observed that several other proteins isolated by 2-DE but not identified by mass spectrometry were also recognized by T cells. The identified cardiac proteins are likely relevant antigens involved in T cell-mediated autoimmune responses in RF/RHD that may contribute to the development of RHD