Numerical study of homogeneous and heterogeneous crystal nucleation in colloidal systems

Im Rahmen dieser Arbeit wurden Computersimulationen von Keimbildungs- und Kris\-tallisationsprozessen in rnkolloidalen Systemen durchgef\"uhrt. rnEine Kombination von Monte-Carlo-Simulationsmethoden und der Forward-Flux-Sampling-Technik wurde rnimplementiert, um die homogene und heterogene Nukleation von Kristallen monodisperser Hart\-kugeln zu untersuchen. rnIm m\"a\ss{ig} unterk\"uhlten Bulk-Hartkugelsystem sagen wir die homogenen Nukleationsraten voraus und rnvergleichen die Resultate mit anderen theoretischen Ergebnissen und experimentellen Daten. rnWeiterhin analysieren wir die kristallinen Cluster in den Keimbildungs- und Wachstumszonen, rnwobei sich herausstellt, dass kristalline Cluster sich in unterschiedlichen Formen im System bilden. rnKleine Cluster sind eher l\"anglich in eine beliebige Richtung ausgedehnt, w\"ahrend gr\"o\ss{ere} rnCluster kompakter und von ellipsoidaler Gestalt sind. rn rnIm n\"achsten Teil untersuchen wir die heterogene Keimbildung an strukturierten bcc (100)-W\"anden. rnDie 2d-Analyse der kristallinen Schichten an der Wand zeigt, dass die Struktur der rnWand eine entscheidende Rolle in der Kristallisation von Hartkugelkolloiden spielt. rnWir sagen zudem die heterogenen Kristallbildungsraten bei verschiedenen \"Ubers\"attigungsgraden voraus. rnDurch Analyse der gr\"o\ss{ten} Cluster an der Wand sch\"atzen wir zus\"atzlich den Kontaktwinkel rnzwischen Kristallcluster und Wand ab. rnEs stellt sich heraus, dass wir in solchen Systemen weit von der Benetzungsregion rnentfernt sind und der Kristallisationsprozess durch heterogene Nukleation stattfindet. rn rnIm letzten Teil der Arbeit betrachten wir die Kristallisation von Lennard-Jones-Kolloidsystemen rnzwischen zwei ebenen W\"anden. rnUm die Erstarrungsprozesse f\"ur ein solches System zu untersuchen, haben wir eine Analyse des rnOrdnungsparameters f\"ur die Bindung-Ausrichtung in den Schichten durchgef\"urt. rnDie Ergebnisse zeigen, dass innerhalb einer Schicht keine hexatische Ordnung besteht, rnwelche auf einen Kosterlitz-Thouless-Schmelzvorgang hinweisen w\"urde. rnDie Hysterese in den Erhitzungs-Gefrier\-kurven zeigt dar\"uber hinaus, dass der Kristallisationsprozess rneinen aktivierten Prozess darstellt.

Longitudinal categorical data analysis: A continuous -time Markov chain approach

In this dissertation, we propose a continuous-time Markov chain model to examine the longitudinal data that have three categories in the outcome variable. The advantage of this model is that it permits a different number of measurements for each subject and the duration between two consecutive time points of measurements can be irregular. Using the maximum likelihood principle, we can estimate the transition probability between two time points. By using the information provided by the independent variables, this model can also estimate the transition probability for each subject. The Monte Carlo simulation method will be used to investigate the goodness of model fitting compared with that obtained from other models. A public health example will be used to demonstrate the application of this method. ^

Evaluación de la seguridad al deslizamiento de una presa de fábrica en un cimiento con una familia de discontinuidades y con un criterio de rotura con ley de fluencia no asociada

En España existen del orden de 1,300 grandes presas, de las cuales un 20% fueron construidas antes de los años 60. El hecho de que existan actualmente una gran cantidad de presas antiguas aún en operación, ha producido un creciente interés en reevaluar su seguridad empleando herramientas nuevas o modificadas que incorporan modelos de fallo teóricos más completos, conceptos geotécnicos más complejos y nuevas técnicas de evaluación de la seguridad. Una manera muy común de abordar el análisis de estabilidad de presas de gravedad es, por ejemplo, considerar el deslizamiento a través de la interfase presa-cimiento empleando el criterio de rotura lineal de Mohr-Coulomb, en donde la cohesión y el ángulo de rozamiento son los parámetros que definen la resistencia al corte de la superficie de contacto. Sin embargo la influencia de aspectos como la presencia de planos de debilidad en el macizo rocoso de cimentación; la influencia de otros criterios de rotura para la junta y para el macizo rocoso (ej. el criterio de rotura de Hoek-Brown); las deformaciones volumétricas que ocurren durante la deformación plástica en el fallo del macizo rocoso (i.e., influencia de la dilatancia) no son usualmente consideradas durante el diseño original de la presa. En este contexto, en la presente tesis doctoral se propone una metodología analítica para el análisis de la estabilidad al deslizamiento de presas de hormigón, considerando un mecanismo de fallo en la cimentación caracterizado por la presencia de una familia de discontinuidades. En particular, se considera la posibilidad de que exista una junta sub-horizontal, preexistente y persistente en el macizo rocoso de la cimentación, con una superficie potencial de fallo que se extiende a través del macizo rocoso. El coeficiente de seguridad es entonces estimado usando una combinación de las resistencias a lo largo de los planos de rotura, cuyas resistencias son evaluadas empleando los criterios de rotura no lineales de Barton y Choubey (1977) y Barton y Bandis (1990), a lo largo del plano de deslizamiento de la junta; y el criterio de rotura de Hoek y Brown (1980) en su versión generalizada (Hoek et al. 2002), a lo largo del macizo rocoso. La metodología propuesta también considera la influencia del comportamiento del macizo rocoso cuando este sigue una ley de flujo no asociada con ángulo de dilatancia constante (Hoek y Brown 1997). La nueva metodología analítica propuesta es usada para evaluar las condiciones de estabilidad empleando dos modelos: un modelo determinista y un modelo probabilista, cuyos resultados son el valor del coeficiente de seguridad y la probabilidad de fallo al deslizamiento, respectivamente. El modelo determinista, implementado en MATLAB, es validado usando soluciones numéricas calculadas mediante el método de las diferencias finitas, empleando el código FLAC 6.0. El modelo propuesto proporciona resultados que son bastante similares a aquellos calculados con FLAC; sin embargo, los costos computacionales de la formulación propuesta son significativamente menores, facilitando el análisis de sensibilidad de la influencia de los diferentes parámetros de entrada sobre la seguridad de la presa, de cuyos resultados se obtienen los parámetros que más peso tienen en la estabilidad al deslizamiento de la estructura, manifestándose además la influencia de la ley de flujo en la rotura del macizo rocoso. La probabilidad de fallo es obtenida empleando el método de fiabilidad de primer orden (First Order Reliability Method; FORM), y los resultados de FORM son posteriormente validados mediante simulaciones de Monte Carlo. Los resultados obtenidos mediante ambas metodologías demuestran que, para el caso no asociado, los valores de probabilidad de fallo se ajustan de manera satisfactoria a los obtenidos mediante las simulaciones de Monte Carlo. Los resultados del caso asociado no son tan buenos, ya que producen resultados con errores del 0.7% al 66%, en los que no obstante se obtiene una buena concordancia cuando los casos se encuentran en, o cerca de, la situación de equilibrio límite. La eficiencia computacional es la principal ventaja que ofrece el método FORM para el análisis de la estabilidad de presas de hormigón, a diferencia de las simulaciones de Monte Carlo (que requiere de al menos 4 horas por cada ejecución) FORM requiere tan solo de 1 a 3 minutos en cada ejecución. There are 1,300 large dams in Spain, 20% of which were built before 1960. The fact that there are still many old dams in operation has produced an interest of reevaluate their safety using new or updated tools that incorporate state-of-the-art failure modes, geotechnical concepts and new safety assessment techniques. For instance, for gravity dams one common design approach considers the sliding through the dam-foundation interface, using a simple linear Mohr-Coulomb failure criterion with constant friction angle and cohesion parameters. But the influence of aspects such as the persistence of joint sets in the rock mass below the dam foundation; of the influence of others failure criteria proposed for rock joint and rock masses (e.g. the Hoek-Brown criterion); or the volumetric strains that occur during plastic failure of rock masses (i.e., the influence of dilatancy) are often no considered during the original dam design. In this context, an analytical methodology is proposed herein to assess the sliding stability of concrete dams, considering an extended failure mechanism in its rock foundation, which is characterized by the presence of an inclined, and impersistent joint set. In particular, the possibility of a preexisting sub-horizontal and impersistent joint set is considered, with a potential failure surface that could extend through the rock mass; the safety factor is therefore computed using a combination of strength along the rock joint (using the nonlinear Barton and Choubey (1977) and Barton and Bandis (1990) failure criteria) and along the rock mass (using the nonlinear failure criterion of Hoek and Brown (1980) in its generalized expression from Hoek et al. (2002)). The proposed methodology also considers the influence of a non-associative flow rule that has been incorporated using a (constant) dilation angle (Hoek and Brown 1997). The newly proposed analytical methodology is used to assess the dam stability conditions, employing for this purpose the deterministic and probabilistic models, resulting in the sliding safety factor and the probability of failure respectively. The deterministic model, implemented in MATLAB, is validated using numerical solution computed with the finite difference code FLAC 6.0. The proposed deterministic model provides results that are very similar to those computed with FLAC; however, since the new formulation can be implemented in a spreadsheet, the computational cost of the proposed model is significantly smaller, hence allowing to more easily conduct parametric analyses of the influence of the different input parameters on the dam’s safety. Once the model is validated, parametric analyses are conducting using the main parameters that describe the dam’s foundation. From this study, the impact of the more influential parameters on the sliding stability analysis is obtained and the error of considering the flow rule is assessed. The probability of failure is obtained employing the First Order Reliability Method (FORM). The probabilistic model is then validated using the Monte Carlo simulation method. Results obtained using both methodologies show good agreement for cases in which the rock mass has a nonassociate flow rule. For cases with an associated flow rule errors between 0.70% and 66% are obtained, so that the better adjustments are obtained for cases with, or close to, limit equilibrium conditions. The main advantage of FORM on sliding stability analyses of gravity dams is its computational efficiency, so that Monte Carlo simulations require at least 4 hours on each execution, whereas FORM requires only 1 to 3 minutes on each execution.

Effects of potential models on the adsorption of ethane and ethylene on graphitized thermal carbon black. Study of two-dimensional critical temperature and isosteric heat versus loading

Adsorption of ethylene and ethane on graphitized thermal carbon black and in slit pores whose walls are composed of graphene layers is studied in detail to investigate the packing efficiency, the two-dimensional critical temperature, and the variation of the isosteric heat of adsorption with loading and temperature. Here we used a Monte Carlo simulation method with a grand canonical Monte Carlo ensemble. A number of two-center Lennard-Jones (LJ) potential models are investigated to study the impact of the choice of potential models in the description of adsorption behavior. We chose two 2C-LJ potential models in our investigation of the (i) UA-TraPPE-LJ model of Martin and Siepmann (J. Phys. Chem. B 1998,102, 25692577) for ethane and Wick et al. (J. Phys. Chem. B 2000,104, 8008-8016) for ethylene and (ii) AUA4-LJ model of Ungerer et al. (J. Chem. Phys. 2000,112, 5499-5510) for ethane and Bourasseau et al. (J. Chem. Phys. 2003, 118, 3020-3034) for ethylene. These models are used to study the adsorption of ethane and ethylene on graphitized thermal carbon black. It is found that the solid-fluid binary interaction parameter is a function of adsorbate and temperature, and the adsorption isotherms and heat of adsorption are well described by both the UA-TraPPE and AUA models, although the UA-TraPPE model performs slightly better. However, the local distributions predicted by these two models are slightly different. These two models are used to explore the two-dimensional condensation for the graphitized thermal carbon black, and these values are 110 K for ethylene and 120 K for ethane.

Modeling of Cylindrical Couette Flow of Rarefied Gas Between Rotating Cylinders

Петър Господинов, Добри Данков, Владимир Русинов, Стефан Стефанов - Изследвано е цилиндрично течение на Кует за разреден газ между два въртящи се цилиндъра. Получени са профилите на налягането, скоростта и температурата по метода на прякото статистическо моделиране (DSMC) и чрез числено решаване на уравненията на Навие-Стокс за свиваем флуид. Резултатите сочат много добро съвпадение за малки числа на Кнудсен Kn = 0.02. Показано е, че при различни кинематични гранични условия, газът изостава или избързва спрямо скоростта на стената, или има поведение на твърдо еластично тяло. Получените резултати са важни при решаването на неравнинни, задачи от микрофлуидиката с отчитане на ефектите на кривината.

Implementação de um modelo de erosão para a simulação de carreiras dos Oficiais da Marinha Portuguesa

Em outubro de 2012, a Direção de Análise e Gestão da Informação (DAGI), em colaboração com a Superintendência do Pessoal (SP) e Direção do Pessoal (DP), iniciou o desenvolvimento de um protótipo de simulador, que designou por “Protótipo Fluxo de Carreiras”. Este simulador permite parametrizar diversos fatores que condicionam o desenvolvimento de carreira dos militares e que estão associados a mecanismos reguladores de carreira que se encontram vertidos no Estatuto dos Militares das Forças Armadas (EMFAR). Para cada ano do período de simulação, a situação de cada militar de uma determinada classe é atualizada e são verificadas as condições para a ocorrência de promoções e passagens à reserva. O evento “passagem à reserva” de um militar pode ter origem em regras determinísticas (exemplo: militar atinge a idade limite de passagem à reserva no seu posto) ou em condições estocásticas ou aleatórias (exemplos: óbito, exclusão da promoção, requerer voluntariamente a passagem à reserva, etc.). Estas últimas situações resultam do fenómeno de erosão dos quadros que pode ser observado a partir do histórico de saídas desta natureza. Até 2015, o simulador de carreiras não comtemplava um modelo de erosão, pelo que os resultados disponibilizados (indicadores de fluxo de carreira) dependiam exclusivamente de mecanismos determinísticos. Desta forma estes resultados apresentam uma natureza “pessimista” e com fraca aderência à realidade. O presente trabalho tem como objetivo construir um modelo descritivo da erosãodos militares oficiais da Marinha, tendo por base dados de saídas (excetuando saídas relacionadas com regras determinísticas previstas no EMFAR) no período de 2008 a2015. Para cada classe da categoria de oficiais é estimada uma função de probabilidadecondicional ao tempo de serviço efetivo ou à idade do militar que representa apropensão para um militar sair do quadro antes de ser verificada uma condição determinística. Estas funções foram integradas no simulador de carreiras para que os resultados possam reproduzir a componente de erosão. Usando o método de simulação de Monte Carlo é possível obter a distribuição dos indicadores de fluxo de carreira. Porfim, objetiva-se realizar uma comparação entre uma simulação com fatores estocásticos (com erosão) e uma simulação considerando apenas fatores determinísticos (semerosão). Este trabalho visa refletir o panorama atual da erosão de pessoal na Marinha, permitindo assim melhorar a qualidade das previsões de efetivos ao longo do tempo bem como aumentar a capacidade de intervenção e resposta na identificação e correção antecipada de possíveis estruturações.

Direct Simulation Monte Carlo Method Applied to Aerothermodynamics

An axisymmetric supersonic flow of rarefied gas past a finite cylinder was calculated applying the direct simulation Monte Carlo method. The drag force, the coefficients of pressure, of skin friction, and of heat transfer, the fields of density, of temperature, and of velocity were calculated as function of the Reynolds number for a fixed Mach number. The variation of the Reynolds number is related to the variation of the Knudsen number, which characterizes the gas rarefaction. The present results show that all quantities in the transition regime (Knudsen number is about the unity) are significantly different from those in the hydrodynamic regime, when the Knudsen number is small.

Simulation using the Monte Carlo method

Photocopy. Springfield, Va., Distributed by Clearinghouse for Federal Scientific and Technical Information [1969]

Estimation of the probability of congestion using Monte Carlo method in OPS networks

In networks with small buffers, such as optical packet switching based networks, the convolution approach is presented as one of the most accurate method used for the connection admission control. Admission control and resource management have been addressed in other works oriented to bursty traffic and ATM. This paper focuses on heterogeneous traffic in OPS based networks. Using heterogeneous traffic and bufferless networks the enhanced convolution approach is a good solution. However, both methods (CA and ECA) present a high computational cost for high number of connections. Two new mechanisms (UMCA and ISCA) based on Monte Carlo method are proposed to overcome this drawback. Simulation results show that our proposals achieve lower computational cost compared to enhanced convolution approach with an small stochastic error in the probability estimation

Étude des artefacts en tomodensitométrie par simulation Monte Carlo

En radiothérapie, la tomodensitométrie (CT) fournit l’information anatomique du patient utile au calcul de dose durant la planification de traitement. Afin de considérer la composition hétérogène des tissus, des techniques de calcul telles que la méthode Monte Carlo sont nécessaires pour calculer la dose de manière exacte. L’importation des images CT dans un tel calcul exige que chaque voxel exprimé en unité Hounsfield (HU) soit converti en une valeur physique telle que la densité électronique (ED). Cette conversion est habituellement effectuée à l’aide d’une courbe d’étalonnage HU-ED. Une anomalie ou artefact qui apparaît dans une image CT avant l’étalonnage est susceptible d’assigner un mauvais tissu à un voxel. Ces erreurs peuvent causer une perte cruciale de fiabilité du calcul de dose. Ce travail vise à attribuer une valeur exacte aux voxels d’images CT afin d’assurer la fiabilité des calculs de dose durant la planification de traitement en radiothérapie. Pour y parvenir, une étude est réalisée sur les artefacts qui sont reproduits par simulation Monte Carlo. Pour réduire le temps de calcul, les simulations sont parallélisées et transposées sur un superordinateur. Une étude de sensibilité des nombres HU en présence d’artefacts est ensuite réalisée par une analyse statistique des histogrammes. À l’origine de nombreux artefacts, le durcissement de faisceau est étudié davantage. Une revue sur l’état de l’art en matière de correction du durcissement de faisceau est présentée suivi d’une démonstration explicite d’une correction empirique.

An efficient scheme for the evaluation of coding performance of high speed links incorporating joint error behaviour based on Monte Carlo Method

While channel coding is a standard method of improving a system’s energy efficiency in digital communications, its practice does not extend to high-speed links. Increasing demands in network speeds are placing a large burden on the energy efficiency of high-speed links and render the benefit of channel coding for these systems a timely subject. The low error rates of interest and the presence of residual intersymbol interference (ISI) caused by hardware constraints impede the analysis and simulation of coded high-speed links. Focusing on the residual ISI and combined noise as the dominant error mechanisms, this paper analyses error correlation through concepts of error region, channel signature, and correlation distance. This framework provides a deeper insight into joint error behaviours in high-speed links, extends the range of statistical simulation for coded high-speed links, and provides a case against the use of biased Monte Carlo methods in this setting

Estimation of the probability of congestion using Monte Carlo method in OPS networks

In networks with small buffers, such as optical packet switching based networks, the convolution approach is presented as one of the most accurate method used for the connection admission control. Admission control and resource management have been addressed in other works oriented to bursty traffic and ATM. This paper focuses on heterogeneous traffic in OPS based networks. Using heterogeneous traffic and bufferless networks the enhanced convolution approach is a good solution. However, both methods (CA and ECA) present a high computational cost for high number of connections. Two new mechanisms (UMCA and ISCA) based on Monte Carlo method are proposed to overcome this drawback. Simulation results show that our proposals achieve lower computational cost compared to enhanced convolution approach with an small stochastic error in the probability estimation

Measuring departures from Hardy-Weinberg: a Markov chain Monte Carlo method for estimating the inbreeding coefficient

Many well-established statistical methods in genetics were developed in a climate of severe constraints on computational power. Recent advances in simulation methodology now bring modern, flexible statistical methods within the reach of scientists having access to a desktop workstation. We illustrate the potential advantages now available by considering the problem of assessing departures from Hardy-Weinberg (HW) equilibrium. Several hypothesis tests of HW have been established, as well as a variety of point estimation methods for the parameter which measures departures from HW under the inbreeding model. We propose a computational, Bayesian method for assessing departures from HW, which has a number of important advantages over existing approaches. The method incorporates the effects-of uncertainty about the nuisance parameters--the allele frequencies--as well as the boundary constraints on f (which are functions of the nuisance parameters). Results are naturally presented visually, exploiting the graphics capabilities of modern computer environments to allow straightforward interpretation. Perhaps most importantly, the method is founded on a flexible, likelihood-based modelling framework, which can incorporate the inbreeding model if appropriate, but also allows the assumptions of the model to he investigated and, if necessary, relaxed. Under appropriate conditions, information can be shared across loci and, possibly, across populations, leading to more precise estimation. The advantages of the method are illustrated by application both to simulated data and to data analysed by alternative methods in the recent literature.

Combining Monte Carlo methods with coherent wave optics for the simulation of phase-sensitive X-ray imaging

Phase-sensitive X-ray imaging shows a high sensitivity towards electron density variations, making it well suited for imaging of soft tissue matter. However, there are still open questions about the details of the image formation process. Here, a framework for numerical simulations of phase-sensitive X-ray imaging is presented, which takes both particle- and wave-like properties of X-rays into consideration. A split approach is presented where we combine a Monte Carlo method (MC) based sample part with a wave optics simulation based propagation part, leading to a framework that takes both particle- and wave-like properties into account. The framework can be adapted to different phase-sensitive imaging methods and has been validated through comparisons with experiments for grating interferometry and propagation-based imaging. The validation of the framework shows that the combination of wave optics and MC has been successfully implemented and yields good agreement between measurements and simulations. This demonstrates that the physical processes relevant for developing a deeper understanding of scattering in the context of phase-sensitive imaging are modelled in a sufficiently accurate manner. The framework can be used for the simulation of phase-sensitive X-ray imaging, for instance for the simulation of grating interferometry or propagation-based imaging.

3D Direct Simulation Monte Carlo Modelling of the Inner Gas Coma of Comet 67P/Churyumov-Gerasimenko: A Parameter Study

Direct Simulation Monte Carlo (DSMC) is a powerful numerical method to study rarefied gas flows such as cometary comae and has been used by several authors over the past decade to study cometary outflow. However, the investigation of the parameter space in simulations can be time consuming since 3D DSMC is computationally highly intensive. For the target of ESA's Rosetta mission, comet 67P/Churyumov-Gerasimenko, we have identified to what extent modification of several parameters influence the 3D flow and gas temperature fields and have attempted to establish the reliability of inferences about the initial conditions from in situ and remote sensing measurements. A large number of DSMC runs have been completed with varying input parameters. In this work, we present the simulation results and conclude on the sensitivity of solutions to certain inputs. It is found that among cases of water outgassing, the surface production rate distribution is the most influential variable to the flow field.