Cardiac magnetic resonance (CMR) imaging is the gold standard imaging technique for assessment of ventricular dimensions and function. CMR also allows assessment of ventricular deformation but this requires additional imaging sequences and time consuming post processing which has limited its widespread use. A novel CMR analysis software package, ‘feature tracking’ (Tom Tec, Germany) can measure ventricular deformation directly from cine CMR images. This thesis seeks to further our understanding of the feasibility of feature tracking to assess myocardial deformation and volumetric measures. Chapter 3 validates normal ranges for deformation parameters and compares values against traditional tagging measures. The work identifies global circumferential strain measures as being the most reproducible. In chapters 4 and 5, feature tracking values for left and right ventricular strain are compared with echocardiography derived speckle tracking indices of deformation. For left ventricular (LV) parameters, circumferential and longitudinal strain are most consistent and for the right ventricular (RV) measures, assessment of free wall strain using feature tracking shows promise and with modifications in algorithms is likely to further improve in the future. Chapter 6 assesses the ability of feature tracking to measure diastolic function. The results show that radial diastolic velocities and longitudinal diastolic strain rates can predict diastolic dysfunction (as diagnosed by echocardiography) with acceptable levels of sensitivity and specificity, particularly when used in combination. 11 The use of feature tracking to provide automated measures of ventricular volumes, mass and ejection fraction is assessed in chapter 7. Feature tracking in this context shows acceptable correlation but poor absolute agreement with manual contouring and further adjustments to algorithms is necessary to improve its accuracy. This work offers insights into the use of feature tracking for the assessment of ventricular deformation parameters. It is a technique with advantages over CMR tagging methods and given the speed of post processing has the potential to become the CMR preferred assessment for strain quantification in the future.

Estratificar o risco de morte súbita é um grande desafio no manejo da cardiomiopatia hipertrófica (CMH). Os fatores de risco existentes atualmente apresentam baixo valor preditivo positivo e a estratégia para prevenção primária de morte súbita, que é o implante do cardiodesfibrilador implantável (CDI), baseia-se nesses fatores. Estudos que validem novos marcadores de risco são necessários, objetivando identificar pacientes com maior risco de morte súbita. A avaliação da deformação miocárdica (strain) por meio do Speckle Tracking na ecocardiografia bidimensional determina a função regional e global do ventrículo esquerdo, e, ainda, pode se correlacionar à fibrose miocárdica. Objetivo: Avaliar, em portadores de CMH e CDI, se a deformação miocárdica avaliada pelo Speckle Tracking, correlaciona-se com a ocorrência de taquiarritmias ventriculares registradas no monitor de eventos do CDI. Métodos: Foram incluídos 49 pacientes (43,5±15,8 anos; 59% mulheres) portadores de CMH e CDI acompanhados nos ambulatórios de Eletrofisiologia e Miocardiopatias do Instituto Dante Pazzanese de Cardiologia. Todos os pacientes foram submetidos à avaliação ecocardiográfica convencional padrão e análise do strain miocárdico pelo Speckle Tracking bidimensional. Foram divididos em dois grupos: grupo A, composto por aqueles que receberam terapia apropriada pelo CDI ou tiveram apenas a documentação de taquicardia ventricular não sustentada pelo CDI; e grupo B, composto por pacientes sem documentação de arritmias ventriculares no monitor de eventos. As variáveis contínuas foram comparadas utilizando-se testes t de Student pareado ou Mann-Whitney; para as categóricas o teste do x2 ou testes exatos de Fisher. Para análise dos dados, utilizou-se o programa SPSS. Valores de p < 0,05 foram considerados estatisticamente significativos. Resultados: Em 93,9% da população, a indicação do CDI foi por prevenção primária. Quinze pacientes (30,6%) compuseram o grupo A, 10 pacientes, por apresentarem taquicardia ventricular não sustentada (TVNS) e 5 por taquicardia ventricular sustentada (TVS). Os parâmetros ecocardiográficos convencionais não foram diferentes entre os grupos, com exceção do diâmetro da raiz aórtica, maior no grupo A (33,6 ± 4,4 e 29,4 ± 3,5, p = 0,001). Os valores do strain bidimensional longitudinal global, circunferencial global e radial global estavam reduzidos na população, porém não foram estatisticamente diferentes entre os grupos A e B. Pacientes do grupo A tiveram redução significante do strain circunferencial médio ao nível da valva mitral (SC médio VM) e do strain circunferencial no segmento ântero-septal ao nível da valva mitral (SC ântero-septal VM), em relação aos pacientes do grupo B (-12,3 ± 3,2 e -16 ± 3,9, p = 0,041 e -13,6 ± 6,6 e -18,7 ± 7,2, p = 0,039, respectivamente). O SC médio VM >= -14,2% apresentou 84,6% de sensibilidade e 70% de especificidade para predizer a ocorrência de taquicardias ventriculares em portadores de CMH com uma área sob a curva de 0,76 e nível de significância de 0,005; e O SC ântero-septal VM >= -17,9% apresentou 77% de sensibilidade e 60% de especificidade para predizer a ocorrência de taquicardias ventriculares em portadores de CMH com uma área sob a curva de 0,68 e nível de significância de 0,044. Conclusões: A presença de SC médio VM > -14,2% e SC ântero-septal VM > -17,9% correlacionaram-se com a presença de arritmias ventriculares malignas. Houve correlação positiva entre a presença de arritmias ventriculares malignas e o diâmetro da raiz da aorta. / Risk stratification for sudden cardiac death is still a challenging in the management of hypertrophic cardiomyopathy (HCM). The existing risk factors present low positive predictive value, and the strategy for primary prevention of sudden cardiac death, that is the implantable cardioverter-defibrillation (ICD), is based on these factors. Studies to validate new risk markers are necessaries to identify patients with higher sudden cardiac death risk. The evaluation of myocardial deformation (strain) through Speckle Tracking in two-dimensional echocardiography determines the regional and global function of the left ventricle, and still correlate with myocardial fibrosis. Objective: To evaluate, in patients with HCM and ICD, if the myocardial deformation evaluated through the Speckle Tracking correlates with the occurrence of ventricular tachyarrhythmias recorded in the monitor of implantable cardioverter-defribillation events. Methods: Forty-nine patients (mean age, 43,5 ± 15,8; 59% women) with hypertrophic cardiomyopathy and implantable cardioverter-defibrillation followed in Eletrophysiology and Cardiomyopathies Divisions at Dante Pazzanese Institute of Cardiology were included in the study. All patients underwent standard conventional echocardiographic evaluation and analysis of myocardial strain through two-dimensional Speckle Tracking. Patients were divided in two groups: group A, composed of those who received appropriate therapy by the ICD or had only the documentation of ventricular tachycardia not sustained by the ICD; group B, composed of patients without documented ventricular arrhythmias in the event monitor. Continuous variables were compared using paired t-Student test or Mann-Whitney. Categorical variables were analyzed using chi-square test or Fisher exact test. For data analysis, the SPSS program was used. P values < 0.05 were considered statistically significant. Results: Forty-nine patients (mean age, 43,5 ± 15,8; 59% women) were evaluated. 93.9% in the ICD was for Primary Prevention. Fifteen patients comprised the group A, ten patients for presenting Nonsustained Ventricular Tachycardia (NSVT) and five for Sustained Ventricular Tachycardia (SVT). Conventional echocardiographic parameters were not different between the groups, except for the aortic root diameter, higher in group A (33,6 ± 4,4 and 29,4 ± 3,5; p= 0,001). The values of global longitudinal, global circumferential and global radial two-dimensional strain were reduced in the population, but not statistically significant between groups A and B. Patients in group A had a significant reduction of the mean circumferential strain at the level of the mitral valve (mean SC MV) and the circumferential strain at the anteroseptal segment at the level of the mitral valve (anteroseptal MV SC), compared to the patients in group B (-12.3 ± 3.2 and -16 ± 3.9, p = 0.041 and -13.6 ± 6.6 and -18.7 ± 7.2, p = 0.039, respectively). The mean MV SC >= -14.2% presented 84.6% sensitivity and 70% specificity to predict the occurrence of ventricular tachycardias in patients with HCM with an area under the curve of 0.76 and a level of significance of 0.005 and Anteroposterior MV >= -17.9% presented 77% sensitivity and 60% specificity to predict the occurrence of ventricular tachycardias in patients with HCM with an area under the curve of 0.68 and a level of significance of 0.044. Conclusions: The presence of mean circumferential strain at the level of the mitral valve > -14,2% and anteroseptal circumferential strain at the level of the mitral valve > -17,9% correlated with the presence of malignant ventricular arrhythmias. There was a positive correlation between the presence of malignant ventricular arrhythmias and the aortic root diameter.

Introdução: A disfunção atrial esquerda está associada a pior prognóstico em diversas situações clínicas. O método de strain bidimensional do átrio esquerdo permite avaliar de forma direta todas as fases da função atrial. Pouco se conhece sobre o comportamento das fases da função atrial esquerda em pacientes com síndrome coronariana aguda. O objetivo desse estudo foi correlacionar as funções de reservatório, conduto e contração do átrio esquerdo com desfechos adversos cardiovasculares em pacientes com síndrome coronariana aguda sem supradesnivelamento do segmento ST. Método: Esse estudo recrutou prospectivamente 109 pacientes com diagnóstico de infarto agudo do miocárdio sem elevação do segmento ST e de angina instável de risco moderado ou alto pelo escore GRACE para realização de ecocardiograma nas primeiras 72 horas. A função atrial foi avaliada por parâmetros ecocardiográficos convencionais e pelo strain bidimensional obtido pela média das janelas apicais 2 e 4 câmaras. O desfecho primário foi avaliado em até um ano de seguimento e foi composto pelos seguintes eventos adversos: óbito, insuficiência cardíaca nova, nova internação por síndrome coronariana aguda ou por insuficiência cardíaca, angina estável com necessidade de nova intervenção coronariana, arritmia (fibrilação atrial ou taquicardia ventricular) e acidente vascular cerebral. Os desfechos secundários foram os combinados desses eventos. Resultados: As médias do strain de reservatório, conduto e contração foram de 25% ± 8, 12% ± 5 e 12% ± 4, respectivamente. O desfecho primário teve uma incidência de 31,8% em até um ano e apresentou uma correlação significativa com o strain de reservatório (HR= 0,92; IC95% 0,88-0,96; p<0,001), de conduto (HR= 0,87; IC95% 0,81-0,94; p<0,001) e de contração (HR= 0,90; IC95% 0,84-0,98; p=0,011). Análise multivariada envolvendo variáveis clínicas e as de função atrial esquerda demonstraram que o strain de reservatório (p=0,03) e de conduto (p=0,046) se mantiveram significativos como preditores do desfecho primário. O strain de conduto se manteve significativo no desfecho combinado de óbito e insuficiência cardíaca (HR= 0,82; IC95% 0,74-0,91; p<0,001) mesmo após análise multivariada com parâmetros clínicos (p<0,001) e ecocardiográficos (p=0,049). Conclusão: A avaliação da função atrial esquerda por meio do strain bidimensional se correlacionou significativamente com desfechos adversos em pacientes com síndrome coronariana aguda sem elevação do segmento ST. O strain de reservatório e de conduto foram marcadores prognósticos independentes para o desfecho primário quando comparados às variáveis clínicas. Já para o desfecho combinado de óbito e insuficiência cardíaca, o strain de conduto foi um preditor independente mesmo após ajustado para variáveis clínicas e ecocardiográficas. / Background: Left atrial dysfunction is associated with worse prognosis in several clinical situations. The left atrial two-dimensional strain method allows direct evaluation of all phases of atrial function. There are few studies on the behavior of the various stages of left atrial function in patients with acute coronary syndrome. The aim of this study was to correlate the functions of reservoir, conduit and contraction of the left atrium with adverse cardiovascular outcomes in patients with non-ST elevation acute coronary syndrome. Method: This study prospectively recruited 109 patients with a non-ST-segment elevation myocardial infarction and unstable angina with moderate or high risk by GRACE score and echocardiography parameters were collected within the first 72 hours of admission. The atrial function was evaluated by conventional echocardiographic parameters and the two-dimensional strain obtained by the mean of the apical two- and four-chamber views. The primary endpoint was assessed during the 1 year follow-up period and was composed of theses adverse events: death, heart failure, rehospitalization for acute coronary syndrome or heart failure, stable angina requiring new coronary intervention, arrhythmia (atrial fibrillation or ventricular tachycardia) and stroke. Secondary outcomes were those combined for these events. Results: The means of reservoir, conduit and contraction strain were 25% ± 8, 12% ± 5 and 12% ± 4, respectively. The primary endpoint occurred in 31.8% patients during the 1 year follow-up period and had a statistically significant correlation with the reservoir strain (HR = 0.92, 95% CI: 0.88-0.96, p <0.001), conduit strain (HR = 0.87, 95% CI: 0.81-0.94, p <0.001) and contraction strain (HR = 0.90, 95% CI: 0.84-0.98, p = 0.011). Multivariate analysis involving clinical variables and left atrial function showed that the reservoir strain (p = 0.03) and conduit (p = 0.046) were independent predictors of endpoint primary. The conduit strain were statistically significant in the combined outcome of death and heart failure (HR = 0.82, 95% CI: 0.74-0.91, p <0.001) even after multivariate analysis with clinical (p <0.001) and echocardiography parametrs (p = 0.049). Conclusion: Evaluation of left atrial function by two-dimensional strain correlated significantly with adverse outcomes in patients with non-ST elevation acute coronary syndrome. The reservoir and conduit strain were independent prognostic markers for the primary endpoint when compared to clinical parametrs. For the combined outcome of death and heart failure, the conduit strain was an independent predictor even after adjusting for clinical and echocardiographic variables.

Ce manuscrit présente des récentes extensions au modèle PFVD, basé sur l'hétérogénéité de la dynamique des polymères vitreux à l'échelle de quelques nanomètres et résolu par simulation en 3D, afin de fournir une description physique unifiée des propriétés mécaniques et dynamiques des polymères vitreux soumis à déformation plastique. Trois sujets principaux sont traités : La plastification. Sous déformation, les polymères atteignent le seuil de plasticité (yield) à quelques pourcents de déformation et quelques dizaines de MPa. Nous proposons que l'énergie élastique absorbée à l'échelle des hétérogénéités dynamiques accélère la dynamique locale. On observe contraintes ultimes de quelques dizaines de MPa à quelques pourcents de déformation et que la plastification est due à un nombre relativement petit d'événements locaux. Il a été observé que la dynamique devient plus rapide et homogène dans le régime plastique et que la mobilité moyenne atteint une valeur stationnaire, linéaire avec le taux de déformation. Nous proposons que la contrainte locale stimule la diffusion de monomères des domaines lents à ceux rapides (mécanisme de facilitation) et accélère dynamique locale. Ceci permets d'observer l'homogénéisation de la dynamique, avec des caractéristiques proches de l'expérience. L'écrouissage, dans les polymères enchevêtrés ou réticulés. A grande déformation, la contrainte augmente avec une pente caractéristique d'ordre 10 – 100 MPa au-dessous de la transition vitreuse. De manière analogue à une théorie récente, nous proposons que la déformation locale oriente les monomères dans la direction d'étirage et ralentie la dynamique, suite à l'intensification des interactions locales. Les modules d'écrouissage mesurés, les effets de la réticulation et du taux de déformation sont comparables aux données expérimentales. En outre, on trouve que l'écrouissage a un effet stabilisateur sur les phénomènes de localisation et sur les bandes de cisaillement / This manuscript presents recent extensions to the PFVD model, based on the heterogeneity of theh dynamics of glassy polymers at the scale of a few nanometers et solved by 3D numerical simulation, which aim at providing a unified physical description of the mechanical and dynamical properties of glassy polymers during plastic deformation. Three main topics are treated: Plasticization. Under applied deformation, polymers undergo yield at strains of a few percent and stresses of some 10 MPa.We propose that the elastic energy stored at the scale of dynamical heterogeneities accelerates local dynamics. We observe yield stresses of a few 10 MPa are obtained at a few percent of deformation and that plastification is due to a relatively small amount of local yields. It has been observed that dynamics becomes faster and more homogeneous close to yield and that the average mobility attains a stationary value, linear with the strain rate. We propose that stress-induced acceleration of the dynamics enhances the diffusion of monomers from slow domains to fast ones (facilitation mechanism), accelerating local dynamics. This allows for obtaining the homogeneisation of the dynamics, with the same features observed during experiments. Strain-hardening, in highly entangled and cross-linked polymers. At large strain, stress increases with increasing strain, with a characteristic slope (hardening modulus) of order 10 – 100 MPa well below the glass transition. Analogously to a recent theory, we propose that local deformation orients monomers in the drawing direction and slows dows the dynamics, as a consequence of the intensification of local interactions. The hardening moduli mesured, the effect of reticulation and of strain rate are comparable with experimental data. In addition, strain-hardening is found to have a stabilizing effect over strain localization and shear banding

Zr-2.5Nb is currently used for pressure tubes in the CANDU (CANada Deuterium Uranium) reactor. A complete understanding of the deformation mechanism of Zr-2.5Nb is important if we are to accurately predict the in-reactor performance of pressure tubes and guarantee normal operation of the reactors. This thesis is a first step in gaining such an understanding; the deformation mechanism of ZrNb alloys at room temperature has been evaluated through studying the effect of texture and microstructure on deformation. In-situ neutron diffraction was used to monitor the evolution of the lattice strain of individual grain families along both the loading and Poisson’s directions and to track the development of interphase and intergranular strains during deformation. The following experiments were carried out with data interpreted using elasto-plastic modeling techniques: 1) Compression tests of a 100%Zr material at room temperature. 2) Tension and compression tests of hot rolled Zr-2.5Nb plate material. 3) Compression of annealed Zr-2.5Nb. 4) Cyclic loading of the hot rolled Zr-2.5Nb. 5) Compression tests of ZrNb alloys with different Nb and oxygen contents. The experimental results were interpreted using a combination of finite element (FE) and elasto-plastic self-consistent (EPSC) models. The phase properties and phase interactions well represented by the FE model, the EPSC model successfully captured the evolution of intergranular constraint during deformation and provided reasonable estimates of the critical resolved shear stress and hardening parameters of different slip systems under different conditions. The consistency of the material parameters obtained by the EPSC model allows the deformation mechanism at room temperature and the effect of textures and microstructures of ZrNb alloys to be understood. This work provides useful information towards manufacturing of Zr-2.5Nb components and helps in producing ideal microstructures and material properties for pressure tubes. Also it is helpful in guiding the development of new materials for the next generation of nuclear reactors. Furthermore, the large data set obtained from this study can be used in evaluation and improving current and future polycrystalline deformation models. / Thesis (Ph.D, Mechanical and Materials Engineering) -- Queen's University, 2008-09-05 13:51:30.42

No description available.

Background：Aortic stenosis (AS) is the commonest valve disease in the West. Aortic valve replacement (AVR) remains the only available management for AS and results in improved symptoms and recovery of ventricular functions. In addition, it is well known that AVR results in disruption of LV function mainly in the form of reversal of septal motion as well as depression of right ventricular (RV) systolic function. The aim of this thesis was to study, in detail, the early and mid-term response of ventricular function to AVR procedures (surgical and TAVI) as well as post operative patients’ exercise capacity. Methods：We studied LV and RV function by Doppler echocardiography and speckle tracking echocardiography (STE) in the following 4 groups; (1) 30 severe AS patients (age 62±11 years, 19 male) with normal LV ejection fraction (EF) who underwent AVR, (2) 20 severe AS patients (age 79±6 years, 14 male) who underwent TAVI, (3) 30 healthy controls (age 63±11 years, 16 male), (4) 21 healthy controls (age 57±9 years, 14 male) who underwent exercise echocardiography. Results: After one week of TAVI, the septal radial motion and RV tricuspid annulus peak systolic excursion (TAPSE) were not different from before, while surgical AVR had significantly reversed septal radial motion and TAPSE dropped by 70% compared to before. The extent of the reversed septal motion correlated with that of TAPSE (r=0.78, p&lt;0.001) in the patients as a whole after AVR and TAVI (Study I). Compared with controls, the LV twist function was increased in AS patients before and normalized after 6 months of surgical AVR. In controls, the LV twist correlated with LV fractional shortening (r=0.81, p&lt;0.001), a relationship which became weak in patients before (r=0.52, p&lt;0.01) and after AVR (r=0.34, p=ns) (Study II). After 6 months of surgical AVR, the reversed septal radial motion was still significantly lower than before. The septal peak displacement also decreased and its time became prolonged. In contrast, the LV lateral wall peak displacement increased and the time to peak displacement was early. The accentuated lateral wall peak displacement correlated with the septal peak displacement time delay (r=0.60, p&lt;0.001) and septal-lateral time delay (r=0.64, p&lt;0.001) (Study III). In 21 surgical AVR patients who performed exercise echocardiography, the LV function was normal at rest but different from controls with exercise. At peak exercise, oxygen consumption (pVO2) was lower in patients than controls. Although patients could achieve cardiac output (CO) and heart rate (HR) similar to controls at peak exercise, the LV systolic and early diastolic myocardial velocities and strain rate as well as their delta changes were significantly lower than controls. pVO2 correlated with peak exercise LV myocardial function in the patients group only, and the systolic global longitudinal strain rate (GLSRs) at peak exercise was the only independent predictor of pVO2 in multivariate regression analysis (p=0.03) (Study IV). Conclusion: Surgical AVR is an effective treatment for AS patients, but results in reversed septal radial motion and reduced TAPSE. The newly developed TAVI procedure maintains RV function which results in preservation of septal radial motion. In AS, the LV twist function is exaggerated, normalizes after AVR but loses its relationship with basal LV function. While the reversed septal motion results in decreased and delayed septal longitudinal displacement which is compensated for by the accentuated lateral wall displacement and the time early. These patients remain suffering from limited exercise capacity years after AVR.

Submitted by Leonardo Cavalcante (leo.ocavalcante@gmail.com) on 2018-04-30T12:27:19Z No. of bitstreams: 1 Arquivototal.pdf: 10302935 bytes, checksum: 7ab2451d7edae0564189a012c22d8bc7 (MD5) / Made available in DSpace on 2018-04-30T12:27:19Z (GMT). No. of bitstreams: 1 Arquivototal.pdf: 10302935 bytes, checksum: 7ab2451d7edae0564189a012c22d8bc7 (MD5) Previous issue date: 2017-02-23 / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES / In the present work, we use first-principles calculations based Density Functional Theory, as implemented in the SIESTA and SIESTA-TRUNK, which takes into account the Van der waals interactions, codes, to investigate the stability and electronic properties of graphene monolayers with a nanodomain of hexagonal boron nitride (h-BN) with different shapes and sizes. These heterostructures can be obtained through graphene growing in atomic layers of h-BN lithographically patterned and sequential chemical vapour deposition, so that its possible to construct nanodomains of h-BN with an shape or size in graphene. First we will study the effects, in stability, magnetic and electronic properties, of the adsorption of one and two atoms of hydrogen in the edges of the h-BN nanodomain. The alterations that occur in graphene heterostructures with circular h-BN nanodomains, with the same number of boron and nitrogen atoms, and with triangular form with boron terminated edges, where there are more boron atoms than nitrogen atoms, and with nitrogen terminated edges, where there are more nitrogen atoms than boron atoms, this way we can study the effects of hydrogen adsorption in systems with the same number of electrons and holes, with holes in excess and with electrons in excess, respectively. We observe that the electronic and magnetic properties are influenced by the type of atom on which the the hydrogen atom is adsorbed. Besides that, we show that the heterostructures with triangular shaped nanodomains are more stable. Then we study the stability, electronic properties and the effects of perpendicular strain in hybrid bilayers using the GGA and VDW-DF approximations for the exchange-correlation functional. Initially we study bilayer composed of graphene monolayers with a B3N3 nanodomain in hexagonal shape and stacked in various different configurations. We realized that the Bernal stacking configuration (graphite-like) is more stable when compared to the others. Besides that, we could see that the ideal interlayer distance is smaller when we do the calculations with the VDW-DF approximation than when we use the GGA approximation. We study the effect of perpendicular strain, represented by the variation of the interplanar distance, only in the structure which showed to be more stable and, we verify that, the strain is capable of opening the energy gap in the system. In our analyses we also noticed that the band structures of the systems are the same independent of the approximation. Lastly we make a study on the stability, electronic properties and the effects of strain in hybrid bilayers with different geometries. We use the VDW-DF approximation for the exchangeABSTRACT vii correlation functional. The geometries of the h-BN nanodomains, present in each monolayers, are B12N12 in circular shape, B10N6 and B6N10 in triangular shape, we study various combinations of these monolayers in a bilayer system. We found that the Bernal form of stacking has shown to be more stable in all studied configurations and the the interaction between monolayers tends to decrease the energy gap of the system. We analyse the effect of strain onl y in the configuration that has shown to be more stable e we verify that the perpendicular strain is capable of opening the energy gap of the bilayer. / No presente trabalho, usamos cálculos de primeiros princípios baseados na Teoria do Funcional da Densidade, como implementado no código SIESTA e SIESTA-TRUNK, que leva em conta as interações de Van derWaals, para investigar a estabilidade e propriedades eletrônicas de monocamadas de grafeno com um nanodomínio de nitreto de boro hexagonal (h-BN) de diferentes formas e tamanhos. Estas heteroestruturas podem ser obtidas através do crescimento de grafeno em camadas atômicas de h-BN litograficamente padronizado e deposição química de vapor senquencial, de modo que pode-se construir nanodomínios de h-BN no grafeno de qualquer forma ou tamanho desejado. Em primeiro lugar, vamos estudar os efeitos na estabilidade, propriedades eletrônicas e magnéticas, da adsorção de um ou dois átomos de hidrogênio nas bordas do nanodomínio de h-BN. As alterações que ocorrem em heteroestruturas de grafeno com nanodomínios de h-BN em formato circular, com o mesmo número de átomos de boro e nitrogênio, e de forma triangular com bordas terminadas em boro, onde há mais átomos de boro do que de nitrogênio, e com bordas terminadas em nitrogênio, onde há mais átomos de nitrogênio do que de boro, dessa forma estudamos o efeito da adsorção de hidrogênio em sistemas com o mesmo número de elétrons e buracos, com excesso de buracos e com excesso de elétrons respectivamente. Observamos que as propriedades eletrônicas e magnéticas são influenciadas pelo tipo de átomo no qual o átomo de hidrogênio é adsorvido. Além disso mostramos que as estruturas com nanodomínios de formato triangular são mais estáveis. Em seguida estudaremos a estabilidade, propriedades eletrônicas e os efeitos do strain perpendicular em bicamadas híbridas utilizando as aproximação GGA e VDW-DF para o funcional de troca e correlação. Inicialmente estudamos bicamadas compostas por monocamadas de grafeno com um nanodomínio de B3N3 em formato hexagonal e empilhadas em várias configurações diferentes. Percebemos que a configuração de empilhamento Bernal (tipo grafite) é mais estável quando comparada com as outras. Além disso, pudemos ver que a distância interplanar ideal é menor quando fazemos os cálculos usando a aproximação VDW-DF do que quando usamos a aproximação GGA. Nós estudamos o efeito do strain perpendicular, representado pela variação da distância interplanar, somente na estrutura que se mostrou mais estável e, verificamos que, o strain é capaz de abrir um gap de energia no sistema. Em nossas análises percebemos também que as estruturas de bandas dos sistemas são as mesmas independente da aproximação usada. Por último realizamos um estudo da estabilidade, propriedades eletrônicas e os efeitos do strain em bicamadas híbridas com diRESUMO v ferentes geometrias. Usamos a aproximação VDW-DF para o funcional de troca e correlação. As geometrias dos nanodomínios de h-BN, presentes em cada monocamada, são B12N12 em formato circular, B10N6 e B6N10 em formato triangular, estudamos diversas combinações dessa monocamadas em sistemas de bicamadas. Encontramos que a forma de empilahmento Bernal se mostra mais estável em todas as configurações estudadas e que a interação entre monocamadas tende a diminuir o gap de energia do sistema. Analisamos o efeito do strain somente na configuração que se mostrou mais estável e verificamos que o strain perpendicular é capaz de abrir o gap de energia da bicamada.

Os conceitos de mecânica da fratura têm sido cada vez mais utilizados em projetos de engenharia, permitindo a determinação de tamanhos críticos de defeito ou limites de solicitação em função da presença de trincas. No entanto, para aplicar com sucesso esses conceitos em uma avaliação de integridade estrutural é de suma importância a determinação exata do comportamento a fratura do material. Materiais com comportamento elasto-plástico têm ocupado cada vez mais lugar de destaque em estruturas e componentes críticos de engenharia e a maneira mais utilizada para caracterização da tenacidade à fratura desse tipo de material é a curva J-R. Embora existam métodos normatizados para determinação dessas curvas, esses possuem muitas vezes inconvenientes e limitações que tem justificado o desenvolvimento de vários estudos com vista à determinação de métodos alternativos. Nesse trabalho foi investigada a hipótese de que, a partir do estudo do campo deformacional nas proximidades da ponta de uma trinca, é possível desenvolver uma metodologia para determinação da curva de resistência à fratura de um material com comportamento elasto-plástico. Para tanto, um sistema óptico de medição de deformação baseado na técnica de correlação de imagem digital foi empregado para monitorar a deformação na superfície de corpos de prova do tipo SE(B) durante o ensaio de tenacidade à fratura. O objeto de estudo foi uma junta do aço API X65 soldada por processo de soldagem a laser. Os resultados obtidos demonstram o sucesso da técnica utilizada para obtenção da evolução do campo deformacional durante o ensaio. Além disso, a metodologia empregada possibilitou a determinação de expressões matemáticas que permitem associar valores de deformação com valores de integral J e Δa. Essas expressões são válidas para qualquer uma das três distintas regiões da junta soldada e permitem determinar com sucesso a curva J-R a partir da evolução da deformação durante o ensaio de um único corpo de prova. / The use of fracture mechanics has become increasingly popular in damage tolerance analysis or during determination of load limits in engineering components and structures. Nevertheless, the success of applying the concepts of fracture mechanics to investigate structural integrity assessment is highly dependent upon the correct determination of fracture mechanics material properties. The accurate prediction of ductile fracture behavior plays an important role in structural integrity assessment of critical engineering structures, including nuclear reactors, petrochemical vessels and tanks, pipelines in oil and gas industries and aircraft structures. J-R curve has become the most popular material parameters in elastic-plastic fracture mechanics and has been applied widely in practical engineering. There are procedures to determine J-R curves and they are widely presented in books and international standards. However, these procedures sometimes present some practical limitations or restrictions which have prompted research effort to develop alternative methods. In this work the hypothesis that is possible to develop a methodology to determinate J-R curve to materials with elastic-plastic behavior from analysis of near crack tip strain field was verified. For this purpose, an optical strain measurement system (OSMS) was used in order to monitor strains on surface of SE(B) specimens during fracture toughness testing. The methodology was applied to a laser welded joint of API X65 steel. The measurements successfully evaluate the strain field during testing. Besides of this, the methodology proposed allowed the determination of mathematical expressions to associate strain values with values of J-integral and crack extension (Δa). These expressions are valid to characterize these fracture toughness parameters to any one of the three distinct regions of the weld joint and made possible to determine J-R curve by monitoring the surface strain field evolution during a testing of a single specimen.

The liquefaction resistance of undisturbed soil samples collected from a selected location in Carbondale, Southern Illinois was evaluated by conducting cyclic triaxial tests. Index property tests were carried out on the sample for identification and classification of the soil. Cyclic triaxial tests were conducted on undisturbed sample after saturation, undisturbed sample at natural water content and remolded samples prepared by compaction in the lab. The results were used to evaluate the effect of saturation and remolding on liquefaction resistance of the local soil. Effect of effective confining pressure on dynamic properties of soil (Young's Modulus and Damping ratio) was also studied. Forty five stress controlled cyclic triaxial tests were performed. Three different values of initial effective confining pressure (5 psi, 10 psi and 15 psi) were used and cyclic stress ratio was varied from 0.1 to 0.5 in order to apply different cyclic shear stresses. The results show that the cyclic load resistance of soil decreases as a result of remolding. Saturated undisturbed samples show increase in resistance to liquefaction with increase in initial confining pressure. Remolded samples were prepared by compaction in the lab keeping unit weight and water content equal to that of undisturbed samples. Remolded samples show increase in liquefaction resistance with increase in confining pressure. Undisturbed samples at natural water content show increase in resistance to develop axial strain with increase in confining pressure. Both the rate of excess pressure development and axial strain development increase significantly as a result of remolding. While investigating the effect of saturation of undisturbed samples on liquefaction resistance of soil, interesting observations were made. The excess pressure buildup rate was faster in case of saturated undisturbed samples compared to that in samples with natural water content. On the other hand, rate of strain development was significantly high in case of sample with natural water content compared to that in saturated sample. Also, results obtained from cyclic triaxial tests on saturated undisturbed samples were compared with results obtained from similar tests on Ottawa Sand (Lama 2014) sample. The comparison shows that the saturated undisturbed soil samples of the selected local soil have very high resistance to liquefaction both in terms of initial liquefaction and development of 2.5% and 5% axial strain. Modulus of Elasticity and damping ratio were studied as important dynamic properties of soil. Young's Modulus was observed to decrease significantly at higher strain levels for all three types of samples. Young's modulus increased with increase in effective confining pressure, the effect of confining pressure being large at low strain level and almost insignificant at higher strain level. Damping ratio was highest in undisturbed sample at natural water content and smallest in remolded sample and damping ratio for saturated undisturbed sample falls in between. The damping ratio did not show any definite correlation with strain and confining pressure at lower strain level. But, for strain higher than 1% double amplitude axial strain, damping ratio significantly decreases with increase in strain. Damping ratio increases with increase in confining pressure as observed at high strain for all samples.