Este trabalho apresenta o estudo dos efeitos dinâmicos de duas pontes ferroviárias para trens de carga pesada e trens de alta velocidade considerando a interação veículo-estrutura. O estudo centrou-se principalmente no desenvolvimento de uma metodologia iterativa para a simulação do fenômeno de interação. Em seguida, a metodologia desenvolvida foi utilizada para analisar a ponte Suaçuí (Brasil) e a ponte Antuã (Portugal), e para realizar um estudo paramétrico para avaliar o comportamento não linear da interface via-estrutura de algumas tipologias de pontes ferroviárias. A fim de entender os princípios básicos que governam a resposta dinâmica do sistema veículo-estrutura, foi realizada uma revisão das formulações analíticas e os conceitos básicos de interação veículo-estrutura. A partir das formulações analíticas desenvolveu-se uma metodologia para a resolução de problemas dinâmicos de interação, aproveitando as ferramentas de modelagem do programa ABAQUS por meio do programa MATLAB. A validação do aplicativo foi realizada comparando as respostas de exemplos simples analisados com programas de referência. A principal vantagem desta metodologia é a flexibilidade na seleção dos métodos de resolução do problema dinâmico, permitindo inclusive a incorporação de não linearidades tanto no modelo do veículo quanto da ponte. Utilizando a capacidade de simulação do aplicativo para problemas não lineares foi realizado um estudo paramétrico para verificar os parâmetros que mais influenciam no comportamento não linear da interface via-estrutura e uma aplicação prática para avaliar o desempenho de algumas tipologias de pontes ferroviárias. Para a análise dinâmica da ponte Suaçuí e Antuã desenvolveram-se modelos numéricos tridimensionais de elementos finitos no programa ABAQUS. As propriedades dos materiais das pontes, assim como as propriedades dinâmicas dos veículos foram determinadas a partir de técnicas de calibração numéricas, experimentais e da literatura. A calibração dos modelos numéricos foi realizada utilizando metodologias iterativas baseadas em técnicas de otimização, tais como os algoritmos genéticos. Na falta de dados experimentais das irregularidades, estas foram geradas a partir de funções de densidade espectral de potência. A validação dos modelos numéricos da ponte envolveu a comparação dos resultados numéricos, obtidos da análise de interação, e os resultados experimentais, encontrados nos ensaios dinâmicos sob ação de tráfego. Os resultados da comparação mostraram que os modelos numéricos conseguem reproduzir com boa aproximação as respostas medidas experimentalmente. Finalmente, são realizadas simulações das pontes sob ação de tráfego para diferentes velocidades de circulação dos veículos, a fim de verificar a segurança estrutural da ponte e da via, além do conforto dos passageiros. / This research presents the study of the dynamic effects of two railway bridges for heavy axle load trains and high speed trains considering the vehicle-structure interaction. The study was mainly focused on the development of an iterative method for simulating the interaction phenomenon. The developed methodology was used to investigate the Suaçuí railway bridge (Brazil) and the Antuã railway bridge (Portugal), and to carry out a parametric study to evaluate the non-linear behavior of the trackstructure interface of some typologies of railway bridges. In order to understand the basic principles that govern the dynamic response of the vehicle-structure system, a review of the analytical formulations and the basics of the vehicle-structure interaction were performed. Based on the analytical formulations a methodology for solving dynamic interaction problems was developed, taking advantage of modeling tools of the ABAQUS software managed from MATLAB. The validation of the methodology was carried out by comparing responses of simple examples analyzed with reference programs. The main advantage of this methodology is the flexibility in the selection of the methods for solving the dynamic problem, even allowing the incorporation of nonlinearities in the vehicle and bridge model. Using the capability of the developed program for modeling nonlinear problems it was carried out a parametric study to determine the parameters that influence in the non-linear behavior of the track-structure interface and a practical application to evaluate the performance of some typologies of railway bridges. For dynamic analysis of the Suaçuí and Antuã railway bridge threedimensional numerical finite element models in ABAQUS program were developed. Material properties of the bridges, as well as the dynamic properties of the vehicles were determined through numerical and experimental calibration techniques and from the literature. The calibration of numerical models was performed using iterative methodologies based on optimization techniques, such as genetic algorithms. In absence of experimental data irregularities of the Suaçuí bridge, these were generated using spectral density functions. The validation of numerical models of the bridges involved the comparison of numerical results obtained from the interaction analysis with experimental results obtained from dynamic tests under traffic loads. The results of comparison showed that the numerical models were capable to reproduce with good accuracy the responses experimentally measured. Finally simulations of the bridges under traffic loads were performed for different vehicle speeds in order to evaluate the structural and track safety and passenger comfort.

The goal of radiation therapy is to eradicate tumour cells while minimising radiation dose to healthy tissues. Ions including protons and carbon ions have gained increasing interest for cancer treatment. Advantages of ion beam therapy are conformal dose distribution, and for ions heavier than protons increased biological effectiveness in cell killing, compared to conventional radiation therapy using photons. Despite these advantages, fundamental problems in ion beam therapy include accuracy of dose determination at the cellular level, and characterisation of the radiation quality at the microscopic scale. Due to the high density of interactions along ion tracks, inhomogeneity of dose and track parameters at the cellular level is one of the major concerns for ion beam therapy. The aim of the thesis is to develop computational tools for dosimetry of ion tracks at the molecular level. Event-by-event Monte Carlo track structure (MCTS) simulations were developed for full-slowing-down tracks of protons and carbon ions in water representing cellular environment. In Paper I, the extension of the MCTS code KURBUC_proton was carried out to energies up to 300 MeV, covering the entire proton energy range used in radiation therapy. Physical properties and microdosimetry of proton tracks were investigated and benchmarked with the experimental data. Papers II-V describe the development of the MCTS code for full-slowing-down tracks of carbon ions. In Papers II-IV, the classical trajectory Monte Carlo (CTMC) model was developed for the calculation of interaction cross sections for low and intermediate energy carbon projectiles of all charge states (C0 to C6+) in water. In Paper V, the calculated cross sections were implemented in a new MCTS code KURBUC_carbon simulating carbon ions of energies 1-104 keV/u in water. This development allows the investigation of track parameters in the Bragg peak region of carbon ion beams. Publication of the thesis and the published papers make contribution to the physics of ion interactions in matter, and provide a new and complete database of electronic interaction cross sections for low and intermediate energy carbon projectiles of all charge states in water. The MCTS codes for protons and carbon ions provide new tools for biophysical study, including microdosimetry, of ion tracks at cellular and subcellular levels, in particular in the Bragg peak region of these ions. / <p>At the time of the doctoral defense, the following papers were unpublished and had a status as follows: Paper 4: Submitted. Paper 5: Submitted.</p><p> </p>

Theoretical analysis (i.e. simulation) promoted by the laboratory tests of final product is the important aspect for determination relating to choice and using the new infrastructural constituent. However, the laboratory analysis does not need to make conclusive results in some cases. At that time, it is necessary to complete the process of validation by the measurement in-situ (directly in the track section). The European legislation requires the long-term monitoring of the test constructions in this case. During this time, both the periodic monitoring of the chosen parameters and the following comparison with reference construction are recommended. The reference construction shall be inserted to the same track section and in the same time period as well as the test construction. The track gauge, the longitudinal shifts of rails vis-a-vis the sleepers, the clamping force of fastening, the rail head profile, the sleepers and the state of rail fastenings are possible to classify like the long-term monitored parameters. All these characteristics are so-called static. They are checked in time when no carriages pass through the monitored track section. However, the analysis and determination of the test construction behaviour (dynamic characteristic) are the most accurate by the moving load. Dissertation thesis is focused on measurement and analysis of the dynamic effects at the plain line. The aim of the thesis is the completion of recent system of the new track structures verification for the dynamic parameters observe. Methodology of the measurement and convenient mathematical apparatus for analysing the dynamic effects is proposed.

The mutation/deletion of the hereditary material in the cell nuclei is a chronic biochemical hazard; in fact, nuclear DNA faces tens of lesions from metabolic intermediates, hydrolytic reactions and external vectors a minute. The canonical lesions of DNA involve the DNA backbone as well as the nucleic bases and are mostly associated with reversible chemical modifications. However, the radiation field from beams of accelerated ions accounts for a dense streak of collisions and reactions with the DNA molecule, thereby achieving lethal clusters of elemental lesions. Double strand breaks (DSB), i.e., the cleft of the DNA backbone over both strands, are hazardous fractures of the chromatin fold associated with the radiation field, underlying cytotoxic outcomes and chromosomal aberrations. Eukaryotic cells, however, rejoin the fractured DNA moieties from DSB events via an apt enzymatic machinery, or the DDR. Prior to the deployment of enzymatic effectors, host enzyme sensors engage the DNA termini in reversible supramolecular assemblies, which requires that the fractured DNA moieties be fully exposed. The in silico assessments of the early layout of DNA lesions by radiations have defined DSBs as the closely associated modifications of the DNA backbone by means of “coarse” criteria, that is, within an arbitrary distance of the two clefts. However, the diverse DSB motifs, i.e. at a strand break distance of zero to several nucleotides, account for a different contact interface between the DNA termini, thus modulating the dynamics of the lesion sites. Moreover, it is reckoned that in the absence of excess external stimuli, far-distanced DSBs may not fracture the broken DNA moieties by thermal dissociation, within the characteristic timescales of the DDR activity. This thesis elaborate tackles the in silico assessment of the distribution of DSBs in a chromatin-like fold and the local mechanical strain enforced by blunt DSBs, by means of state-of-the-art Monte-Carlo track structure tools and classical molecular dynamics. We infer that i) a Poisson fit describes the spectrum of DSB motifs by the direct effect of accelerated hydrogen ions (H+) at a Bragg peak relevant energy range (500 keV - 5 MeV) and, notably, we observe a bias towards short-distanced, staggered DSBs; ii) the nucleosome fold, i.e. the elemental unit of the chromatin hierarchical framework, exerts an excess kinetic barrier on the disruption of DSBs, which is not observed in linear DNA, mediated by the contact interface between DNA and the core histone fold. In conclusion, we remark that in the absence of further data from in vitro and in vivo assessments, the (kinetic, thermodynamic) inferences about the thermal and mechanical resilience of broken DNA frameworks are as reliable as the force fields underneath; in fact, it is debated whether all-atom force fields and water models overestimate the force of the intermolecular contacts and over-stabilize the DNA double helix.

Résumé : Les ions hydronium (H3O + ) sont formés, à temps courts, dans les grappes ou le long des trajectoires de la radiolyse de l'eau par des rayonnements ionisants à faible transfert d’énergie linéaire (TEL) ou à TEL élevé. Cette formation in situ de H3O + rend la région des grappes/trajectoires du rayonnement temporairement plus acide que le milieu environnant. Bien que des preuves expérimentales de l’acidité d’une grappe aient déjà été signalées, il n'y a que des informations fragmentaires quant à son ampleur et sa dépendance en temps. Dans ce travail, nous déterminons les concentrations en H3O + et les valeurs de pH correspondantes en fonction du temps à partir des rendements de H3O + calculés à l’aide de simulations Monte Carlo de la chimie intervenant dans les trajectoires. Quatre ions incidents de différents TEL ont été sélectionnés et deux modèles de grappe/trajectoire ont été utilisés : 1) un modèle de grappe isolée "sphérique" (faible TEL) et 2) un modèle de trajectoire "cylindrique" (TEL élevé). Dans tous les cas étudiés, un effet de pH acide brusque transitoire, que nous appelons un effet de "pic acide", est observé immédiatement après l’irradiation. Cet effet ne semble pas avoir été exploré dans l'eau ou un milieu cellulaire soumis à un rayonnement ionisant, en particulier à haut TEL. À cet égard, ce travail soulève des questions sur les implications possibles de cet effet en radiobiologie, dont certaines sont évoquées brièvement. Nos calculs ont ensuite été étendus à l’étude de l'influence de la température, de 25 à 350 °C, sur la formation in situ d’ions H3O + et l’effet de pic acide qui intervient à temps courts lors de la radiolyse de l’eau à faible TEL. Les résultats montrent une augmentation marquée de la réponse de pic acide à hautes températures. Comme de nombreux processus intervenant dans le cœur d’un réacteur nucléaire refroidi à l'eau dépendent de façon critique du pH, la question ici est de savoir si ces fortes variations d’acidité, même si elles sont hautement localisées et transitoires, contribuent à la corrosion et l’endommagement des matériaux. / Abstract : Hydronium ions (H3O+) are formed within spurs or tracks of the low or high linear energy transfer (LET) radiolysis of pure, deaerated water at early times. The in situ radiolytic formation of H3O+ renders the spur and track regions temporarily more acid than the surrounding medium. Although experimental evidence for an acidic spur has already been reported, there is only fragmentary information on its magnitude and time dependence. In this work, spur or track H3O+ concentrations and the corresponding pH values are obtained from our calculated yields of H3O+ as a function of time, using Monte Carlo track chemistry simulations. We selected four impacting ions and we used two different spur and track models: 1) an isolated “spherical” spur model characteristic of low-LET radiation and 2) an axially homogeneous “cylindrical” track model for high-LET radiation. Very good agreement was found between our calculated time evolution of G(H3O+) in the radiolysis of pure, deaerated water by 300-MeV incident protons (which mimic 60Co gamma/fast electron irradiation) and the available experimental data at 25 °C. For all cases studied, an abrupt transient acid pH effect, which we call an “acid spike”, is observed during and shortly after the initial energy release. This acid-spike effect is virtually unexplored in water or in a cellular environment subject to the action of ionizing radiation, especially high-LET radiation. In this regard, this work raises a number of questions about the potential implications of this effect for radiobiology, some of which are briefly evoked. Our calculations were then extended to examine the effect of temperature from 25 to 350 °C on the yield of H3O+ ions that are formed in spurs of the low-LET radiolysis of water. The results showed an increasingly acidic spike response at higher temperatures. As many in-core processes in a water-cooled nuclear reactor critically depend on pH, the question here is whether these variations in acidity, even highly localized and transitory, contribute to material corrosion and damage.

Abstract : Monte Carlo simulations have proven to be very powerful techniques to study the radiolysis of water and the mechanisms underlying this radiolysis. Monte Carlo simulations particularly become important when there are no experimental results available in the literature due, for instance, to the difficulty of performing such experiments. This thesis presents a study of the radiolysis of water irradiated by different types of radiation and at various temperatures, employing Monte Carlo simulations. The first part of the thesis uses Monte Carlo simulations to elucidate the mechanisms involved in the self-radiolysis of tritiated water and to examine the importance of the effects of higher “linear energy transfer” (LET) by comparing [[superscript 3]H [beta][superscript -] radiations (mean initial energy of ~5.7 keV) with [superscript 60]Co [gamma]-rays (~1 MeV electrons). Our simulations showed that, for [superscript 3]H [beta][superscript -], we observe lower radical and higher molecular yields than in γ-radiolysis. These differences in yields are consistent with differences in the nonhomogeneous distribution of primary transient species in the two cases. Overall, our results corroborate well with previously reported work, and support a picture of [superscript 3]H [beta][superscript -] radiolysis mainly driven by the chemical action of “short tracks” of high local LET. This same trend in yields of radical and molecular products was also found under acidic conditions as well as in the aerated Fricke dosimeter. One of our main findings was that the measured Fricke yield G(Fe[superscript 3+]) could be best reproduced if a single, mean “equivalent” electron energy of ~7.8 keV were used to mimic the energy deposition by the tritium [beta][superscript -] particles (rather than the commonly used mean of ~5.7 keV), in full agreement with a previous recommendation of ICRU Report 17. The second part of this thesis investigates the radiolysis of the ceric-cerous sulfate dosimeter at elevated temperatures. In this radiolysis, H[superscript •] (or HO[subscript 2][superscript •] in the presence of oxygen) and H[subscript 2]O[subscript 2] produced by the radiolytic decomposition of water both reduce Ce[superscript 4+] ions to Ce[superscript 3+] ions, while [superscript •]OH radicals oxidize the Ce[superscript 3+] present back to Ce[superscript 4+]. Our simulations showed that the net Ce[superscript 3+] yield decreases almost linearly with increasing temperature up to ~250 °C, in excellent agreement with experiment. Above 250 °C, our model predicts that G(Ce[superscript 3+]) drops markedly with temperature until, instead of Ce[superscript 4+] reduction, Ce[superscript 3+] oxidation is observed. This drop is shown to result from the occurrence of the reaction of H[superscript •] atoms with water in the homogeneous chemical stage.//Résumé : La méthodologie de simulation Monte-Carlo s’est révélée être une très puissante technique dans l’étude des mécanismes de la radiolyse de l’eau. En particulier, la simulation Monte-Carlo se rend même plus importante quand les résultats expérimentaux ne sont pas disponibles, notamment dû aux difficultés techniques. Le mémoire actuel représente une étude sur la radiolyse de l’eau irradiée par différents rayonnements à différentes températures, en utilisant la simulation Monte-Carlo. Dans la première partie de ce mémoire, on examine les mécanismes d’auto-radiolyse de l’eau tritiée ainsi que l’importance de l’effet de « transfert linéaire d'énergie » (TLE) en comparant les électrons [béta][indice supérieur -] de [indice supérieur 3]H avec les rayons [béta][indice supérieur -] de [indice supérieur 60]Co. Nos simulations montrent que, pour les rayons [béta][indice supérieur -] de [indice supérieur 3]H, on observe moins de production de radicaux libres et plus de produits moléculaires. Ces différences de rendement sont en accord avec les différences de distribution non-homogène des espèces primaires transitoires dans les deux cas. En résumé, nos résultats corroborent bien avec les travaux publiés précédemment et donnent une perspective de la radiolyse [béta][indice supérieur -] de [indice [supérieur 3]H qui est en majorité contrôlée par l’action chimique de « trajectoires courtes » de TLE local élevé. La même tendance pour la production des radicaux libres et des produits moléculaires a été trouvée en milieu acide ainsi que pour le dosimètre aéré de Fricke. Un de nos résultats principaux montre que le rendement G(Fe[indice supérieur 3+]) du dosimètre de Fricke peut être mieux reproduit si une seule énergie électronique moyenne « équivalente » de ~7.8 keV est utilisée pour mimer la déposition d’énergie par les particules [béta][indice supérieur -] du tritium (au lieu de la valeur moyenne de ~5.7 keV qui est utilisée fréquemment). Ceci est en complet accord avec une recommandation du rapport 17 de l’ICRU. La deuxième partie de ce mémoire concerne la radiolyse du dosimètre au sulfate cérique-céreux à températures élevées. Lors de cette radiolyse, H[indice supérieur •] (ou HO[indice inférieur 2][indice supérieur •] en présence d’oxygène) et H[indice inférieur 2]O[indice inférieur 2] produits par la décomposition radiolytique de l’eau réduisent les ions cériques Ce[indice supérieur 4+] en ions céreux Ce[indice supérieur 3+], tandis que les radicaux [indice supérieur •]OH oxydent Ce[indice supérieur 3+] en Ce[indice supérieur 4+]. Nos simulations montrent que le rendement G (Ce[indice supérieur 3+]) décroît quasi linéairement avec la température entre 25 et 250 ° C, en excellent accord avec l’expérience . Au-dessus de 250 °C, notre modèle prédit une diminution marquée de G (Ce[indice supérieur 3+]) jusqu’à ce qu’on l’observe, au lieu d’une réduction de Ce[indice supérieur 4+], une oxydation de Ce[indice supérieur 3+]. Nous montrons que cette diminution est due à l’intervention de la réaction des atomes H[indice supérieur •] avec l’eau en milieu homogène.

Abstract: Monte Carlo simulations were used here to compare the radiation chemistry of pure water and aqueous bromide solutions after irradiation with two different types of radiation, namely, tritium β-electrons (~7.8 keV) and [superscript 60]Co γ-rays/fast electron (~1 MeV) or high energy protons. Bromide ions (Br-) are known to be selective scavengers of hydroxyl radicals •OH precursors of hydrogen peroxide H[subscript 2]O[subscript 2]. These simulations thus allowed us to determine the yields (or G-values) of H[subscript 2]O[subscript 2] in the radiolysis of dilute aqueous bromide solutions by the two types of radiations studied, the first with low linear energy transfer (LET) (~0.3 keV/μm) and the second with high LET (~6 keV/μm) at 25 °C. This study was carried out under a wide range of Br- concentrations both in the presence and the absence of oxygen. Simulations clearly showed that irradiation by tritium β-electrons favored a clear increase in G(H[subscript 2]O[subscript 2]) compared to [superscript 60]Co γ-rays. We found that these changes could be related to differences in the initial spatial distributions of radiolytic species (i.e., the structure of the electron tracks, the low-energy β-electrons of tritium depositing their energy as cylindrical “short tracks” and the energetic Compton electrons produced by γ-radiolysis forming mainly spherical “spurs”). Moreover, simulations also showed that the presence of oxygen, a very good scavenger of hydrated electrons (e-[subscript aq]) and H• atoms on the 10[superscript-7] s time scale (i.e., before the end of spur expansion), protected H[subscript 2]O[subscript 2] from further reactions with these species in the homogeneous stage of radiolysis. This protection against e-[subscript aq] and H• atoms therefore led to an increase in the H[subscript 2]O[subscript 2] yields at long times, as seen experimentally. Finally, for both deaerated and aerated solutions, the H[subscript 2]O[subscript 2] yield in tritium β-radiolysis was found to be more easily suppressed than in the case of cobalt-60 γ-radiolysis, and interpreted by the quantitatively different chemistry between short tracks and spurs. These differences in the scavengeability of H[subscript 2]O[subscript 2] precursors in passing from low-LET [superscript 60]Co γ-ray to high-LET tritium β-electron irradiation were in good agreement with experimental data, thereby lending strong support to the picture of tritium-β radiolysis in terms of short tracks of high local LET. / Résumé: Les simulations Monte Carlo constituent une approche théorique efficace pour étudier la chimie sous rayonnement de l'eau et des solutions aqueuses. Dans ce travail, nous avons utilisé ces simulations pour comparer l’action de deux types de rayonnement, à savoir, le rayonnement γ de [indice supérieur 60]Co (électrons de Compton ~1 Me V) et les électrons β du tritium (~ 7,8 keV), sur la radiolyse de l’eau et des solutions aqueuses diluées de bromure. Les ions Br- sont connus comme d’excellents capteurs des radicaux hydroxyles •OH, précurseurs du peroxyde d’hydrogène H[indice inférieur 2]O[indice inférieur 2]. Les simulations Monte Carlo nous ont donc permis de déterminer les rendements (ou valeurs G) de H[indice inférieur 2]O[indice inférieur 2] à 25 °C pour les deux types de rayonnements étudiés, le premier à faible transfert d'énergie linéaire (TEL) (~0,3 keV/μm) et le second à haut TEL (~6 keV/μm). L’étude a été menée pour différentes concentrations d’ions Br-, à la fois en présence et en absence d'oxygène. Les simulations ont montré que l’irradiation par les électrons β du tritium favorisait nettement la formation de H[indice inférieur 2]O[indice inférieur 2] comparativement aux rayons γ du cobalt. Ces changements ont pu être reliés aux différences qui existent dans les distributions spatiales initiales des espèces radiolytiques (i.e., la structure des trajectoires d'électrons, les électrons β du tritium déposant leur énergie sous forme de «trajectoires courtes» de nature cylindrique, et les électrons Compton produits par la radiolyse γ formant principalement des «grappes» de géométrie plus ou moins sphérique). Les simulations ont montré également que la présence d'oxygène, capteur d’électrons hydratés et d’atomes H• sur l'échelle de temps de ~10[indice supérieur -7] s (i.e., avant la fin des grappes), protégeait H[indice inférieur 2]O[indice inférieur 2] d’éventuelles réactions subséquentes avec ces espèces. Une telle «protection» conduit ainsi à une augmentation de G(H[indice inférieur 2]O[indice inférieur 2]) à temps longs. Enfin, en milieu tant désaéré qu’aéré, les rendements en H[indice inférieur 2]O[indice inférieur 2] obtenus lors de la radiolyse par les électrons β du tritium ont été trouvés plus facilement supprimés que lors de la radiolyse γ. Ces différences dans l’efficacité de capture des précurseurs de H[indice inférieur 2]O[indice inférieur 2] ont été interprétées par les différences quantitatives dans la chimie intervenant dans les trajectoires courtes et les grappes. Un excellent accord a été obtenu avec les données expérimentales existantes.