The discovery of carbon nanotubes (CNTs) in 1991 by Iijima revealed the possibility of ultra-strong materials exploiting the properties of materials at smaller length scales. The superior strength, stiffness, and ability to perform under extreme conditions motivated researchers to investigate further on CNTs and similar materials at nanoscale. This resulted in discovery of various nanostructures such boron nitride nanotubes (BNNTs), graphene, hexagonal boron nitride sheets etc. Many of such nanostructures exhibited superior strength and stiffness comparable to that of CNTs. Out of these nanotubes, BNNTs have recently attracted attention from researchers due to their excellent mechanical properties similar to that of CNTs along with better chemical and thermal stability. Thus, BNNTs can be used for varieties of applications such as protective shield for nanomaterials, optoelectronics, bio-medical, nano spintronics, field-emission tips in scanning tunneling and atomic force microscope, and as reinforcement in composites. BNNTs are also used in other applications such as water cleansing, hydrogen storage, and gas accumulators. To exploit these ultra-strong materials, the mechanics of materials under different conditions of loading and failure need to be studied and understood. Also, to make use of the material in a nanocomposite or other applications, the material properties should be evaluated. The present work is focused on the computational study of the mechanics of nanotubes with special reference to BNNTs and CNTs. Note that the attention is not given to the material but to the nanostructure and mechanics. Hence depending on the state-of-the-art, BNNTs and CNTs are used wherever it is appropriate along with justifications. The chapter-wise outline of the present work is given below. The first chapter is an introduction along with a state-of-the-art literature review. The second chapter introduces the molecular simulation methodology in brief. The chapters from the third to the seventh present the work in detail and describe the major contributions. The final chapter summarizes the work along with a few possible directions to extend the present work. Chapter 1 In this chapter, the importance of computational techniques to study the mechanics at the nanoscale is outlined. A brief introduction to various nanostructures and nanotubes are also given. A detailed literature review on the mechanics of nanotubes with special attention to elastic properties, buckling, tensile failure, and as reinforcement in nanocomposites is presented. Chapter 2 In this chapter, the molecular simulation technique is outlined. The molecular dynamics (MD) simulation is one of the most common simulation techniques used to study materials at the nanoscale. A few interatomic potentials that are used in an MD simulation are explained. Theories linking continuum mechanics with the molecular dynamics are also explained here. Chapter 3 In this chapter, the elastic behavior of single-walled BNNTs under axial and torsional loading is studied. Molecular dynamics (MD) simulation is carried out with a tersoff potential for modeling the interatomic interactions. Different chiral configurations with similar diameter are considered to study the effect of chirality on the elastic and shear moduli. Furthermore, the effects of tube length on elastic modulus are also studied by considering different aspects ratios. It is observed that both elastic and shear moduli depend on the chirality of a nanotube. For aspect ratios less than 15, the elastic modulus reduces monotonically with an increase in the chiral angle. For chiral nanotubes the torsional response shows a dependence on the direction of loading. The difference between the shear moduli against and along the chiral twist directions is maximum for a chiral angle of 15◦, and zero for zigzag (0◦) and armchair (30◦) configurations. Chapter 4 Buckling of nanotubes have been studied using many methods such as MD, molecular mechanics, and continuum based shell theories. In MD, motion of the individual atoms are tracked under an applied temperature and pressure, ensuring a reliable estimate of the material response. The response thus simulated varies for individual nanotubes and is only as accurate as the force field used to model the atomic interactions. On the other hand, there exists a rich literature on the understanding of continuum mechanics based shell theories. Based on the observations on the behavior of nanotubes, there have been a number of shell-theory-based approaches to study the buckling of nanotubes. Although some of these methods yield a reasonable estimate of the buckling stress, investigation and comparison of buckled mode shapes obtained from continuum analysis and MD are sparse. Previous studies show that a direct application of shell theories to study nanotube buckling often leads to erroneous results. In this chapter, the nonlocal effect on the mechanics of nanostructures is studied using Eringen’s nonlocal elasticity. The buckling of carbon nanotubes is considered as an example to demonstrate and understand the nonlocal effect in the nanotubes. Single-walled armchair nanotubes with the radius varying from 3.4nm to 17.7nm are considered and their critical buckling stresses are predicted based on multiscale modeling techniques including classical and nonlocal continuum mechanics theories and MD simulation. Fitting nonlocal mechanics models to MD simulation yields a radius-dependent length-scale parameter, which increases approximately linearly with the radius of carbon nanotube. In addition, the nonlocal shell model is found to be a better continuum model than the nonlocal beam model due to its ability to include the circumferential nonlocal effect. Chapter 5 In this chapter, the effects of geometrical imperfections on the buckling of nanotubes are studied. The present study reveals that a major source of the error in continuum shell theories in calculating the buckling stress can be attributed to the geometrical imperfections. Here, geometrical imperfections refer to the departure of the shape of the nanotube from a perfect cylindrical shell. Analogous to the shell buckling in the macro-scale, in this work the nanotube is modeled as a thin-shell with initial imperfection. Then a nonlinear buckling analysis is carried out using the Riks method. It is observed that this proposed approach yields significantly improved estimate of the buckling stress and mode shapes. It is also shown that the present method can account for the variation of buckling stress as a function of the temperature considered. Hence, this turn out to be a robust method for a continuum analysis of nanotubes taking in the effect of variation of temperature as well. Chapter 6 In this chapter, the effects of Stone-Wales (SW) and vacancy defects on the failure behavior of BNNTs under tension are investigated using MD simulations. The Tersoff-Brenner potential is used to model the atomic interaction and the temperature is maintained close to 300 K. The effect of a SW defect is studied by determining the failure strength and failure mechanism of nanotubes with different radii. In the case of a vacancy defect, the effect of an N-vacancy and a B-vacancy is studied separately. Nanotubes with different chirality but similar diameter are considered first to evaluate the chirality dependence. The variation of failure strength with the radius is then studied by considering nanotubes of different diameter but same chirality. It is observed that the armchair BNNTs are extremely sensitive to defects, whereas the zigzag configurations are the least sensitive. In the case of pristine BNNTs, both armchair and zigzag nanotubes undergo brittle failure, whereas in the case of defective BNNTs only the zigzag ones undergo brittle failure. An interesting defect-induced plastic behavior is observed in defective armchair BNNTs. For this nanotube, the presence of a defect triggers mechanical relaxation by bond breaking along the closest zigzag helical path, with the defect as the nucleus. This mechanism results in a plastic failure. Chapter 7 In this chapter, the utility of BNNTs as reinforcement for nanocomposites with metal matrix is studied using MD simulation. Due to the light weight, aluminium is used as the matrix. The influence of number of walls on the strength and stiffness of the nanocomposite is studied using single-and double-walled BNNTs. The three body tersoff potential is used to model the atomic interactions in BNNTs, while the embedded atom method (EAM) potential is used to model the aluminium matrix. The van der Waals interaction between different groups — the aluminium matrix with the nanotube or the between the concentric tubes in double walled BNNT — is modeled using a Lennard Jones potential. A representative volume element approach is used to model the nanocomposite. The constitutive relations for the nanocomposite is also proposed wherein the elastic constants are obtained using the MD simulation. The nanocomposite with reinforcement shows improved axial stiffness and strength. The double-walled BNNT provides more strength to the nanocomposite than the single-walled BNNT. The BNNT reinforcement can be used to design nanocomposites with varying strength depending on the direction of the applied stress. Chapter 8 The summary of the work with a broad outlook is presented in this chapter. The major conclusions of the work are reiterated and possible directions for taking the work further ahead are mentioned.

Orientadores: Sandro Guedes de Oliveira, Jörg Kobarg / Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Física Gleb Wataghin / Made available in DSpace on 2018-09-02T02:16:09Z (GMT). No. of bitstreams: 1 Smilgys_Barbara_D.pdf: 17430152 bytes, checksum: 82ba0350f1128e5f264b9ee314a4fef6 (MD5) Previous issue date: 2017 / Resumo: BNCT (do inglês, Boron Neutron Capture Therapy) é uma terapia para tratamento de cânceres que tem se mostrado efetiva em casos de metástases e tumores inoperáveis. Sua base física é a reação de captura de nêutrons pelo boro resultando na produção de uma partícula 'alfa' e de um íon de recuo de lítio: 10B(n,'alfa')7Li. O objetivo principal deste trabalho foi verificar a viabilidade de monitoração de taxa de reações de interesse em BNCT e estimar, a partir das taxas de reações medidas, quantidades probabilísticas que descrevam o campo de irradiação, utilizando-se filmes finos de boro e detectores plásticos de traços nucleares (PADC). Além disto, pretendia-se realizar estudos biológicos de sobrevivência celular, para então, com a descrição detalhada do campo de irradiação e medidas de efeitos radiobiológicos, avaliar possíveis correlações entre os efeitos de heterogeneidade de deposição de energia (quantidades probabilísticas) e as frações de sobrevivência celular. Assim, o trabalho foi dividido em três partes experimentais fundamentais: a calibração do conjunto de filmes finos de boro acoplados a detectores PADC, cuja importância é a quantificação de átomos de 10B presentes nos filmes finos utilizados para a medida da taxa da reação 10B(n,'alfa')7Li, a realização de experimentos in vitro com irradiações com partículas 'alfa' que visavam o desenvolvimento da metodologia de quantificação de sobrevivência celular, que seriam utilizadas posteriormente, quando realizados os experimentos in vitro com nêutrons, os quais unem os resultados obtidos das calibrações dos filmes finos de boro e os métodos aplicados nas análises de resposta biológica de irradiações de células com partículas 'alfa'. A partir das fluências de partículas 'alfa' e das taxas da reação 10B(n,'alfa')7Li, calculou-se as médias da distribuição de eventos poissonianos em uma célula de área A e com estas médias foram feitas simulações de distribuição de eventos em uma matriz de células, para quantificação da formação de clusters de células (primeiras vizinhas) atingidas. Por se tratar de um problema de muitas variáveis (sobrevivência celular, média de eventos, eventos por célula, células por cluster e total de clusters), escolheu-se fazer uma análise de componentes principais, na tentativa de se determinar quais destas variáveis introduzem as maiores variabilidades no problema. Mostrou-se que a formação de clusters de células vizinhas influencia a inativação das células, embora não tenha sido possível estabelecer modelos quantitativos. Portanto, com este trabalho, foi possível estabelecer uma metodologia segura para a quantificação da taxa de reação de interesse na BNCT, e a partir desta, calcular descritores que levam em conta a heterogeneidade da distribuição de energia durante as irradiações. A partir de dados de experimentos in vitro, tanto de irradiações com partículas 'alfa' quanto com nêutrons térmicos, foi possível encontrar correlações com estes descritores de heterogeneidade e conclui-se, então, que eles podem ser usados como descritores de efeitos biológicos / Abstract: BNCT (Boron Neutron Capture Therapy) is a therapy for the treatment of cancers that has been proven to be effective in cases of metastases and inoperable tumors. Its physical basis is the boron neutron capture reaction resulting in the production of an 'alpha' particle and a lithium recoil ion: 10B(n,'alpha')7Li. The main objective of this work was to verify the feasibility of monitoring the main reactions rates in BNCT using boron thin films and nuclear tracks plastic detectors (PADC) and to estimate, from the reactions rates measured, probabilistic quantities that describe the irradiation field. In addition, it was intended to carry out biological studies of cell survival, and with the detailed description of the field of irradiation and measurements of radiobiological effects, to evaluate possible correlations between the effects of heterogeneity of energy deposition (probabilistic quantities) and fractions of cell survival. Thus, the work was divided into three fundamental experimental parts: the calibration of the setup of boron thin films coupled to PADC detectors (whose importance is the quantification of the 10B atoms present in the thin films used for the measurement of 10B(n,'alpha')7Li reaction rate), the in vitro experiments carried out with irradiations with particles 'alpha' aiming to develop the methodology for cell survival quantification, which would later be used when performing the in vitro experiments with neutrons, which combine the results obtained from the calibrations of the boron thin films and the methods applied for cell survival quantification. From the 'alpha' particles fluences and the 10B(n,'alpha')7Li reaction rates, it was possible to calculate the mean of the Poisson distribution for events happening inside a cell of area A. Simulations were performed for quantifying the number of clusters formed by neighbor cells that were hit by an incident particle. Since this is a problem of many variables (cell survival, poissonian mean, events per cell, cells per cluster and total number of clusters), it was performed a principal components analysis in an attempt to determine which of these variables introduce the greatest variabilities to the problem. It was shown that the cells clusters formation influences cell inactivation, though it was not possible to establish quantitativy models. Therefore, with this work, it was possible to establish a safe methodology for the quantification of the reaction rate of interest in BNCT, and from this, to calculate descriptors that take into account the heterogeneity of energy distribution during irradiation. From data from both in vitro experiments of cells irradiation with 'alpha' particles and with thermal neutrons, it was possible to find correlations with these descriptors of heterogeneity and it is concluded, then, that they can be used as descriptors for biological effects / Doutorado / Física / Doutora em Ciências

La lutte contre le cancer est l'un des défis majeurs du XXème siècle. Pour que les tumeurs puissent se développer dans l'organisme, elles ont besoin d'un apport en nutriment par le biais de vaisseaux sanguins pour se faire, elles vont avoir recours au processus angiogénique. Lors de ce processus, les cellules endothéliales qui tapissent la paroi des vaisseaux sanguins vont se multiplier et créer de nouveaux vaisseaux sanguins qui vont permettre la vascularisation des tumeurs. L'angiogenèse constitue donc aujourd'hui un axe de recherche pour la lutte contre la progression tumorale et donc contre le cancer. Lors de ce développement tumoral, une enzyme, l'aminopeptidase neutre APN est surexprimée sur les parois des cellules endothéliales. Différentes études ont été menées et montrent que l'inhibition de cette enzyme bloque la progression tumorale. Mon travail au sein de l'équipe du Pr Céline Tarnus consistait en la conception et la synthèse d'inhibiteurs de l'APN. Une relation structure activité de nos composés vis-à-vis de l'APN a tout d'abord été effectuée. Le développement de synthèse du composé le plus actif ont été faite, puis la synthèse d'inhibiteurs d'APN ayant pour objectif l'utilisation de la BNCT a été abordée. / The fight against the cancer is one of the most important struggles of this century. For the development of the tumors inside the body, they need to receive nutriments by the blood vessels and they use the angiogenic process. During this process, the endothelial cells being shown on the wall of the blood vessel will multiply and design new blood vessel, which will allow the tumor's vascularisation. Today, the angiogenesis is an axis of research for the fight against the cancer. During the tumoral development, the aminopeptidase N (APN) is overexpressed on the wall of endothelial cells. Various studies have shown that the inhibition of this enzyme stops the tumoral progression. My work in the Pr. Céline Tarnus Team consists in the conception and the synthesis of APN's inhibitors. In a first time, a structure activity relationship has been realized. Syntheses of a subnamolar compound have been developed, and then the synthesis of APN's inhibitors with the use of BNCT has been got onto.

Die Veranstaltung widmete sich mit der Borverdünnung in Druckwasserreaktoren bzw. mit der Verstopfung der Sumpfansaugsiebe durch freigesetztes Isolationsmaterial schwerpunktmäßig zwei Themen der Reaktorsicherheit, die auch in aktuellen Aufsichtsverfahren eine Rolle spielen. Eingebettet in den internationalen Kontext wollten die Veranstalter die sicherheitstechnische Bedeutung dieser Themen für die deutschen Anlagen beleuchten und die Auswirkungen auf die zu erbringenden Sicherheitsnachweise und den Anlagenbetrieb darstellen. Dabei kamen Gutachter, Vertreter der Forschung, Hersteller und Betreiber gleichermaßen zu Wort. Der Fachtag sollte den Teilnehmern aber insbesondere vermitteln, welche Beiträge die privat und öffentlich finanzierte Reaktorsicherheitsforschung zur Aufklärung der jeweiligen Ereignisabläufe und ihrer sicherheitstechnischen Bedeutung geleistet hat. In diesem Forschungskontext spielen, auch international, die Methoden der so genannten Computational Fluid Dynamics (CFD) eine zunehmende Rolle. Deshalb widmete sich eine Sitzung den Grundlagen, Möglichkeiten und Grenzen von CFD-Methoden. Dabei wurden u.a. Anwendungen zur Borvermischung und zum Verhalten von Mineralwolle im Sumpf präsentiert.

Made available in DSpace on 2014-10-09T12:34:52Z (GMT). No. of bitstreams: 0 / Made available in DSpace on 2014-10-09T14:08:21Z (GMT). No. of bitstreams: 0 / Dissertação (Mestrado) / IPEN/D / Instituto de Pesquisas Energeticas e Nucleares - IPEN-CNEN/SP

Made available in DSpace on 2014-10-09T12:34:52Z (GMT). No. of bitstreams: 0 / Made available in DSpace on 2014-10-09T14:08:21Z (GMT). No. of bitstreams: 0 / O carbeto de boro é um material sintético com ligações químicas essencialmente covalentes, tem um alto ponto de fusão só é sinterizável em elevada temperatura. Possui excepcional dureza, baixa densidade, resistência a abrasão, elevada velocidade sônica e boas propriedades mecânicas, características ideais para as aplicações balísticas. Tem como principal característica a alta seção de choque para nêutrons térmicos para aplicações nucleares. O presente trabalho teve por objetivo avaliar as propriedades mecânicas do carbeto de boro, pela introdução de diferentes teores de diboreto de titânio, pela reação in situ com pós de carbeto de titânio, e adição do carbono durante a sinterização, em forno resistivo sem pressão e prensagem isostática a quente dos componentes cerâmicos. Em menores temperaturas valores obtidos da densidade teórica para o carbeto de boro puro, foram alcançados com o emprego do aditivo. Os resultados obtidos na sinterização mostram a eficiência da introdução do carbeto de titânio para o aumento da densificação do material. Com percentuais de 20% de carbeto de titânio, obteve-se os máximos valores para microdureza (HV) de 35 GPa e tenacidade a fratura (KlC) de 3,16 MPa.m1/2. Comprovadamente a dificuldade de sinterização em elevadas temperaturas, para maior densificação, de componentes cerâmicos de carbeto de boro pode ser minimizada com a introdução de percentuais de carbeto de titânio. / Dissertação (Mestrado) / IPEN/D / Instituto de Pesquisas Energeticas e Nucleares - IPEN-CNEN/SP

Orientador: Sandro Guedes de Oliveira / Dissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Física Gleb Wataghin / Made available in DSpace on 2018-08-20T00:29:22Z (GMT). No. of bitstreams: 1 Smilgys_Barbara_M.pdf: 13526183 bytes, checksum: 6bc7b12944024ced8153260711197b5f (MD5) Previous issue date: 2012 / Resumo: O princípio de funcionamento da Terapia por Captura de Nêutrons pelo Boro (BNCT, Boron Neutron Capture Therapy) é a entrega seletiva de uma maior quantidade de átomos de boro às células cancerígenas do que àquelas saudáveis, seguida da irradiação com nêutrons que irá induzir a emissão de partículas a e íons de recuo de 7Li através da reação nuclear 10B(n,a)7Li. O objetivo deste trabalho é desenvolver uma metodologia para quantificar a taxa da reação de interesse através do uso da montagem de filmes finos de boro acoplados a detectores CR-39, que detectam as partículas a e os íons de recuo de 7Li. Este detector é composto por átomos de hidrogênio, carbono e oxigênio, os quais interagem com nêutrons rápidos e as partículas resultantes destas reações (de espalhamentos e de captura de nêutrons) também são detectadas pelo próprio detector. Deste modo, é possível quantificar, ao mesmo tempo, a reação 10B(n,a)7Li e a contribuição de nêutrons rápidos do fluxo. Essas medidas são fundamentais para os estudos de biodistribuição de átomos de 10B e de microdosimetria dos tecidos irradiados com nêutrons, levando ao planejamento da terapia em si. Os filmes finos de boro foram confeccionados por dois métodos, Deposição de Solução Química (CSD, Chemical Solution Deposition) e deposição por sputtering, e irradiados com nêutrons no reator nuclear IEA-R1 localizado no IPEN/CNEN. Os resultados obtidos para a caracterização e a calibração dos filmes finos de boro, além da calibração dos detectores CR-39 são aqui analisados. Foi possível confeccionar, por ambos os métodos, filmes finos de boro homogêneos e calibrar o sistema de filme fino de boro acoplado a detector CR-39 para a medida da taxa da reação 10B(n,a)7Li e para a determinação da componente rápida do fluxo de nêutrons através do uso de filmes finos de urânio e tório, respectivamente / Abstract: The working principle of the Boron Neutron Capture Therapy (BNCT) is the selective delivery of a greater amount of 10B atoms to the tumor cells than to the healthy ones, followed by neutron irradiation that will induce the emission of a particles and 7Li recoil ions through the nuclear reaction 10B(n,a)7Li. The goal of this work is to develop a methodology to quantify the reaction rate of interest using an assembly of boron thin film coupled to CR-39 detector, which detects the a particles and the 7Li recoil ions. This detector is composed of atoms of hydrogen, carbon and oxygen, which interacts with fast neutrons and the resulting particles from these scattering and capture processes are also detected by the CR-39 detector. In this way, it is possible to quantify, at the same time, the reaction 10B(n,a)7Li and the fast neutrons contribution to the flux. Those measurements are fundamental to the 10B biodistribution studies and tissue microdosimetry, leading to the therapy planning itself. The boron thin films were manufactured using two methods, Chemical Solution Depostion and sputtering deposition, and irradiated with neutrons at the nuclear reactor IEA-R1 located at IPEN/CNEN. The results obtained for the boron thin films characterization and calibration, as well as the CR-39 detectors calibration are analyzed here. It was possible to manufacture with both methods homogeneous boron thin films and to calibrate the assembly of boron thin film coupled to CR-39 detector for measuring the 10B(n,a)7Li reaction rate and determining the fast component of the neutron flux through the use of uranium and thorium thin films, respectively / Mestrado / Física / Mestra em Física

L’étude des romans attribués à Robert de Boron s’inscrit dans le sillage des travaux sur l’autoréflexivité romanesque et auctoriale, ainsi que sur le développement et la diffusion du mythe du Saint-Graal. Robert de Boron apparaît comme le fondateur d’une importante tradition graalienne, explicitement associée à la figure du Christ et promise à un avenir littéraire considérable. Nous croyons que l’approche mythopoétique, qui permet à la littérature de créer des mythes, s’accorde avec les enjeux socio-historiques des laïcs, ce qui explique pourquoi le projet de Robert s’est étendu jusqu’au cycle du Lancelot -Graal où il a servi de fondation à la chevalerie célestiele. Dans la première partie de ce travail, nous examinons le Saint-Graal et la tradition incarnée par Robert (occurrences, scènes, senefiance et Hauts Livres). Dans la deuxième partie, nous étudions la figure de Robert (éléments de biographie, figure auctoriale, autorité). La dernière partie nous donne l’occasion de remettre les mythes littéraires dans leur contexte afin de montrer qu’ils sont transformés en mythes socio-historiques grâce au savant mélange du discours laïque et du discours clérical. / The study of the French romances attributed to Robert de Boron lies within the recent works on self reflexivity in medieval literature and on the rise and spreading of the Holy Grail myth. Robert de Boron has become known as the founder of a new Grail tradition, explicitly related to Jesus Christ and destined to a great popularity. We think that mythopoétique approach, which allows literature to create myths, is consistent with the socio-historical issues of the laity, which is why Robert’s undertaking has spread to the Lancelot-Grail cycle where it served as the foundation of celestial chivalry. This dissertation consists of three main parts. In the first one, we examine the occurrences of the « Holy Grail » expression in the selected books. Furthermore, we go deeper in our analysis of the Grail tradition embodied by Robert de Boron. In the second part of the thesis, we focus of the figure of Robert, by studying some biographical information, his status as a writer and the nature of medieval authority and authorship. The last section of our work gives us the opportunity to set the literary myths in context to show that they are transformed into socio-historical myths through both secular and clerical discourses in the Arthurian romances.

Die Veranstaltung widmete sich mit der Borverdünnung in Druckwasserreaktoren bzw. mit der Verstopfung der Sumpfansaugsiebe durch freigesetztes Isolationsmaterial schwerpunktmäßig zwei Themen der Reaktorsicherheit, die auch in aktuellen Aufsichtsverfahren eine Rolle spielen. Eingebettet in den internationalen Kontext wollten die Veranstalter die sicherheitstechnische Bedeutung dieser Themen für die deutschen Anlagen beleuchten und die Auswirkungen auf die zu erbringenden Sicherheitsnachweise und den Anlagenbetrieb darstellen. Dabei kamen Gutachter, Vertreter der Forschung, Hersteller und Betreiber gleichermaßen zu Wort. Der Fachtag sollte den Teilnehmern aber insbesondere vermitteln, welche Beiträge die privat und öffentlich finanzierte Reaktorsicherheitsforschung zur Aufklärung der jeweiligen Ereignisabläufe und ihrer sicherheitstechnischen Bedeutung geleistet hat. In diesem Forschungskontext spielen, auch international, die Methoden der so genannten Computational Fluid Dynamics (CFD) eine zunehmende Rolle. Deshalb widmete sich eine Sitzung den Grundlagen, Möglichkeiten und Grenzen von CFD-Methoden. Dabei wurden u.a. Anwendungen zur Borvermischung und zum Verhalten von Mineralwolle im Sumpf präsentiert.

Potential parameters that can handle multi-component oxide glass systems especially boron oxide are very limited in literature. One of the main goals of my dissertation is to develop empirical potentials to simulate multi-component oxide glass systems with boron oxide. Two approaches, both by introducing the composition dependent parameter feature, were taken and both led to successful potentials for boron containing glass systems after extensive testing and fitting. Both potential sets can produce reasonable glass structures of the multi-component oxide glass systems, with structure and properties in good agreement with experimental data. Furthermore, we have tested the simulation settings such as system size and cooling rate effects on the results of structures and properties of MD simulated borosilicate glasses. It was found that increase four-coordinated boron with decreasing cooling rate and system size above 1000 atoms is necessary to produce converged structure. Another application of the potentials is to simulate a six-component nuclear waste glass, international simple glass (ISG), which was for first time simulated using the newly developed parameters. Structural features obtained from simulations agree well with the experimental results. In addition, two series of sodium borosilicate and boroaluminosilicate glasses were simulated with the two sets of potentials to compare and evaluate their applicability and deficiency. Various analyses on the structures and properties such as pair distribution function, total correlation function, coordination number analysis, Qn distribution function, ring size distribution function, vibrational density of states and mechanical properties were performed. This work highlights the challenge of MD simulations of boron containing glasses and the capability of the new potential parameters that enable simulations of wide range of mixed former glasses to investigate new structure features and design of new glass compositions for various applications.