Dissertationen zum Thema „Mixing equations“

This thesis presents numerical investigations of two-dimensional single-phase turbulent jets and bubbly mixing layers using Reynolds-Averaged Navier-Stokes (RANS) equations. The behavior of a turbulent jet confined in a channel depends on the Reynolds number and geometry of the channel which is given by the expansion ratio (channel width to jet thickness) and offset ratio (eccentricity of the jet entrance). Steady solutions to the RANS equations for a two-dimensional turbulent jet injected in the middle of a channel have been obtained. When no entrainment from the channel base is allowed, the flow is asymmetric for a wide range of expansion ratio at high Reynolds number. The jet attaches to one of the channel side walls. The attachment length increases linearly with the channel width for fixed value of Reynolds number. The attachment length is also found to be independent of the (turbulent) jet Reynolds number for fixed expansion ratio. By simulating half of the channel and imposing symmetry, we can construct a steady symmetric solution to the RANS equations. This implies that there are possibly two solutions to the steady RANS equations, one is symmetric but unstable, and the other solution is asymmetric (the jet attaches to one of the side walls) but stable. A symmetric solution is also obtained if entrainment from jet exit plane is permitted. Fearn et al. (Journal of Fluid Mechanics, vol. 121, 1990) studied the laminar problem, and showed that the flow asymmetry of a symmetric expansion arises at a symmetry-breaking bifurcation as the jet Reynolds number is increased from zero. In the present study the Reynolds number is high and the jet is turbulent. Therefore, a symmetry-breaking bifurcation parameter might be the level of entrainment or expansion ratio. The two-dimensional turbulent bubbly mixing layer, which is a multiphase problem, is investigated using RANS based models. Available experimental data show that the spreading rate of turbulent bubbly mixing layers is greater than that of the corresponding single phase flow. The presence of bubbles also increases the turbulence level. The global structure of the flow proved to be sensitive to the void fraction. The present RANS simulations predict this behavior, but different turbulence models give different spreading rates. There is a significant difference in turbulence kinetic energy between numerical predictions and experimental data. The models tested include k-ε, shear-stress transport (SST), and Reynolds stress transport (SSG) models. All tested turbulence models under predict the spreading rate of the bubbly mixing layer, even though they accurately predict the spreading rate for single phase flow. The best predictions are obtained by using SST model.
Master of Science

Nonlinear mixing of two collinear, initially monochromatic, Rayleigh waves propagating in the same direction in an isotropic, nonlinear elastic solid is investigated: analytically, by finite element method simulations and experimentally. In the analytical part, it is shown that only collinear mixing in the same direction fulfills the phase matching condition based on Jones and Kobett 1963 for the resonant generation of the second harmonics, as well as the sum and difference frequency components caused by the interaction of the two fundamental waves. Next, a coupled system of ordinary differential equations is derived based on the Lagrange equations of the second kind for the varying amplitudes of the higher harmonic and combination frequency components of the fundamentals waves. Numerical results of the evolution of the amplitudes of these frequency components over the propagation distance are provided for different ratios of the fundamental wave frequencies. It is shown that the energy transfer is larger for higher frequencies, and that the oscillation of the energy between the different frequency components depends on the amplitudes and frequencies of the fundamental waves. Furthermore, it is illustrated that the horizontal velocity component forms a shock wave while the vertical velocity component forms a pulse in the case of low attenuation. This behavior is independent of the two fundamental frequencies and amplitudes that are mixed. The analytical model is then extended by implementing diffraction effects in the parabolic approximation. To be able to quantify the acoustic nonlinearity parameter, β, general relations based on the plane wave assumption are derived. With these relations a β is expressed, that is analog to the β for longitudinal waves, in terms of the second harmonics and the sum and the difference frequencies. As a next step, frequency and amplitude ratios of the fundamental frequencies are identified, which provide a maximum amplitude of one of the second harmonics as well as the sum or difference frequency components to enhance experimental results. Subsequently, the results of the analytical model are compared to those of finite element method simulations. Two dimensional simulations for small propagation distances gave similar results for analytical and finite element simulations. Consquently. this shows the validity of the analytical model for this setup. In order to demonstrate the feasibility of the mixing technique and of the models, experiments were conducted using a wedge transducer to excite mixed Rayleigh waves and an air-coupled transducer to detect the fundamentals, second harmonics and the sum frequency. Thus, these experiments yield more physical information compared to the case of using a single fundamental wave. Further experiments were conducted that confirm the modeled dependence on the amplitudes of the generated waves. In conclusion, the results of this research show that it is possible to measure the acoustic nonlinearity parameter β to quantify material damage by mixing Rayleigh waves on up to four ways.

[EN] The purpose of the Ph.D. Thesis "Dynamics of strongly continuous semigroups associated to certain differential equations'' is to analyse, from the point of view of functional analysis, the dynamics of solutions of linear evolution equations. These solutions can be represented by a strongly continuous semigroup on an infinite-dimensional Banach space. The aim of our research is to provide global conditions for chaos, in the sense of Devaney, and stability properties of strongly continuous semigroups which are solutions of linear evolution equations. This work is composed of three principal chapters. Chapter 0 is introductory and defines basic terminology and notation used, besides presenting the basic results that we will use throughout this thesis. Chapters 1 and 2 describe, in general way, a strongly continuous semigroup induced by a semiflow in Lebesgue and Sobolev spaces which is a solution of a linear first order partial differential equation. Moreover, some characterizations of the main dynamical properties, including hypercyclicity, mixing, weakly mixing, chaos and stability are given along these chapters. Chapter 3 describes the dynamical properties of a difference equation based on the so-called birth-and-death model and analyses the conditions previously proven for this model improving them by employing a different strategy. The goal of this thesis is to characterize dynamical properties of these kind of strongly continuous semigroups in a general way, whenever possible, and to extend these results to another spaces. Along this memory, these findings are compared with the previous ones given by many authors in recent years.
[ES] La presente memoria "Dinámica de semigrupos fuertemente continuos asociadas a ciertas ecuaciones diferenciales'' es analizar, desde el punto de vista del análisis funcional, la dinámica de las soluciones de ecuaciones de evolución lineales. Estas soluciones pueden ser representadas por semigrupos fuertemente continuos en espacios de Banach de dimensión infinita. El objetivo de nuestra investigación es proporcionar condiciones globales para obtener caos, en el sentido de Devaney, y propiedades de estabilidad de semigrupos fuertemente continuos, los cuales son soluciones de ecuaciones de evolución lineales. Este trabajo está compuesto de tres capítulos principales. El Capítulo 0 es introductorio y define la terminología básica y notación usada, además de presentar los resultados básicos que usaremos a lo largo de esta tesis. Los Capítulos 1 y 2 describen, de forma general, un semigrupo fuertemente continuo inducido por un semiflujo en espacios de Lebesgue y en espacios de Sobolev, los cuales son solución de una ecuación diferencial lineal en derivadas parciales de primer orden. Además, algunas caracterizaciones de las principales propiedades dinámicas, incluyendo hiperciclicidad, mezclante, débil mezclante, caos y estabilidad, se obtienen a lo largo de estos capítulos. El Capítulo 3 describe las propiedades dinámicas de una ecuación en diferencias basada en el llamado modelo de nacimiento-muerte y analiza las condiciones previamente probadas para este modelo, mejorándolas empleando una estrategia diferente. La finalidad de esta tesis es caracterizar propiedades dinámicas para este tipo de semigrupos fuertemente continuos de forma general, cuando sea posible, y extender estos resultados a otros espacios. A lo largo de esta memoria, estos resultados son comparados con los resultados previos dados por varios autores en años recientes.
[CAT] La present memòria "Dinàmica de semigrups fortament continus associats a certes equacions diferencials'' és analitzar, des del punt de vista de l'anàlisi funcional, la dinàmica de les solucions d'equacions d'evolució lineals. Aquestes solucions poden ser representades per semigrups fortament continus en espais de Banach de dimensió infinita. L'objectiu de la nostra investigació es proporcionar condicions globals per obtenir caos, en el sentit de Devaney, i propietats d'estabilitat de semigrups fortament continus, els quals són solucions d'equacions d'evolució lineals. Aquest treball està compost de tres capítols principals. El Capítol 0 és introductori i defineix la terminologia bàsica i notació utilitzada, a més de presentar els resultats bàsics que utilitzarem al llarg d'aquesta tesi. Els Capítols 1 i 2 descriuen, de forma general, un semigrup fortament continu induït per un semiflux en espais de Lebesgue i en espais de Sobolev, els quals són solució d'una equació diferencial lineal en derivades parcials de primer ordre. A més, algunes caracteritzacions de les principals propietats dinàmiques, incloent-hi hiperciclicitat, mesclant, dèbil mesclant, caos i estabilitat, s'obtenen al llarg d'aquests capítols. El Capítol 3 descrivís les propietats dinàmiques d'una equació en diferències basada en el model de naixement-mort i analitza les condicions prèviament provades per aquest model, millorant-les utilitzant una estratègia diferent. La finalitat d'aquesta tesi és caracteritzar propietats dinàmiques d'aquest tipus de semigrups fortament continus de forma general, quan siga possible, i estendre aquests resultats a altres espais. Al llarg d'aquesta memòria, aquests resultats són comparats amb els resultats previs obtinguts per diversos autors en anys recents.
Aroza Benlloch, J. (2015). Dynamics of strongly continuous semigroups associated to certain differential equations [Tesis doctoral no publicada]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/57186
TESIS

This thesis examines chaotic mixing in wavy-type channels and two-layer shallow water flow. For wavy-type channels, the equations of motion for vortices and fluid particles are derived assuming two-dimensional irrotational, incompressible flow. Instantaneous positions of the vortices and particles are determined using Lagrangian tracking, and are conformally mapped to the physical domain. Unsteady vortex motion is analysed, and vortex-induced chaotic mixing in the channels studied. The dynamics of mixing associated with the evolution of the separation bubble, and the invariant manifolds are examined. Mixing efficiencies of the different channel configurations are compared statistically. Fractal enhancement of productivity is identified in the study of auto-catalytic reaction in the wavy channel. For the two-layer shallow water model, an entropy-correction free Roe type two-layer shallow water solver is developed for a hyperbolic system with non-conservative products and source terms. The scheme is well balanced and satisfies the C-property such that smooth steady solutions are second order accurate. Numerical treatment of the wet-dry front of both layers and the loss of hyperbolicity are incorporated. The solver is tested rigorously on a number of 1D and 2D benchmark test cases. For 2D implementation, a dynamically adaptive quadtree grid generation system is adopted, giving results which are in excellent agreement with those on regular grids at a much lower cost. It is also shown that algebraic balancing cannot be applied directly to a two-layer shallow water flow due to the lack of simultaneous referencing for the still water position for both layers. The adaptive two-layer shallow water solver is applied successfully to flow in an idealised tidal channel and to tidal-driven flow in Tampa Bay, Florida. Finally, chaotic advection and particle mixing is studied for wind-induced recirculation in two-layer shallow water basins, as well as Tampa Bay, Florida.

Les explosions sphériques entraînent des perturbations importantes de l'interface entre les produits de détonation et l'air. Ces instabilités jouent un rôle dominant dans la détermination du volume de la "boule de feu". Un calcul sphérique unidimensionnel classique conduit un volume de sphère très inférieur à celui mesuré expérimentalement. De plus, des réactions de post-combustion peuvent avoir lieu dans la zone de mélange, libérant une énergie deux fois supérieur à celle de la détonation, déjà considérable. À une échelle suffisamment petite, on distingue les longueurs d'onde des instabilités et les tailles de jets, mais à une échelle plus globale, on observe une couche de mélange où la forme précise de l'interface n'est plus visible. Les deux phases (produits détonation et de l'air) s'interpénètrent, et par conséquent, l'interface devient une zone de mélange. Pour calculer correctement chacune des instabilités, une approche multidimensionnelle semble s'imposer. Cependant, un grand nombre de cellules est nécessaire pour calculer une structure unique de la zone de mélange. En outre, pour une instabilité isolé, le maillage entraînent des instabilités parasites qui dépendent fortement de la viscosité numérique du schéma utilisé. L'approche multidimensionnelle, basée sur la simulation numérique directe, présente donc des difficultés. En réalité, nous ne voulons pas calculer la forme exacte des instabilités de l'interface, mais seulement l'épaisseur de la couche de mélange et les champs de concentrations des phases dans celle-ci. Ainsi, une approche unidimensionnelle peut être suffisante. L'objectif est d'écrire un modèle unidimensionnel décrivant le phénomène d'interpénétration. Trois modèles ont alors été construits à partir du modèle diphasique de l'Baer et Nunziato (1986). Nous obtenons des résultats intéressants avec les deux premiers sur des problématiques d'épaississement d'interface, mais ils sont insuffisants. Le dernier modèle, qui dérive des deux premiers, a été validé sur des tests d'explosions sphériques.

The relative dispersion of one fluid particle with respect to another is fundamentally related to the transport and mixing of contaminant species in turbulent flows. The most basic consequence of Kolmogorov's 1941 similarity hypotheses for relative dispersion, the Richardson-Obukhov law that mean-square pair separation distance grows with the cube of time at intermediate times in the inertial subrange, is notoriously difficult to observe in the environment, laboratory, and direct numerical simulations (DNS). Inertial subrange scaling in size parameters like the mean-square pair separation requires careful adjustment for the initial conditions of the dispersion process as well as a very wide range of scales (high Reynolds number) in the flow being studied. However, the statistical evolution of the shapes of clusters of more than two particles has already exhibited statistical invariance at intermediate times in existing DNS. This invariance is identified with inertial-subrange scaling and is more readily observed than inertial-subrange scaling for seemingly simpler quantities such as the mean-square pair separation Results from dispersion of clusters of four particles (called tetrads) in large-scale DNS at grid resolutions up to 4096 points in each of three directions and Taylor-scale Reynolds numbers from 140 to 1000 are used to explore the question of statistical universality in measures of the size and shape of tetrahedra in homogeneous isotropic turbulence in distinct scaling regimes at very small times (ballistic), intermediate times (inertial) and very late times (diffusive). Derivatives of fractional powers of the mean-square pair separation with respect to time normalized by the characteristic time scale at the initial tetrad size constitute a powerful technique in isolating cubic time scaling in the mean-square pair separation. This technique is applied to the eigenvalues of a moment-of-inertia-like tensor formed from the separation vectors between particles in the tetrad. Estimates of the proportionality constant "g" in the Richardson-Obukhov law from DNS at a Taylor-scale Reynolds number of 1000 converge towards the value g=0.56 reported in previous studies. The exit time taken by a particle pair to first reach successively larger thresholds of fixed separation distance is also briefly discussed and found to have unexplained dependence on initial separation distance for negative moments, but good inertial range scaling for positive moments. The use of diffusion models of relative dispersion in the inertial subrange to connect mean exit time to "g" is also tested and briefly discussed in these simulations. Mean values and probability density functions of shape parameters including the triangle aspect ratio "w," tetrahedron volume-to-gyration radius ratio, and normalized moment-of-inertia eigenvalues are all found to approach invariant forms in the inertial subrange for a wider range of initial separations than size parameters such as mean-square gyration radius. These results constitute the clearest evidence to date that turbulence has a tendency to distort and elongate multiparticle configurations more severely in the inertial subrange than it does in the diffusive regime at asymptotically late time. Triangle statistics are found to be independent of initial shape for all time beyond the ballistic regime. The development and testing of different schemes for parallelizing the cubic spline interpolation procedure for particle velocities needed to track particles in DNS is also covered. A "pipeline" method of moving batches of particles from processor to processor is adopted due to its low memory overhead, but there are challenges in achieving good performance scaling.

Le phénomène d’interférométrie par réinjection optique se produit lorsqu’une portion de la puissance optique du laser est rétrodiffusée par une cible distante puis réinjectée dans la cavité laser ce qui affecte les propriétés d’émission du laser (fréquence et puissance en particulier). Ce principe résulte alors en un capteur interférométrique compact, auto-aligné et sans contact. Des applications récentes des capteurs par réinjection optique dans les domaines de la microfluidique et de l’acoustique ont montré des résultats prometteurs et ouvert de nouveaux domaines de recherche. Pourtant, dans le cadre de ces applications, l’amplitude du signal est extrêmement faible à cause de la faible amplitude des variations de la puissance rétrodiffusée qui est mesurée. Dans cette thèse, un modèle analytique décrivant la dépendance de l’amplitude du signal issu d’une diode laser monomode au courant d’injection et à la température est développé à partir des équations d’évolution de Lang et Kobayashi. Le modèle a été développé pour toutes les méthodes connues d’acquisition du signal interférométrique par réinjection optique : par la photodiode de monitoring incluse dans le boîtier de la diode laser, par la captation de la puissance optique au moyen d’un photodétecteur externe et par l’amplification de la tension aux bornes de la diode laser elle-même. Le modèle démontre que les signaux des photodiodes et de la tension sont liés à l’efficacité externe de la diode laser, qui elle-même est fonction du courant injecté et de la température. Qui plus est, le modèle prédit une évolution très différente de l’amplitude de ces différents signaux en fonction du courant d’injection ou de la température. Un résultat remarquable, confirmé par une campagne de mesures pour ces trois types de signaux sur une large plage de courants d’injection et de températures. Ainsi ce modèle simple permet une compréhension nouvelle des stratégies de polarisation très différentes de la diode laser permettant d’obtenir une sensibilité optimale du capteur dans les différents schémas d’acquisition du signal. Par ailleurs, les relations entre la phase et l’amplitude des signaux issus des photodiodes externes et de monitoring ont été étudiées sur le plan théorique et expérimental ce qui a permis de révéler des résultats inattendus. À partir du modèle et basé sur des observations expérimentales, une étude critique a été menée sur l’impact de la combinaison des trois signaux dans la stratégie de traitement du signal afin d’améliorer la sensibilité du capteur aux réinjections optiques de faible amplitude
The optical feedback interferometry phenomenon occurs when a portion of the output optical power is back-scattered from a remote target and coupled into the laser cavity to vary the laser’s emission properties (frequency and power mostly). Thus, this scheme results in a compact, self-aligned and contact-less interferometric sensor. Recent applications of optical feedback interferometer in the domains of microfluidics or acoustics have shown promising results and open new fields of researches. However in these applications, the amplitude of the sensing signal is extremely small due to the weakness of the backscattered power changes that are measured. In this thesis, an analytical model that describes the laser injection current and temperature dependence of the optical feedback interferometry signal strength for a single-mode laser diode has been derived from the Lang and Kobayashi rate equations. The model has been developed for all the known signal acquisition methods of the optical feedback interferometry scheme: from the package included monitoring photodiode, by collection of the laser power with an external photodetector and by amplification of the variations in the laser junction voltage. The model shows that both the photodiodes and the voltage signals strengths are related to the laser slope efficiency, which itself is a function of the laser injection current and of the temperature. Moreover, the model predicts different behaviors of the photodiodes and the voltage signal strengths with the change of the laser injection current and the temperature; an important result that has been proven by conducting measurements on all three signals for a wide range of injection current and temperature. Therefore, this simple model provides important insights into the radically different biasing strategies required to achieve optimal sensor sensitivity for the different interferometric signal acquisition schemes. In addition, the phase and amplitude relationships between the external and the in-package photodiode signals have been investigated theoretically and experimentally demonstrating unexpected results. Based on our model and on experimental observations, a critical study has been performed on the impact of the combination of the three signals in the signal processing strategy in order to improve the sensor sensibility to low amplitude optical feedback

Neste trabalho uma nova equação cúbica de estado é proposta baseada no princípio de superposição temperatura-pressão. A equação trata de novas expressões para a determinação dos termos atrativo e co-volume sem dependência de propriedades críticas, podendo ser aplicada a qualquer forma cúbica. Neste estudo foi associada aos parâmetros da equação de Peng-Robinson e é chamada aqui de PR-S. A predição do comportamento pressão-volume-temperatura (PVT) de polímeros puros e o equilíbrio líquidovapor (VLE) de soluções poliméricas foram avaliados. Os resultados se mostraram muito bons quando comparados a dados experimentais. Com base no bom desempenho da nova equação, expandiu-se a aplicação da PR-S para a predição de VLE de misturas envolvendo biodiesel. Para os sistemas estudados a PR-S apresentou uma boa capacidade preditiva frente a outras alternativas, aproximando sua resposta aos dados reais sem a necessidade de ajustes experimentais. Por fim, foi realizado um estudo preliminar de aplicação da equação proposta para sistemas de óleos vegetais com solventes supercríticos. Algumas dificuldades foram encontradas principalmente decorrentes da caracterização dos mesmos através de um único pseudocomponente. Os resultados foram promissores e servirão como base para futuros desenvolvimentos, uma vez que na literatura a maioria dos trabalhos a cerca de misturas de óleos vegetais faz uso de parâmetros de interação binária abrindo mão de modelos puramente preditivos.
In this work a new cubic equation of state (CEOS) is proposed based on the temperaturepressure superposition principle. Called here as PR-S, it has a generic CEOS form with the Peng-Robinson parameters. A temperature-dependent attractive term a(T) is developed along with a new covolume expression, allowing an easy calculation of thermodynamic properties and vapor-liquid equilibrium. Firstly, the new equation was applied to pure polymer and polymer solutions and its results were compared with those of other equations of state and with experimental data. The PR-S equation was also applied to predict the vapor-liquid equilibrium (VLE) of biodiesel related systems and vegetable oils with supercritical solvent mixtures. The results of VLE predictions for polymer and biodiesel systems showed good agreement with experimental data as well as the pressure-volume-temperature (PVT) behavior of pure polymer liquids, attesting the appropriate form of the new equation proposed. For the vegetable oil systems the initial study showed some difficulties raised from the poor caracterization of oils as pseudocomponents. Despite this fact the first outcome was satisfying once there is no work in literature using predictive tools for these kind of mixtures with success.

High explosive charges when detonated ensue in a flow field characterized by several physical phenomena that include blast wave propagation, hydrodynamic instabilities, real gas effects, fluid mixing and afterburn effects. Solid metal particles are often added to explosives to augment the total impulsive loading, either through direct bombardment if inert, or through afterburn energy release if reactive. These multiphase explosive charges, termed as heterogeneous explosives, are of interest from a scientific perspective as they involve the confluence and interplay of various additional physical phenomena such as shock-particle interaction, particle dispersion, ignition, and inter-phase mass, momentum and energy transfer. In the current research effort, chemical explosions in multiphase environments are investigated using a robust, state-of-the-art Eulerian-gas, Lagrangian-solid methodology that can handle both the dense and dilute particle regimes. Explosions into ambient air as well as into aluminum particle clouds are investigated, and hydrodynamic instabilities such as Rayleigh- Taylor and Richtmyer-Meshkov result in a mixing layer where the detonation products mix with the air and afterburn. The particles in the ambient cloud, when present, are observed to pick up significant amounts of momentum and heat from the gas, and thereafter disperse, ignite and burn. The amount of mixing and afterburn are observed to be independent of particle size, but dependent on the particle mass loading and cloud dimensions. Due to fast response times, small particles are observed to cluster as they interact with the vortex rings in the mixing layer, which leads to their preferential ignition/ combustion. The total deliverable impulsive loading from heterogeneous explosive charges containing inert steel particles is estimated for a suite of operating parameters and compared, and it is demonstrated that heterogeneous explosive charges deliver a higher near-field impulse than homogeneous explosive charges containing the same mass of the high explosive. Furthermore, particles are observed to introduce significant amounts of hydrodynamic instabilities in the mixing layer, resulting in augmented fluctuation intensities and fireball size, and different growth rates for heterogeneous explosions compared to homogeneous explosions. For aluminized explosions, the particles are observed to burn in two regimes, and the average particle velocities at late times are observed to be independent of the initial solid volume fraction in the explosive charge. Overall, this thesis provides useful insights on the role played by solid particles in chemical explosions.

We explore the capability of lattice Boltzmann equation (LBE) method for complex fluid flows involving turbulence, mixing, and reaction. In the first study, LBE schemes for binary scalar mixing and multi-component reacting flow with reactions are developed. Simulations of initially non-premixed mixtures yield scalar probability distribution functions that are in good agreement with numerical data obtained from Navier-Stokes (NS) equation based computation. One-dimensional chemically-reacting flow simulation of a premixed mixture yields a flame speed that is consistent with experimentally determined value. The second study involves direct numerical simulation (DNS) and large-eddy simulation (LES) of decaying homogenous isotropic turbulence (HIT) with and without frame rotation. Three categories of simulations are performed: (i) LBE-DNS in both inertial and rotating frames; (ii) LBE-LES in inertial frame; (iii) Comparison of the LBE-LES vs. NS-LES. The LBE-DNS results of the decay exponents for kinetic energy k and dissipation rate ε, and the low wave-number scaling of the energy spectrum agree well with established classical results. The LBE-DNS also captures rotating turbulence physics. The LBE-LES accurately captures low-wave number scaling, energy decay and large scale structures. The comparisons indicate that the LBE-LES simulations preserve flow structures somewhat more accurately than the NS-LES counterpart. In the third study, we numerically investigate the near-field mixing features in low aspect-ratio (AR) rectangular turbulent jets (RTJ) using the LBE method. We use D3Q19 multiple-relaxation-time (MRT) LBE incorporating a subgrid Smagorinsky model for LES. Simulations of four jets which characterized by AR, exit velocity, and Reynolds number are performed. The investigated near-field behaviors include: (1) Decay of mean streamwise velocity (MSV) and inverse MSV; (2) Spanwise and lateral profiles of MSV; (3) Half-velocity width development and MSV contours; and (4) Streamwise turbulence intensity distribution and spanwise profiles of streamwise turbulence intensity. The computations are compared against experimental data and the agreement is good. We capture both unique features of RTJ: the saddle-back spanwise profile of MSV and axis-switching of long axis from spanwise to lateral direction. Overall, this work serves to establish the feasibility of the LBE method as a viable tool for computing mixing, combustion, and turbulence.

Les progrès technologiques récents permettent de mesurer à haute-fréquence les concentrations en ions dissous des eaux de rivières, sur de longues périodes. Ces nouvelles données, bien adaptées aux variations temporelles des débits, permettent aujourd'hui de préciser les liens entre les processus hydrologiques du bassin versant et la chimie du cours d'eau. Cependant, elles nécessitent le développement de méthodes adaptées. Cette thèse tente de répondre aux nouvelles questions qui se posent aujourd’hui: quels modèles et méthodes pouvons-nous utiliser pour exploiter les données haute-fréquences et comment transforment-elles notre connaissance de la qualité chimique des rivières ? Au cours de cette thèse, nous avons adapté différentes méthodes et méthodologies conçues à l'origine pour les données basse / moyenne fréquence et les avons appliquées au jeu de données haute-fréquence du River Lab de l'Observatoire Oracle-Orgeval (France). Pendant de nombreuses années, la taille des jeux de données concentrations-débits ayant été limitée, il était difficile d'analyser de manière détaillée la forme précise de la relation C-Q. Dans de nombreux cas, l’équation de puissance précédée d’une transformation logarithmique, semblait adequate. Aujourd’hui, toute la gamme des relations C-Q à haute-fréquance peut maintenant être incluse dans l'analyse. De cette dernière, comme alternative à la relation de puissance, nous proposons d’utiliser une transformation affine de puissance bilatérale. La séparation d’hydrogramme est peut-être l’un des plus anciens problèmes non résolus de l’hydrologie. Dans la thèse, nous avons utilisé conjointement les méthodes de séparation d’hydrogramme de type filtre numérique (RDF) et une équation de mélange à deux composantes basée sur le bilan de masse (MB). Le but etait d'identifier le paramètre du modèle RDF menant aux paramètres de l’équation de mélange les plus réalistes. Nous montrons que cette approche de couplage RDF-MB fonctionne avec un étalonnage spécifique et sur l'hypothèse simple de deux sources d’écoulement. Pour combiner la relation simple de puissance et le modèle de mélange, nous avons appliqué la transformation affine de puissance bilatérale aux deux composantes de l’équation de mélange, à l’aide d’une procédure d'identification multicritère. Le nouveau modèle combiné améliore considérablement, par rapport aux modèles de puissance et de mélange, la simulation des concentrations dans le cours d'eau. Enfin, nous avons développé une méthodologie pour identifier et quantifier les sources sur la seule base d’une analyse chimique. La nouvelle méthode développée au cours de la thèse, sans aucune hypothèse préalable sur la composition des sources potentielles, nous permet d'analyser la variabilité temporelle des sources chimiques et leur relation avec les différents régimes d'écoulement
Recent technological advances allow measuring high-frequency chemical concentrations in rivers over long periods. These new data sets, well adapted to the temporal variations of discharge, allows us today to specify the links between hydrological processes in catchments and the water stream chemistry. However, they require the development of adapted methods for data treatment. This thesis tries to answer to the following questions: which models and methods can we use to exploit high-frequency measurements and the way they are transforming our knowledge of the chemical water-quality? During the course of this thesis, we adapted different methods and methodologies originally designed for low / medium frequency data and applied then to high-frequency dataset of the River Lab of the Oracle-Orgeval observatory (France). For many years, since the size of the C-Q datasets was limited, it was difficult to analyse in much detail the precise shape of the C-Q relationship. In many cases, the power-law relationship appeared adequate, which explains its popularity, although many additions to the basic relation have been proposed to improve it. With the advent of high-frequency measuring devices, all the range of the relationship can now be included in the analysis. As a progressive alternative to the power law relationship and a log-log transformation, we propose to use a two-sided affine power scaling relationship. Hydrograph separation is perhaps one of the oldest unsolved problems of hydrology. In the thesis we aim to use jointly the Recursive Digital Filter (RDF) and Mass Balance (MB) methods in order to identify the RDF model parameter leading to the most realistic MB parameters. We show that a simple methodology proposed for the hydrograph separation (RDF-MB coupling approach) works, with a specific calibration and with the simple hypothesis of two sources of path flow. To combine the power-law relationship and the two-component mixing model, we applied the two-side affine power scaling relationship to the so-called base flow and quick flow (Cb and Cq) components, with a multicriterion identification procedure. The new combined model significantly improves, compared to power and mixing models, the simulation of stream river concentrations. Last, we develop a methodology for identifying and quantifying sources from a purely chemical point of view. The new method developed here, without any preliminary assumption on the composition of the potential sources, allows us analyzing the temporal variability of the end-member sources and their relationship to the different flow regimes

The present work seeks to fully investigate, describe and characterize the distinct flow regimes existing within a mixing vessel at various rotational speeds. This investigation is computational in nature and simulates the flow within a baffled tank containing a Rushton turbine of the standard configuration. For a Re based on impeller diameter and blade rotational speed (Re â ¡ Ï ND2/μ) the following flow regimes were identified and investigated in detail: Reverse/reciprocating flows at very low Re (<10); stalled flows at low Re (â 10); laminar pumping flow for higher Re and transitional pumping flow (10 squared < Re <10 to the 4th). For the three Re numbers 1, 10 and 28, it was found that for the higher Re number (28), the flow exhibited the familiar outward pumping action associated with radial impellers under turbulent flow conditions. However, as the Re number decreases, the net radial flow during one impeller revolution was reduced and for the lowest Re number a reciprocating motion with negligible net pumping was observed. In order to elucidate the physical mechanism responsible for the observed flow pattern at low Re, the forces acting on a fluid element in the radial direction were analyzed. Based on this analysis, a simplified quasi-analytic model of the flow was developed that gives a satisfactory qualitative, as well as quantitative representation of the flow at very low Re. Investigation of the transitional flow regime (Re â 3000) includes a compilation and characterization of ensemble and turbulent quantities such as the Reynolds stress components, dissipation length η and time scales Ï , as well a detailed investigation of the near-impeller flow and trailing vortex. Calculation and compilation of all terms in the turbulent kinetic energy transport equation was performed (including generation and the illusive turbulent pressure work). Specifically, the most important transport mechanism was turbulent convection/diffusion from the impeller disk-plane/trailing vortex region. Mean flow transport of turbulent kinetic energy was primarily towards the impeller disk-plane and radially outward from the trailing vortex region. The turbulent pressure work was found to partially counteract turbulent convection. Turbulent dissipation followed by turbulent viscous work were found to be the least important mechanism responsible for turbulent transport with both terms being maximized within the vortex region and at the disk-plane down-stream from the vortices.
Ph. D.

L’approximation dite « anélastique » permet de filtrer les ondes acoustiques grâce à un développement asymptotique deséquations de Navier-Stokes, réduisant ainsi le pas en temps moyen, lors de la simulation numérique du développement d’instabilités hydrodynamiques. Ainsi, les équations anélastiques sont établies pour un mélange de deux fluides pour l’instabilité de Rayleigh-Taylor. La stabilité linéaire de l’écoulement est étudiée pour la première fois pour des fluides parfaits, par la méthode des modes normaux, dans le cadre de l’approximation anélastique. Le problème de Stokes issu des équations de Navier-Stokes sans les termes non linéaires (une partie de la poussée d’Archiméde est prise en compte) est défini ; l’éllipticité est démontrée, l’étude des modes propres et l’invariance liée à la pression sont détaillés. La méthode d’Uzawa est étendue à l’anélastique en mettant en évidence le découplage des vitesses en 3D, le cas particulier k = 0 et les modes parasites de pression. Le passage au multidomaine a permis d’établir les conditions de raccord (raccord Co de la pression sans condition aux limites physiques). Les algorithmes et l’implantation dans le code AMENOPHIS sont validés par les comparaisons de l’opérateur d’Uzawa développé en Fortran et à l’aide de Mathematica. De plus des résultats numériques ont été comparés à une expérience avec des fluides incompressibles. Finalement, une étude des solutions numériques obtenues avec les options anélastique et compressible a été menée. L’étude de l’influence de la stratification initiale des deux fluides sur le développement de l’instabilité de Rayleigh-Taylor est amorcée
The « anelastic » approximation allows us to filter the acoustic waves thanks to an asymptotic development of the Navier-Stokes equations, so increasing the averaged time step, during the numerical simulation of hydrodynamic instabilitiesdevelopment. So, the anelastic equations for a two fluid mixture in case of Rayleigh-Taylor instability are established.The linear stability of Rayleigh-Taylor flow is studied, for the first time, for perfect fluids in the anelastic approximation.We define the Stokes problem resulting from Navier-Stokes equations without the non linear terms (a part of the buoyancyis considered) ; the ellipticity is demonstrated, the eigenmodes and the invariance related to the pressure are detailed.The Uzawa’s method is extended to the anelastic approximation and shows the decoupling speeds in 3D, the particular casek = 0 and the spurius modes of pressure. Passing to multidomain allowed to establish the transmission conditions.The algorithms and the implementation in the existing program are validated by comparing the Uzawa’s operator inFortran and Mathematica langages, to an experiment with incompressible fluids and results from anelastic and compressiblenumerical simulations. The study of the influence of the initial stratification of both fluids on the development of the Rayleigh-Taylor instability is initiated

Thesis (Ph.D.)--Case Western Reserve University, 2004
Title from PDF (viewed on 01 October 2009) Department of Mechanical Engineering Includes abstract Includes bibliographical references Available online via the OhioLINK ETD Center

Le développement du modèle prédictif E-PPR78, basé sur une méthode de contribution de groupe, a été entrepris depuis plus de dix ans pour prédire le comportement de systèmes multiconstituants. Ce modèle repose sur l'équation d'état de Peng-Robinson dans sa version de 1978 et les règles de mélanges de Van der Waals. Il utilise un seul paramètre d'interaction binaire, kij, qui dépend de la température. Afin de permettre au modèle E-PPR78 de prédire le comportement du gaz naturel, trois nouveaux groupes sont ajoutés : le monoxyde de carbone, l'hélium et l'argon. Pour cela, il a été nécessaire de former une base de données expérimentales la plus large possible contenant les mesures d'équilibres de phase et d'enthalpies de mélange pour les systèmes binaires constitués par ces trois groupes ainsi que ceux définis dans les études précédentes et présents dans le gaz naturel. Après une description de la classification des diagrammes de phase de Van Konynenburg et Scott, le modèle E-PPR78 est présenté. La troisième partie est consacrée à l'ajout des trois nouveaux groupes au sein du modèle. Les résultats sont obtenus avec une précision satisfaisante. Il apparaît clairement que le modèle E PPR78 est capable de prédire le comportement du gaz naturel dans des conditions de températures et de pressions particulièrement larges
The development of the predictive E-PPR78 model, based on a contribution group method, has been undertaken since ten years to predict accurately the behaviour of multi-component systems. This model lies on the Peng-Robinson equation of state with classical Van der Waals mixing rules. It uses a unique binary interaction parameter, kij, which is temperature dependant. To enable the E-PPR78 model to predict the behavior of natural gases, three new groups are added: carbon monoxide, helium and argon. It was necessary to build an experimental database, as exhaustive as possible, containing phase equilibrium and enthalpies of mixing data for binary systems formed by these groups and those defined in previous studies and present in natural gases. After a description of the classification scheme of Van Konynenburg and Scott, the E-PPR78 model is described. The third part is about the addition of the three new groups to the model. It clearly appears that the E-PPR78 model is able to predict the fluid-phase behavior of natural gases over wide ranges of temperatures and pressures

The accurate description of the turbulence chemistry interactions that can determine chemical conversion rates and flame stability in turbulent combustion modelling is a challenging research area. This thesis presents the development and implementation of a model for the treatment of fluctuations around the conditional mean (i.e., the auto-ignition and extinction phenomenon) of realistic turbulence-chemistry interactions in computational fluid dynamics (CFD) software. The wider objective is to apply the model to advanced combustion modelling and extend the present analysis to larger hydrocarbon fuels and particularly focus on the ability of the model to capture the effects of particulate formation such as soot. A comprehensive approach for modelling of turbulent combustion is developed in this work. A direct quadrature conditional moment closure (DQCMC) method for the treatment of realistic turbulence-chemistry interactions in computational fluid dynamics (CFD) software is described. The method which is based on the direct quadrature method of moments (DQMOM) coupled with the Conditional Moment Closure (CMC) equations is in simplified form and easily implementable in existing CMC formulation for CFD code. The observed fluctuations of scalar dissipation around the conditional mean values are captured by the treatment of a set of mixing environments, each with its pre-defined weight. In the DQCMC method the resulting equations are similar to that of the first-order CMC, and the “diffusion in the mixture fraction space” term is strictly positive and no correction factors are used. Results have been presented for two mixing environments, where the resulting matrices of the DQCMC can be inverted analytically. Initially the DQCMC is tested for a simple hydrogen flame using a multi species chemical scheme containing nine species. The effects of the fluctuations around the conditional means are captured qualitatively and the predicted results are in very good agreement with observed trends from direct numerical simulations (DNS). To extend the analysis further and validate the model for larger hydrocarbon fuel, the simulations have been performed for n-heptane flame using detailed multi species chemical scheme containing 67 species. The hydrocarbon fuel showed improved results in comparison to the simple hydrogen flame. It suggests that higher hydrocarbons are more sensitive to local scalar dissipation rate and the fluctuations around the conditional means than the hydrogen. Finally, the DQCMC is coupled with a semi-empirical soot model to study the effects of particulate formation such as soot. The modelling results show to predict qualitatively the trends from DNS and are in very good agreement with available experimental data from a shock tube concerning ignition delays time. Furthermore, the findings suggest that the DQCMC approach is a promising framework for soot modelling.

Orientador : Martin Aznar
Dissertação (mestrado) - Universidade Estadual de Campinas, Faculdade de Engenharia Quimica
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Resumo: A modelagem e simulação de processos de extração supercrítica requer uma boa predição das condições do equilíbrio entre fases, condições que determinam a maior concentração do líquido ou sólido (soluto) a ser extraído pelo fluido supercrítico (solvente). O problema principal na modelagem dos sistemas que se encontram em processos de extração supercrítica é a grande diferença de tamanho (peso molecular) entre as substâncias envolvidas (soluto e fluido supercrítico) e a baixa concentração do soluto no fluido supercrítico. Atualmente, as regras de mistura em uso não consideram de forma adequada o problema da grande assimetria; portanto, não permitem uma boa predição do equilíbrio entre fases. É proposta uma regra de mistura (Regra Não Quadrática Generalizada) baseada nas regras de mistura clássicas de van der Waals, com modificações nos parâmetros de interação, tanto na constante de energia quanto na de volume. Um parâmetro de interação binário, dependente da concentração, é usado para estimar a constante de energia; outro parâmetro de interação binário, independente da concentração e com um efeito diferenciado sobre o componente mais pesado quando comparado ao fluido supercrítico, é usado para estimar a constante de volume. Este novo arranjo considera como casos particulares os modelos conhecidos de Panagiotopoulos-Reid e Adachi-Sugie, entre outros. A forma não quadrática generalizada proposta tem todas as boas características desses modelos, permitindo maior flexibilidade na correlação dos dados experimentais. Usou-se outra regra de mistura, Regra de Kurihara-Tochigi-Kojima, a qual está baseada na parte residual da energia livre excedente à pressão infinita, atuando diretamente sobre a constante de energia da equação de estado. Os resultados obtidos com as duas regras de misturas citadas anteriormente são comparados com os resultados obtidos da regra modificada de W ong-Sandler e da regra convencional de van der Waals. As regras de mistura descritas anteriormente, junto com as equações cúbicas de estado de Soave-Redlich-Kwong, Peng-Robinson e a equação cúbica de estado generalizada de Patel-Teja-Valderrama, são usadas para descrever o equilíbrio líquidovapor e sólido-vapor em misturas assimétricas binárias (CO2 supercritico + um componente pesado ou produto natural). Neste trabalho foram estimados os parâmetros de interação binários tanto para a modelagem do equilíbrio líquido-vapor dos sistemas binários: CO2 +limoneno, linaloo_ ac. láurico, ac. palmítico, ac. oléico, ac. linoleico, 2-metil-pentanol, 1octanol, l-decanol e a.-pineno, quanto para a modelagem do equilíbrio sólido-vapor dos sistemas binários: CO2 + naftaleno, 2,3-dimetilnaftaleno, 2,6-dimetilnaftaleno, fenantreno,antraceno, p-colesterol, cafeína, p-caroteno e capsaicina. A predição dos parâmetros de interação binários realiza-se usando um método modificado de Marquardt com uma função objetivo que contém a pressão de saturação e a concentração na fase gás para o equilíbrio líquido-vapor e apenas a concentração na fase gás para o equilíbrio sólido-vapor. As sub-rotinas computacionais foram escritas considerando a possibilidade de múltiplas soluções e conseqüentemente, a busca dos parâmetros ótimos realiza-se sob um amplio intervalo de soluções possíveis. Os resultados (desvios na pressão e na fração molar na fase vapor para o ELV e apenas os desvios na fração molar na fase vapor para o ESV) indicam que as regras de mistura NQG e WS modificada permitem predizer melhor o comportamento dos sistemas binários estudados. A influencia das EDEs para uma mesma regra de mistura não é apreciável
Abstract: Modeling and simulation of supercritical extraction processes request a good prediction of conditions of phase equilibrium, conditions that determine the higher concentration of liquid or solid (solute) to be extracted by supercritical fluid (solvent). The main problem in modeling of systems found in supercritica1 extraction processes is the great size difference (molecular weights) between involved substances (solute and supercritical fluid) and low concentration of solute in supercritical fluid. Now, mixing roles in use don't consider of appropriate way the problem of great asymmetry, therefore don't alIow a good prediction of phase equilibrium. A mixing role is proposed (Generalized Non Quadratic Rule), which is based on c1assic mixing rules of van der Waals, with modifications in the interaction parameters, as much in energy constant as in volume constant. A binary interaction parameter, dependent of concentration, is used to estimate energy constant; another binary interaction parameter, independent of concentration and with a differentiated effect on heavier component when compared with supercritical fluid, is used to estimate volume constant. This new arrangement considers as private cases well-known models of Panagiotopoulos-Reid and Adachi-Sugie among others. This generalized non quadratic form has all good characteristics of those models, allowing larger flexibility in correlating experimental data. Other mixing rule was used, Kurihara-Tochigi-Kojima Rule (based on the residual part of the excess free energy to infinite pressure), acting direct1y on energy constant of the state equation. Results obtained with the two mixing roles previously mentioned are compared with obtained results of modified role of Wong-Sandler and conventional role of van der Waals. The mixing roles described previously, joined with the Soave-Redlieh-Kwong and Peng-Robinson's cubic equations of state and the Patel-Teja-Valderrama generalized cubic equation of state, are used to describe liquid-vapor and solid-vapor equilibrium in asymmetrie binary mixtures (supercritical CO2 + heavy component or natural product). In this work were estimated the binary interaction parameters as much for the modeling of liquid-vapor equilibrium of binary systems: COz + limonene, linalool, lauric acid, palmitic acid, oleic acid, linoleic acid, 2-methyl-pentanol, l-octanol, l-decanol and a-pinene, as for modeling of solid-vapor equilibrium of the binary systems: CO2 + naphtalene, 2,3dimethylnaphtalene, 2,6-dimethylnaphtalene, phenanthrene, anthracene, B-eholesterol, caffeine, B-carotene and capsaicin. A Marquardt modified method with a objective function (saturation pressure and vapor phase concentration for liquid-vapor equilibrium and on1y vapor phase concentration for solid-vapor equilibrium) was used to predict binary interaction parameters. The computational subroutines were written considering the possibility of multiple solutions and consequently, the search of the optimum parameters was done on a large interval of possible solutions. Results (deviations in pressure and molar fraction in vapor phase for ELV and on1y deviations in fraction molar in phase vapor for ESV) indicate that mixture roles: NQG and modified WS allow to predict better the behavior of studied binary systems. The influence of EDEs for a same mixture role is not appreciable
Mestrado
Desenvolvimento de Processos Químicos
Mestre em Engenharia Química

Often predictor variables in regression models are measured with errors. This is known as an errors-in-variables (EIV) problem. The statistical analysis of the data ignoring the EIV is called naive analysis. As a result, the variance of the errors is underestimated. This affects any statistical inference that may subsequently be made about the model parameter estimates or the response prediction. In some cases (e.g. quadratic polynomial models) the parameter estimates and the model prediction is biased. The errors can occur in different ways. These errors are mainly classified into classical (i.e. occur in observational studies) or Berkson type (i.e. occur in designed experiments). This thesis addresses the problem of the Berkson EIV and their effect on the statistical analysis of data fitted using linear and nonlinear models. In particular, the case when the errors are dependent and have heterogeneous variance is studied. Both analytical and empirical tools have been used to develop new approaches for dealing with this type of errors. Two different scenarios are considered: mixture experiments where the model to be estimated is linear in the parameters and the EIV are correlated; and bioassay dose-response studies where the model to be estimated is nonlinear. EIV following Gaussian distribution, as well as the much less investigated non-Gaussian distribution are examined. When the errors occur in mixture experiments both analytical and empirical results showed that the naive analysis produces biased and inefficient estimators for the model parameters. The magnitude of the bias depends on the variances of the EIV for the mixture components, the model and its parameters. First and second Scheffé polynomials are used to fit the response. To adjust for the EIV, four different approaches of corrections are proposed. The statistical properties of the estimators are investigated, and compared with the naive analysis estimators. Analytical and empirical weighted regression calibration methods are found to give the most accurate and efficient results. The approaches require the error variance to be known prior to the analysis. The robustness of the adjusted approaches for misspecified variance was also examined. Different error scenarios of EIV in the settings of concentrations in bioassay dose-response studies are studied (i.e. dependent and independent errors). The scenarios are motivated by real-life examples. Comparisons between the effects of the errors are illustrated using the 4-prameter Hill model. The results show that when the errors are non-Gaussian, the nonlinear least squares approach produces biased and inefficient estimators. An extension of the well-known simulation-extrapolation (SIMEX) method is developed for the case when the EIV lead to biased model parameters estimators, and is called Berkson simulation-extrapolation (BSIMEX). BSIMEX requires the error variance to be known. The robustness of the adjusted approach for misspecified variance is examined. Moreover, it is shown that BSIMEX performs better than the regression calibration methods when the EIV are dependent, while the regression calibration methods are preferable when the EIV are independent.

Cette étude porte sur le calcul numérique du champ acoustique rayonné par des écoulements subsoniques turbulents présentant des inhomogénéités de température. Des méthodes hybrides sont développées grâce à un développement de Janzen-Rayleigh des équations de Navier-Stokes. L'écoulement est résolu par un calcul quasi incompressible puis les perturbations acoustiques sont propagées selon deux méthodes : les équations d'Euler linéarisées (EEL) et l'approximation à faible nombre de Mach perturbée (PLMNA). Les méthodes sont validées sur des cas simples puis appliquées à une couche de mélange isotherme et anisotherme en développement spatial.

Les particules de suie (qui sont un type de particules ultrafines) peuvent être produites et émises dans des conditions de combustion riche. Les secteurs comme les transports (routier et aérien), où l'industrie sont des contributeurs significatifs aux émissions de particules. Celles-ci sont habituellement considérées comme des polluants dans la mesure où leur impact négatif sur la santé a été mesuré. Dans certains cas spécifiques comme la production de nanomatériaux, elles peuvent être synthétisées de manière volontaire. Dans les deux cas, une compréhension précise et une capabilité de prédiction de la distribution de tailles de particules (PSD en anglais) sont nécessaires, pour une meilleure conception des chambres de combustion. Dans cette thèse, une méthode innovante est proposée pour la prédiction de l'évolution de la distribution de tailles de particules (PSD). Elle consiste en une approche hybride composée de particules stochastiques représentant une fonction de densité de probabilité (PDF en anglais) et de sections fixes. L'objectif est de résoudre de manière précise le terme source de croissance/oxydation, en traitant le problème de diffusion numérique rencontré par des méthodes sectionnelles classiques. D'autre part, la méthode proposée est moins coûteuse qu'une méthode de Monte Carlo complète. D'abord, le contexte et les motivations de cette thèse sont expliqués. Les concepts et modèles pour les termes sources physiques de suie sont brièvement résumés. Ensuite, l'équation de bilan de population (PBE en anglais) qui pilote l'évolution de la distribution de tailles de particules (PSD), est présentée, ainsi que les différentes classes de méthodes utilisées pour sa résolution. La nouvelle méthode hybride est introduite. Sa précision et son efficacité sont démontrées sur des cas tests analytiques. Enfin, la méthode est appliquée sur une flamme prémélangée d'éthylène
Soot particles (which are one kind of ultra-fine particles) can be produced and emitted in fuel rich combustion conditions. Sectors like road and air transportation, or industry are significant contributors to soot particles emissions. Soot particles are usually considered as a pollutant as their negative impact on health has been assessed. In some specific cases like nanomaterials production, they can be synthesized on purpose. In both cases, accurate understanding and prediction capability of the Particle Size Distribution (PSD) is needed, for a better combustors design. In this thesis, a novel numerical method is proposed to predict the Particle Size Distribution (PSD) evolution. It consists in a hybrid approach featuring stochastic particles representing a Probability Density Function (PDF), and fixed sections. The objective is to solve accurately for the surface growth/oxidation term, mitigating the problem of numerical diffusion encountered in some classical sectional methods. On the other hand, the proposed method is less expensive than a full Monte Carlo method. First, the context and motivation of the thesis are explained. Concepts and models for soot physical source terms are shortly reviewed. Then, the Population Balance Equation (PBE), which drives the evolution of the Particle Size Distribution (PSD), is presented as well as the different classes of numerical methods used for its resolution. Subsequently, the novel hybrid method is introduced. Its accuracy and efficiency are demonstrated on analytical test cases. Finally, the method is applied on a premixed ethylene sooting flame

Orientador: Martin Aznar
Dissertação (mestrado) - Universidade Estadual de Campinas, Faculdade de Engenharia Quimica
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Resumo: Os líquidos iônicos têm recebido considerável interesse devido a seu potencial como solventes projetados, que podem ser adaptados a vários tipos de processos industriais. A razão principal do interesse nos líquidos iônicos como solventes é sua baixa pressão de vapor, a qual minimiza os riscos de exposição e contaminação ambiental. Esta pesquisa visa realizar um estudo completo e sistemático sobre duas regras de mistura utilizando a equação de estado cúbica de Peng-Robinson para correlacionar o equilíbrio líquido-vapor em sistemas contendo líquidos iônicos. O problema principal nesta modelagem é a predição da baixa concentração do líquido iônico na fase vapor.Até o momento são escassas as publicações das propriedades críticas dos líquidos iônicos, motivo pelo qual escolheu-se uma equação com baixa quantidade de parâmetros, como a equação de estado cúbica de Peng-Robinson. Estudou-se o parâmetro dependente da temperatura a(T) e a regra de mistura de van der Waals. Os parâmetros a(T) comparados foram os propostos por Soave (1972) e por Almeida et al. (1991). Nos primeiros testes da modelagem foi utilizada a regra de mistura de van der Waals, mas para melhores resultados utilizou-se a regra de mistura de Wong-Sandler com os modelos UNIQUAC ou NRTL. Desenvolveu-se uma estratégia de modelagem molecular para calcular os parâmetros estruturais de área e volume do modelo UNIQUAC para os líquidos iônicos. Os parâmetros de interação foram calculados independentes da temperatura e concentração. Foram estudadas misturas binárias para descrever o equilíbrio líquido-vapor em altas pressões (CO2 ou CHF3 supercrítico + líquido iônico) e a baixas pressões (hidrocarbonetos + líquidos iônicos). Logo, os parâmetros de interação binária foram utilizados na correlação de sistemas ternários a baixa pressão com a regra de mistura de Wong-Sandler. A estimação dos parâmetros de interação binários foi realizada em um primeiro momento com o método de Levenberg-Marquardt e depois, com melhor sucesso, utilizou-se um algoritmo genético. A função objetivo utilizada contém a pressão do sistema e a composição do líquido iônico na fase gás. Os resultados para a modelagem com a regra de mistura de van der Waals apresentam altos desvios na pressão, mas com a regra de mistura de Wong-Sandler têm-se baixos desvios na pressão e uma baixa concentração do líquido iônico na fase gás até 100 atm. Os resultados mostram uma boa correlação dos sistemas ternários. Foi usado um teste de consistência termodinâmica para o sistema CO2 + hexafluorofosfato de 1-butil-3-metilimidazolio, para o qual há quatro conjuntos de dados conflitantes na literatura. Os resultados mostraram que, um conjunto de dados é termodinamicamente consistente, outro é não inteiramente consistente e os outros dois são termodinamicamente não consistentes
Abstract: The ionic liquids have received considerable interest due to his potential as designer solvents, that can be adapted in several types of industrial processes. The main reason of the interest in the ionic liquid as solvent is his negligible vapor pressure, which decreases the risks of exposition and environmental contamination. This research tries realize a complete and systematic study of two mixing rule in the Peng-Robinson equations of state for correlate and predict the equilibrium liquid-vapor in systems containing ionic liquids. The main problem in modeling the liquid-vapor equilibrium is the prediction of the negligible concentrations of ionic liquid in the phase vapor. Up to the moment the publications of the critical properties of the ionic liquids are scarce, reason for which chose an equation with low amount of parameters, as the cubic equation of state of Peng-Robinson. In this work, was studied the a(T): parameter dependent of the temperature and the mixing rule of van der Waals. The compared a(T): parameters were proposed for Soave 1972) and Almeida et al. (1991). In the first moment of the modeling was used the van der Waals mixing rule, after for good results was used the Wong-Sandler mixing rule with the UNIQUAC or NRTL model. A molecular modeling strategy was used to calculate the volume and surface area parameters of ionic liquids for UNIQUAC. Independent temperature and concentration interaction parameters were calculated. The binary mixtures were studied to describe the liquid-vapor equilibrium included high pressures (CO2 or CHF3 supercritical + ionic liquid) and low pressures (hydrocarbons + ionic liquid). After, the binary interaction parameters were used for correlated the ternary system at low pressure with the Wong-Sandler mixing rule. For evaluating the binary interaction parameters was used in first moment the Levenberg-Marquardt method and after, with best results was used a genetic algorithm. The objective function uses the pressure of the systems and the ionic liquid fraction mol in the gas phase. The results for correlation with van der Waals mixing rule show high deviations in the pressure system, but the Wong-Sandler mixing rule had low deviations in the pressure system and low concentration of the ionic liquid in the gas phase, up to 100 atm. The ternary system can be correlate with acceptable accuracy. A test of thermodynamic consistency was used for a binary system CO2 + 1-n-butyl-3-methylimidazolium hexafluorophosphate, it has four conflicts data set in the literature. The results show one data set thermodynamically consistent, one data set not fully consistent and two data set thermodynamically inconsistent
Mestrado
Desenvolvimento de Processos Químicos
Mestre em Engenharia Química

Ce travail porte sur la modélisation et la simulation d'écoulements réactifs turbulents à chimie non infiniment rapide par une fonction densité de probabilité conjointe. La résolution de l'équation d'évolution temporelle de la PDF conjointe analytiquement ou numériquement est très complexe. En fait, le problème est simplifié en intégrant cette équation dans l'espace des vitesses. On obtient ainsi une approche hybride probabiliste eulérienne lagrangienne. Une méthode de Monte-Carlo est utilisée ensuite, pour simuler cette équation. Dans cette équation, le phénomène de mélange a petite échelle doit être représenté par un modèle. La comparaison d'un nouveau modèle de mélange avec des modèles classiques d'échange avec la moyenne a été faite dans le cas d'une couche de mélange thermique et dans le cas d'une couche de mélange réactive. Les résultats des calculs sont encourageants. La possibilité de l'appliquer à des configurations industrielles complexes 2D axisymétrique (le bluff-body) et 3D (chambre de combustion dextre) est démontrée

L’objectif principal de ce travail de thèse est de développer un modèle thermodynamique de type équation d’état cubique, permettant de prédire avec un maximum de précision les propriétés thermodynamiques des corps purs (des comportements de phases aux propriétés énergétiques - enthalpie, capacité calorifique - en incluant les propriétés volumiques) et des mélanges (équilibres de phases dans les régions sub- et supercritiques, points critiques, propriétés énergétiques, densités …), y compris les plus complexes. Concernant les corps purs tout d’abord : en nous appuyant sur la connaissance acquise par les études publiées pendant près d’un siècle et demi sur les équations d’état cubiques, nous avons identifié deux leviers pour accroître la précision de ces modèles. Le premier concerne la sélection d’une fonction α optimale (cette fonction est une quantité clef apparaissant dans le terme attractif du modèle) dont le bon paramétrage permet de représenter précisément les propriétés à saturation des corps purs, telles que la pression de saturation, l’enthalpie de vaporisation et la capacité calorifique du liquide à saturation. Afin que la fonction α puisse être extrapolée au domaine des hautes températures, nous avons défini les contraintes mathématiques que celle-ci doit respecter. Le second levier est le paramètre de translation volumique, paramètre clef pour la bonne représentation des densités liquides. Ces réflexions et les études associées sont à la base du développement des modèles tc-RK et tc-PR, utilisant une fonction α extrapolable à haute température ainsi qu’un paramètre de translation volumique, garantissant une précision jusqu’alors inégalée des propriétés sub- et supercritiques des corps purs prédites par des équations d’état cubiques. Afin d’étendre les modèles tc-RK et tc-PR aux mélanges, il a été nécessaire de développer des règles de mélange appropriées pour deux paramètres de l’équation d’état des mélanges : le covolume et le paramètre attractif. Des règles de mélanges récemment proposées qui combinent équation d’état et modèle de coefficient d’activité ont été adoptées. Les valeurs optimales des paramètres universels de ces règles de mélange ont été identifiées dans le cadre de cette thèse. Une règle de mélange linéaire pour le paramètre de translation volumique du mélange a été sélectionnée ; il a été prouvé que cette règle de mélange garantit l’invariance des propriétés d’équilibre de phases et des propriétés énergétiques entre les modèles translatés et non translatés. Afin de définir le modèle de coefficient d’activité optimal à intégrer dans la nouvelle règle de mélange, une base de données de 200 systèmes binaires a été développée. Ces systèmes binaires ont été sélectionnés afin d’être représentatifs des différents types d’interactions qui peuvent exister dans les mélanges non électrolytiques. La base de données accorde une place significative aux systèmes dits associés, qui sont certainement parmi les plus difficiles à modéliser par une équation d’état. In fine, cette thèse pose toutes les bases du développement d’une équation d’état cubique des mélanges. Le choix du modèle de coefficient d’activité optimal, la détermination des paramètres d’interactions binaires des 200 systèmes de la base de données et leur prédiction constituent des suites possibles de ce travail
The main objective of this thesis work is to develop a cubic equation of state thermodynamic model able to accurately predict the thermodynamic properties of pure compounds (from phase equilibrium data to energetic properties – enthalpy, heat capacity – and volume properties) and mixtures (phase equilibria in sub- and supercritical regions, critical points, energetic properties, densities…), including the most complex ones. Starting with pure compounds: relying on the knowledge collected all through the years from Van der Waals seminal work about cubic equations of state, we identified two levers to increase cubic-model accuracy. First is the selection of the optimal α function (this function is a key quantity involved in the model attractive term) the proper parameterization of which entails an accurate representation of pure-compound saturation properties such as saturation pressure, enthalpy of vaporization, saturated-liquid heat capacity. In order to safely extrapolate an α functions to the high temperature domain, we defined the mathematical constraints that it should satisfy. The second lever is the volume translation parameter, a key parameter for an accurate description of liquid densities. These studies led to the development of the tc-PR and tc-RK models, using an α function that correctly extrapolates to the high temperature domain so as a volume translation parameter, ensuring the most accurate estimations of pure-compound sub- and supercritical property from a cubic equation of state. In order to extend the tc-PR and tc-RK models to mixtures, it was necessary to develop adequate mixing rules for both equation of state parameters: the covolume and the attractive parameter. Recently proposed mixing rules combining an equation of state and an activity coefficient model have been retained. Optimal values of the mixing rules universal parameters have been identified in the framework of this thesis. A linear mixing rule for the volume translation parameter has been selected; it has been proven that this mixing rule does not change the phase equilibrium and energetic properties when switching from a translated to an untranslated model. In order to define the optimal activity coefficient model to include in the new mixing rule, a 200 binary-system database has been developed. These binary systems have been selected to be representative of the different kinds of interactions that can exist in non-electrolytic mixtures. The database includes in particular systems containing associating compounds, which are certainly among the most difficult ones to model with an equation of state. In fine, this thesis sets all the bases for the development of a cubic equation of state for mixtures. The selection of the optimal activity-coefficient model, the estimation of binary interaction parameters for the 200 binary systems from the database and their prediction are possible continuations of this work

La surveillance des rejets gazeux des installations nucléaires dans l'environnement et de contrôle des dispositifs d'épuration reposent sur des mesures régulières de concentrations des contaminants en sortie de cheminées et dans les réseaux de ventilation. La répartition de la concentration peut être hétérogène au niveau du point de mesure si la distance d'établissement du mélange est insuffisante. La question se pose sur l'évaluation du positionnement des points de piquage et sur l'erreur commise par rapport à la concentration homogène en cas de non-respect de cette distance. Cette étude définit cette longueur dite de « bon mélange » à partir d'expériences menées en laboratoire. Le banc dimensionné pour ces essais a permis de reproduire des écoulements dans des conduits longs circulaire et rectangulaire, comprenant chacun un coude. Une technique de mesure optique a été développée, calibrée puis utilisée pour mesurer la distribution de la concentration d'un traceur injecté dans l'écoulement. Les résultats expérimentaux en conduit cylindrique ont validé un modèle analytique basé sur l'équation de convection-diffusion d'un traceur, et ont permis de proposer des modèles de longueur de bon mélange et de représentativité de points de prélèvement. Dans le conduit à section rectangulaire, les mesures acquises constituent une première base de données sur l'évolution de l'homogénéisation d'un traceur, dans la perspective de simulations numériques explorant des conditions plus réalistes des mesures in situ
Monitoring of gaseous releases from nuclear installations in the environment and air cleaning efficiency measurement are based on regular measurements of concentrations of contaminants in outlet chimneys and ventilation systems. The concentration distribution may be heterogeneous at the measuring point if the distance setting of the mixing is not sufficient. The question is about the set up of the measuring point in duct and the error compared to the homogeneous concentration in case of non-compliance with this distance. This study defines the so-called "well mixing length" from laboratory experiments. The bench designed for these tests allowed to reproduce flows in long circular and rectangular ducts, each including a bend. An optical measurement technique has been developed, calibrated and used to measure the concentration distribution of a tracer injected in the flow. The experimental results in cylindrical duct have validated an analytical model based on the convection-diffusion equation of a tracer, and allowed to propose models of good mixing length and representativeness of sampling points. In rectangular duct, the acquired measures constitute a first database on the evolution of the homogenization of a tracer, in the perspective of numerical simulations exploring more realistic conditions for measurements in situ

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Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior
This dissertation aims to assess the representativeness of the manual chilled mirror analyzer (model II Chanscope 13-1200-CN-2) used for the determination of condensed hydrocarbons of natural gas compared to the indirect methods, based on thermodynamic models equation of state. Additionally, it has been implemented in this study a model for calculating the dew point of natural gas. The proposed model is a modification of the equation of state of Peng-Robinson admits that the groups contribution as a strategy to calculate the binary interaction parameters kij (T) temperature dependence. Experimental data of the work of Brown et al. (2007) were used to compare the responses of the dew point of natural gas with thermodynamic models contained in the UniSim process simulator and the methodology implemented in this study. Then two natural gas compositions were studied, the first being a standard gas mixture gravimetrically synthesized and, second, a mixture of processed natural gas. These experimental data were also compared with the results presented by UniSim process simulator and the thermodynamic model implemented. However, data from the manual analysis results indicated significant differences in temperature, these differences were attributed to the formation of dew point of water, as we observed the appearance of moisture on the mirror surface cooling equipment
O presente trabalho de disserta??o tem por objetivo avaliar a representatividade do analisador manual de espelho refrigerado (Chanscope II modelo 13-1200-C-N-2) usado para a determina??o do condensado de hidrocarbonetos de g?s natural frente aos m?todos indiretos, fundamentados em modelos termodin?micos de equa??o de estado. Adicionalmente, tem sido implementado neste estudo um modelo para c?lculo do ponto de orvalho de g?s natural. O modelo proposto constitui uma modifica??o na equa??o de estado de Peng-Robinson que admite a contribui??o de grupos como estrat?gia para calcular os par?metros de intera??o bin?ria kij(T) com depend?ncia da temperatura. Dados experimentais do trabalho de Brown et al. (2007) foram utilizados para comparar as respostas de ponto de orvalho do g?s natural com os modelos termodin?micos contidos no simulador de processo UniSim e com a metodologia implementada neste estudo. Em seguida, duas composi??es de g?s natural foram estudadas, sendo a primeira uma mistura padr?o de g?s sintetizada gravimetricamente e, a segunda, uma mistura de g?s natural processado. Tais dados experimentais foram tamb?m comparados com os resultados apresentados pelo simulador de processo UniSim e pelo modelo termodin?mico implementado. No entanto, os dados do analisador manual indicaram diferen?as significativas nos resultados de temperaturas, sendo estas diferen?as atribu?das ? forma??o de ponto de orvalho de ?gua, j? que foi observado o aparecimento de umidade sobre a superf?cie do espelho refrigerado do equipamento

La compréhension du fonctionnement des aquifères karstiques est un enjeu considérable au vu des structures complexes de ces réservoirs. La forte hétérogénéité des écoulements induit une grande vulnérabilité de ces milieux et des comportements variés au cours des crues en lien avec différents processus de recharge. Dans le Massif du Jura, les aquifères karstiques constituent la principale ressource en eau potable et posent la question de leur rôle dans la dégradation de la qualité de l'eau observée depuis plusieurs décennies. Cette thèse propose différentes approches complémentaires pour mieux comprendre les dynamiques de crues dans ces aquifères sous diverses conditions hydrologiques. Plusieurs systèmes karstiques du Massif du Jura, présentant des dimensions variables et dominés par des mécanismes de recharges distincts, sont caractérisés à partir de suivis physico-chimiques et hydrochimiques détaillés.Tout d'abord, les différents systèmes sont comparés à l'échelle du cycle hydrologique et à l'échelle saisonnière afin d'identifier les processus de recharge dominants (infiltrations localisées et/ou diffuses) ainsi que les signatures hydrochimiques caractéristiques (arrivées allochtones, autochtones et/ou anthropiques). Une étude comparative de deux systèmes met en avant la forte variabilité saisonnière de la réponse hydrochimique sur un système marqué par une recharge localisée importante. Les différents systèmes sont ensuite analysés à une échelle de temps plus fine afin de mieux comprendre les dynamiques de crues. Une crue intense d'automne a été ainsi comparée à de plus petites crues précédées par des périodes d'étiages importantes et marquées par des signatures hydrochimiques anthropiques significatives. A partir de ces résultats, la méthode EMMA (End-Member Mixing Analysis) est appliquée afin d'établir les principaux pôles hydrochirniques responsables des contributions caractéristiques des différents systèmes. Ensuite, au vu du transport important de matières en suspension au cours des crues dans ces aquifères, une partie de ce travail vise à mieux comprendre le rôle et l'impact de ces matières sur le transport dissous et colloïdal. Les éléments traces métalliques (ETM) sont utilisés afin de caractériser l'origine et la dynamique des transferts. Ils apparaissent alors comme des outils pertinents pour identifier des phénomènes de dépôts et de remobilisation de particules dans le système. Ces dynamiques s'observent à la fois sur le système de Fourbanne marqué par une infiltration localisée importante et sur le petit système du Dahon, caractérisé par une infiltration diffuse.Finalement, afin de mieux comprendre la variabilité spatio-temporelle des interactions qui ont lieu au cours des crues le long du conduit karstique, une nouvelle approche de modélisation est définit. Elle propose l'utilisation des équations de l'onde diffusante et d'advection-diffusion avec la même résolution mathématique (solution analytique d'Hayarni (1951)) en supposant une distribution uniforme des échanges le long du conduit. A partir d'une modélisation inverse, elle permet alors d'identifier et d'estimer les échanges en termes de flux hydriques et de flux massiques entre deux stations de mesure. Cette méthodologie est appliquée sur le système de Fourbanne le long de deux tronçons caractérisant (1) la zone non-saturée et (2) zone non-saturée et saturée. L'analyse de plusieurs crues permet d'observer des dynamiques d'échanges variées sur les deux tronçons. Elle permet ainsi d'établir un schéma de fonctionnement du système soulignant des interactions importantes dans la zone saturée et également le rôle de la zone non-saturée pour le stockage dans le système karstique.Ce travail de thèse propose donc un ensemble d'outils riches et complémentaires pour mieux comprendre les dynamiques de crues et montre l'importance de coupler l'analyse des processus hydrodynamiques et hydrochimiques afin de mieux déchiffrer le fonctionnement de ces aquifères
The understanding of karst aquifer functioning is a major issue, given the complex structures of these reservoirs. The high heterogeneity of the flows induces a high vulnerability of these media and implies distinct behaviours during floods because of various infiltration processes. In the Jura Mountains, karst aquifers constitute the main source of water drinking supply and raise the question of their role in the degradation of water quality observed for several decades. This work uses complementary approaches to better understand the dynamics of floods in aquifers under various hydrological conditions. Several karst systems of the Jura Mountains, varying in size and characterized by distinct recharge processes, are investigated by detailed physico-chemical and hydrochemical monitoring.First, the different systems are compared at the hydrological cycle scale and at the seasonal scale to identify the dominant recharge processes (localized and/or diffuse infiltrations) as well as the characteristic hydrochemical signatures (allochtonous, autochthonous and/or anthropogenic). A comparative study of two systems with distinct recharge processes highlights the high seasonal variability of the hydrochemical response. The different systems are then analysed on a finer time scale to shed light on flood dynamics. An intense autumn flood was thus compared to smaller floods preceded by periods of significant low flow and marked by significant anthropogenic hydrochemical signatures. The EMMA (End-Member Mixing Analysis) method is applied to these results in order to establish the main hydrochemical end-members responsible for the characteristic contributions of the different systems.Then, considering the important transport of suspended matter during floods in these aquifers, part of this work aims to better understand the role and impact of these materials on dissolved and colloidal transport. Metal trace elements (ETM) are used to characterize the origin and transfer dynamics. These are relevant tools to identify the processes of storage and remobilization of the particles in the system. These dynamics are observed both on the Fourbanne system with an important localized infiltration, and on the small Dahon system, characterized by diffuse infiltration.Finally, in order to shed light on the spatio-temporal variability of the interactions that occur along the karst network during floods, a new modelling approach is defined. It is based upon the use of the diffusive wave and advection­diffusion equations with the same mathematical resolution (Hayami's analytical solution (1951)) assuming a uniform distribution of the exchanges along the reach. An inverse modelling approach allows to identify and estimate the exchanges in terms of water flows and solute between two measurement stations. This methodology is applied to the Fourbanne system on two sections characterizing (1) the unsaturated zone and (2) unsaturated and saturated zone. The analysis of several floods highlights the different exchange dynamics on the two sections. It thus makes it possible to establish a functioning scheme of the system, bringing to light the important interactions in the saturated zone and also the storage role of the unsaturated zone in the karst system.This work offers a set of rich and complementary tools to better characterize the dynamics of floods and shows the importance of coupling the analysis of the hydrodynamic and hydrochemical processes to better decipher the functioning of these aquifers

L'objet de ce travail concerne l'analyse et la simulation numérique de la couche de mélange supersonique réactive instationnaire. Le premier chapitre présente le contexte général de l'étude et les problèmes spécifiques abordés. Le modèle physico-chimique comprenant les équations de Navier-Stokes et la cinétique chimique complexe est présenté dans la suite. Le troisième chapitre consiste en une étude comparative de différents schémas numériques de résolution des problèmes de type hyperbolique et présente une validation du code numérique développé autour du schéma TVD Upwind de Harten-Yee. Le traitement numérique des conditions aux limites et plus particulièrement des conditions de non-réflexion est présenté dans le chapitre suivant. Le reste de ce mémoire est consacré à l'interprétation de résultats de calculs de couches de mélange air-hydrogène (dans un premier temps inertes, puis réactives). Dans ce chapitre, une attention particulière a été portée sur l'étude phénoménologique du processus de mélange conditionné par les structures à grandes échelles. Par la suite les problèmes liés à l'interaction de ces structures avec onde de choc oblique sont abordés ; l'influence de ces structures sur le processus d'auto-allumage et sur la flamme qui en résulte est finalement analysée.

We develop a physics-based reduced-order model of the aero-acoustic sound sources in reacting mixing layers as a method for fast and accurate predictions of the radiated sound. Instabilities in low-speed mixing layers are known to be dominated by the traditional Kelvin–Helmholtz (K–H)-type “central” mode, which is expected to be superseded by the “outer” modes as the chemical-reaction-based heat-release modifies the mean density, yielding new peaks in the density-weighted vorticity profiles. Although, these outer modes are known to be of lesser importance in the near-field mixing, how these radiate to the far-field is uncertain, on which we focus primarily, when the mixing layer is supersonic, but also report subsonic cases. On keeping the flow compressibility fixed, the outer modes are realized via biasing the respective mean density of the fast (oxidizer) or slow (fuel) side. In the linearized model that we use, the mean flow are laminar solutions of two-dimensional compressible boundary layers with an imposed composite turbulent spread rate, which we show to correctly predict the growth of instability waves by saturating them earlier, similar to in non-linear calculations, but obtained here via solving the linear parabolized stability equations (PSE). The chemical reaction is modeled via a single-step, single-product overall process which introduces a heat release term in the mean temperature equation. As the flow parameters are varied, modes that are unstable on the slow side are shown to be more sensitive to heat release, potentially exceeding equivalent central modes, as these modes yield relatively compact sound sources with lesser spreading of the mixing layer, when compared to the corresponding fast modes. In contrast, the radiated sound, obtained directly from the PSE solutions, seems to be relatively unaffected by a variation of mixture equivalence ratio, except for a lean mixture which is shown to yield a pronounced effect on the slow mode radiation by reducing its modal growth. For subsonic mixing layers, the sensitivity of central mode is explored, which in addition requires an acoustic analogy based method (e.g. the Lilley–Goldstein equations) to predict the sound from the linearized PSE sources, as used here, unlike in supersonic cases.

We develop a physics-based reduced-order model of the aero-acoustic sound sources in reacting mixing layers as a method for fast and accurate predictions of the radiated sound. Instabilities in low-speed mixing layers are known to be dominated by the traditional Kelvin–Helmholtz (K–H)-type “central” mode, which is expected to be superseded by the “outer” modes as the chemical-reaction-based heat-release modifies the mean density, yielding new peaks in the density-weighted vorticity profiles. Although, these outer modes are known to be of lesser importance in the near-field mixing, how these radiate to the far-field is uncertain, on which we focus primarily, when the mixing layer is supersonic, but also report subsonic cases. On keeping the flow compressibility fixed, the outer modes are realized via biasing the respective mean density of the fast (oxidizer) or slow (fuel) side. In the linearized model that we use, the mean flow are laminar solutions of two-dimensional compressible boundary layers with an imposed composite turbulent spread rate, which we show to correctly predict the growth of instability waves by saturating them earlier, similar to in non-linear calculations, but obtained here via solving the linear parabolized stability equations (PSE). The chemical reaction is modeled via a single-step, single-product overall process which introduces a heat release term in the mean temperature equation. As the flow parameters are varied, modes that are unstable on the slow side are shown to be more sensitive to heat release, potentially exceeding equivalent central modes, as these modes yield relatively compact sound sources with lesser spreading of the mixing layer, when compared to the corresponding fast modes. In contrast, the radiated sound, obtained directly from the PSE solutions, seems to be relatively unaffected by a variation of mixture equivalence ratio, except for a lean mixture which is shown to yield a pronounced effect on the slow mode radiation by reducing its modal growth. For subsonic mixing layers, the sensitivity of central mode is explored, which in addition requires an acoustic analogy based method (e.g. the Lilley–Goldstein equations) to predict the sound from the linearized PSE sources, as used here, unlike in supersonic cases.

Stably stratified flows are common in the environment such as in the atmospheric· boundary layer, the oceans, lakes and estuaries. Understanding mixing and dispersion in these flows is of fundamental importance in applications such as the prediction of pollution dispersion and for weather and climate prediction/models. Mixing efficiency in stratified flows is a measure of the proportion of the turbulent kinetic energy that goes into increasing the potential energy of the fluid by irreversible mixing. This can be important for parameterizing the effects of mixing in stratified flows. In this research, fully resolved direct numerical simulations (DNS) of the Navier-Stokes equations are used to study transient turbulent mixing events. The breaking of internal waves in the atmosphere could be a source of such episodic events in the environment. The simulations have been used to investigate the mixing efficiency (integrated over the duration of the event) as a function of the initial turbulence Richardson number Ri = N2L2/U2, where N is the buoyancy frequency, L is the turbulence length scale, and u is the turbulence velocity scale. Molecular effects on the mixing efficiency have been investigated by varying the Prandtl number Pr = V/K, where v is the viscosity and K is the scalar diffusivity. Comparison of the DNS results with grid turbulence experiments has been carried out. There is broad qualitative agreement between the experimental and DNS results.· However the experiments suggest a maximum mixing efficiency of 6% while our DNS gives values about five times higher. Reasons for this discrepancy are investigated. The mixing efficiency has also been determined using linear theory. It is found that the results obtained for the very stable cases converge on those obtained from DNS suggesting that strongly stratified flows exhibit linear behaviour. Lagrangian analysis of mixing is fundamental in understanding turbulent diffusion and mixing. Dispersion models such as that of Pearson, Puttock & Hunt (1983) are based on a Lagrangian approach. A particle-tracking algorithm (using a cubic spline interpolation scheme following Yeung &Pope, 1988) was developed and incorporated into the DNS code to enable an investigation into the fundamental aspects of mixing and diffusion from a Lagrangian perspective following fluid elements. From the simulations, the ensemble averaged rate of mixing as a function of time indicates clearly that nearly all the mixing in these flows occurs within times of order 3 Vu. The mean square vertical displacement statistics show how the stable stratification severely inhibits the vertical displacement of fluid elements but has no effect on displacements in the transverse direction. This is consistent with the Pearson, Puttock & Hunt model. The important link that asymptotic value of the mean square vertical displacement is a measure of the total irreversible mixing that has occurred in the flow is made. However the results show that the change in density of the fluid elements is only weakly correlated to the density fluctuations during the time when most of the mixing occurs, which contradicts a key modeling assumption of the PPH theory. Improvements to the parameterization of this mixing are investigated. Flow structures in stably stratified turbulence were examined using flow visualization software. The turbulence structure for strong stratification resembles randomly scattered pancakes that are flattened in the horizontal plane. It appears that overturning motions are the main mechanism by which mixing occurs in these flows.
Thesis (M.Sc.Eng.)-University of Natal, Durban, 2002.

博士
國立臺灣大學
化學工程研究所
84
Equations of state are widely employed in the calculations of thermodynamic properties of pure fluids and their mixtures. A proper mixing model is essential to the equation of state methods and many researches have been devoted to this respect. In this study, we developed a new mixing model and applied it in vapor-liquid equilibrium calculations.Two equations of state were used in this work: the Peng-Robinson and the Generalized Flory-Dimer equations. Traditional van der Waals one-fluid mixing rules were usually used in mixture calculations. This method has its disadvantage due to the existence of empirical parameters. In the past twenty years, predictive mixing models which combine the equations of state and excess Gibbs free energy models were proposed in literature. This study compared some of the predictive mixing models in vapor-liquid equilibrium calculations: the Huron-Vidal, the MHV2, and the LCVM models. A modification method which determined the energy parameter of the equation of state by the geometrical average of the Huron-Vidal and the MHV2 methods was suggested in this work. The geometrical average approach gave satisfactory results which are superior to those from the LCVM model. Recently, the Wong-Sandler mixing model was proposed with improved theoretical basis where the quadratic mixing rule of the second virial coefficients was implanted. This study extended the Wong-Sandler mixing rules by introducing a coordination number model from statistical mechanics. in nature.

Competitive-Consecutive and Competitive-Parallel reactions are both mixing sensitive reactions; the yield of desired product from these reactions depends on how fast the reactants are brought together. Recent experimental results have suggested that the mixing effect may depend strongly on the stoichiometry of the reactions. To investigate this, a 1-D, non-dimensional, reaction-diffusion model at the micro-mixing scale has been developed. Assuming constant mass concentration and diffusivities, systems of PDEs have been derived on a mass fraction basis for both types of reactions. A single general Damkhler number and specific dimensionless reaction rate ratios were derived for both reaction schemes. The resulting dimensionless equations were simulated to investigate the effects of mixing, reaction rate ratio and stoichiometry of the reactions. It was found that decreasing the striation thickness and the dimensionless rate ratio maximizes yield for both types of reactions and that the stoichiometry has a considerable effect on yield. All three variables were found to interact strongly. Phase plots showing the interactions between the three variables were developed.

Quesnel Lake, is a deep (511m maximum depth) fjord-type lake in northeast British Columbia, Canada. Mixing processes in the lake exchange deep-water with surface water and contribute to the renewal of surface-water nutrients and oxygenated deep-water. These processes are of great consequence to the lake's trophic dynamics and understanding them will enable better management of the large salmon resources in Quesnel Lake. To better understand large-scale convective processes, a lake-specific equation of state was developed. Water samples were collected at locations around Quesnel Lake and analysed for ionic and non-ionic composition as well as other quantities that are integral to determining the lake's equation of state including pH, alkalinity and specific conductance. A relationship was developed to find lake water salinity from CTD data. Salinity was in turn related to density using a modified form of a general limnological equation of state. The equation of state developed for Quesnel Lake gives densities accurate to ± 0.0018kg/m³ whereas the general equation of state (based on seawater composition) is only accurate to ± 0.0158kg/m³ for Quesnel Lake water samples. The lake-specific equation of state was used to identify gravitational instability in density profiles estimated from CTD data. In order to compare water parcel density within a profile, the hydrostatic pressure effect must be removed. The three quantities that are used for this purpose, potential density, quasi-density and standard density, were compared. Quasi-density was found to be most appropriate for Quesnel Lake's deep water which is near the temperature of maximum density. Quesnel lake water column stability was quantified using the Brunt-Vaisala frequency calculated using quasi-density.
Applied Science, Faculty of
Civil Engineering, Department of
Graduate

This thesis is concerned with the study of parallel mixing of two dissimilar gases under compressible conditions in the confined environment. A number of numerical studies are reported in the literature for the compressible mixing of two streams of gases where (1) both the streams are of similar gases at the same temperatures, (2) both the streams are at different temperatures with similar gases, and (3) dissimilar gases are with nearly equal temperatures. The combination of dissimilar gases at large temperature difference, mixing under compressible conditions, as in the case of scramjet propulsion, has not been adequately addressed numerically. Also many of the earlier studies have used two dimensional numerical simulation and showed good match with the experimental results on mixing layers that are inherently three dimensional in nature. In the present study, both two-dimensional (2-d) and three dimensional (3-d) studies are reported and in particular the effect of side wall on the three dimensionality of the flow field is analyzed, and the reasons of the good match of two dimensional simulations with experimental results have been discussed. Both two dimensional and three dimensional model free simulations have been conducted for a flow configuration on which experimental results are available. In this flow configuration, the mixing duct has a rectangular cross section with height to width ratio of 0.5. In the upper part of the duct hydrogen gas at a temperature of 103 K is injected through a single manifold of two Ludweig tubes and in the lower part of the duct nitrogen gas at a temperature of 2436 K is supplied through an expansion tube, both the gases are at Mach numbers of 3.1 and 4.0 respectively. Measurements in the experiment are limited to wall pressures and heat flux. The choice of this experimental condition gives an opportunity to study the effect of large temperature difference on the mixing of two dissimilar gases with large molecular weights under compressible conditions. Both two dimensional and three dimensional model free simulations are carried out using higher order numerical scheme (4th order spatial and 2nd order temporal) to understand the structure and evolution of supersonic confined mixing layer of similar and dissimilar gases. Two dimensional simulations are carried out by both SPARK (finite difference method) and OpenFOAM (finite volume method based open source software that was specially picked out and put together), while 3D model free simulations are carried out by OpenFOAM. A fine grid structure with higher grid resolution near the walls and shear layer is chosen. The effect of forcing of fluctuations on the inlet velocity shows no appreciable change in the fully developed turbulent region of the flow. The flow variables are averaged after the attainment of statistical steady state established through monitoring the concentration of inert species introduced in the initial guess. The effect of side wall on the flow structure on the mixing layer is studied by comparing the simulation results with and without side wall. Two dimensional simulations show a good match for the growth rate of shear layer and experimental wall pressures. Three dimensional simulations without side wall shows 14% higher growth rate of shear layer than that of two dimensional simulations. The wall pressures predicted by these three dimensional simulations are also lower than that predicted using two dimensional simulations (6%) and experimental (9%) results in the downstream direction of the mixing duct. Three dimensionality of the flow is thought of as a cause for these differences. Simulations with the presence of side wall show that there is no remarkable difference of three dimensionality of the flow in terms of the variables and turbulence statistics compared to the case without side walls. However, the growth rate of shear layer and wall surface pressures matches well with that predicted using two dimensional simulations. It has been argued that this good match in shear layer growth rate occurs due to formation of oblique disturbances in presence of side walls that are considered responsible for the decrease in growth rate in 3-d mixing layers. The wall pressure match is argued to be good because of hindrance from side wall in the distribution of momentum in third direction results in higher wall pressure. The effect of dissimilar gases at large temperature difference on the growth rate reduction in compressible conditions is studied. Taking experimental conditions as baseline case, simulations are carried out for a range of convective Mach numbers. Simulations are also carried out for the same range of convective Mach numbers considering the mixing of similar gases at the same temperature. The normalized growth rates with incompressible counterpart for both the cases show that the dissimilar gas combination with large temperature difference shows higher growth rate. This result confirms earlier stability analysis that predicts increased growth rate for such cases. The growth rate reduction of a compressible mixing layer is argued to occur due to reduced pressure strain term in the Reynolds stress equation. This reduction also requires the pressure and density fluctuation correlation to be very near to unity. This holds good for a mixing layer formed between two similar gases at same temperature. For dissimilar gases at different temperatures this assumption does not hold well, and pressure-density correlation coefficient shows departure from unity. Further analysis of temperature density correlation factor, and temperature fluctuations shows that the changes in density occur predominantly due to temperature effects, than due to pressure effects. The mechanism of density variations is found to be different for similar and dissimilar gases, while for similar gases the density variations are due to pressure variations. For dissimilar gases density variation is also affected by temperature variations in addition to pressure variations. It has been observed that the traditional k-ε turbulence model within the RANS (Reynolds Averaged Navier Stokes) framework fails to capture the growth rate reduction for compressible shear layers. The performance of k-ε turbulence model is tested for the mixing of dissimilar gases at large temperature difference. For the experimental test case the shear layer growth rate and wall pressures show good match with other model free simulations. Simulations are further carried out for a range of convective Mach numbers keeping the mixing gases and their temperatures same. It has been observed that a drop in the growth rate is well predicted by RANS simulations. Further, the compressibility option has been removed and it has been observed that for the density and temperature difference, even for incompressible case, the drop in growth rate exists. This behaviour shows that the decrease in growth rate is mainly due to the interaction of temperature and species mass fraction on density. Also it can be inferred that RANS with k-ε turbulence model is able to capture the compressible shear layer growth rate for dissimilar gases at high temperature difference. The mixing of heat and species is governed by the values of turbulent Prandtl and Schmidt numbers respectively. These numbers have been observed to vary for different flow conditions, while affecting the flow field considerable in the form of temperature and species distribution. Model free simulations are carried out on an incompressible convective Mach number mixing layer, and the results are compared with that of a compressible mixing layer to study the effect of compressibility on the values of turbulent Prandtl / Schmidt numbers. It has been observed that both turbulent Prandtl and Schmidt numbers show an almost constant value in the mixing layer region for incompressible case. While, for a compressible case, both turbulent Prandtl and Schmidt numbers show a continuous variation within the mixing layer. However, the turbulent Lewis number is observed to be near unity for both incompressible and compressible cases. The thesis is composed of 8 chapters. An introduction of the subject with critical and relevant literature survey is presented in chapter 1. Chapter 2 describes the mathematical formulation and assumptions along with solution methodology needed for the simulations. Chapter 3 deals with the two and three dimensional model free simulations of the non reacting mixing layer. The effect of the presence of side wall is studied in chapter 4. Chapter 5 deals with the effect of compressibility on the mixing of two dissimilar gases at largely different temperatures. The performance of k-ε turbulence model is checked for dissimilar gases in Chapter 6. Chapter 7 is concerned with the effect of compressibility on turbulent Prandtl and Schmidt numbers. Finally concluding remarks are presented in chapter 8. The main aim of this thesis is the exploration of parallel mixing of dissimilar gases under compressible conditions for both two and three dimensional cases. The outcome of the thesis is (a) a finding that the presence of sidewall in a mixing duct does not make flow field two dimensional, instead it causes the formation of oblique disturbances and the shear layer growth rate is reduced, (b) that it has been shown that the growth rates of dissimilar gases are affected far more by large temperature difference than by compressibility as in case of similar gases, (c) that the growth rates of compressible shear layers formed between dissimilar gases are better predicted using k-εturbulence model and (d) that for compressible mixing conditions the turbulent Prandtl and Schmidt numbers vary continuously in the mixing layer region necessitating the use of some kind of model instead of assuming constant values.

This thesis is concerned with the study of parallel mixing of two dissimilar gases under compressible conditions in the confined environment. A number of numerical studies are reported in the literature for the compressible mixing of two streams of gases where (1) both the streams are of similar gases at the same temperatures, (2) both the streams are at different temperatures with similar gases, and (3) dissimilar gases are with nearly equal temperatures. The combination of dissimilar gases at large temperature difference, mixing under compressible conditions, as in the case of scramjet propulsion, has not been adequately addressed numerically. Also many of the earlier studies have used two dimensional numerical simulation and showed good match with the experimental results on mixing layers that are inherently three dimensional in nature. In the present study, both two-dimensional (2-d) and three dimensional (3-d) studies are reported and in particular the effect of side wall on the three dimensionality of the flow field is analyzed, and the reasons of the good match of two dimensional simulations with experimental results have been discussed. Both two dimensional and three dimensional model free simulations have been conducted for a flow configuration on which experimental results are available. In this flow configuration, the mixing duct has a rectangular cross section with height to width ratio of 0.5. In the upper part of the duct hydrogen gas at a temperature of 103 K is injected through a single manifold of two Ludweig tubes and in the lower part of the duct nitrogen gas at a temperature of 2436 K is supplied through an expansion tube, both the gases are at Mach numbers of 3.1 and 4.0 respectively. Measurements in the experiment are limited to wall pressures and heat flux. The choice of this experimental condition gives an opportunity to study the effect of large temperature difference on the mixing of two dissimilar gases with large molecular weights under compressible conditions. Both two dimensional and three dimensional model free simulations are carried out using higher order numerical scheme (4th order spatial and 2nd order temporal) to understand the structure and evolution of supersonic confined mixing layer of similar and dissimilar gases. Two dimensional simulations are carried out by both SPARK (finite difference method) and OpenFOAM (finite volume method based open source software that was specially picked out and put together), while 3D model free simulations are carried out by OpenFOAM. A fine grid structure with higher grid resolution near the walls and shear layer is chosen. The effect of forcing of fluctuations on the inlet velocity shows no appreciable change in the fully developed turbulent region of the flow. The flow variables are averaged after the attainment of statistical steady state established through monitoring the concentration of inert species introduced in the initial guess. The effect of side wall on the flow structure on the mixing layer is studied by comparing the simulation results with and without side wall. Two dimensional simulations show a good match for the growth rate of shear layer and experimental wall pressures. Three dimensional simulations without side wall shows 14% higher growth rate of shear layer than that of two dimensional simulations. The wall pressures predicted by these three dimensional simulations are also lower than that predicted using two dimensional simulations (6%) and experimental (9%) results in the downstream direction of the mixing duct. Three dimensionality of the flow is thought of as a cause for these differences. Simulations with the presence of side wall show that there is no remarkable difference of three dimensionality of the flow in terms of the variables and turbulence statistics compared to the case without side walls. However, the growth rate of shear layer and wall surface pressures matches well with that predicted using two dimensional simulations. It has been argued that this good match in shear layer growth rate occurs due to formation of oblique disturbances in presence of side walls that are considered responsible for the decrease in growth rate in 3-d mixing layers. The wall pressure match is argued to be good because of hindrance from side wall in the distribution of momentum in third direction results in higher wall pressure. The effect of dissimilar gases at large temperature difference on the growth rate reduction in compressible conditions is studied. Taking experimental conditions as baseline case, simulations are carried out for a range of convective Mach numbers. Simulations are also carried out for the same range of convective Mach numbers considering the mixing of similar gases at the same temperature. The normalized growth rates with incompressible counterpart for both the cases show that the dissimilar gas combination with large temperature difference shows higher growth rate. This result confirms earlier stability analysis that predicts increased growth rate for such cases. The growth rate reduction of a compressible mixing layer is argued to occur due to reduced pressure strain term in the Reynolds stress equation. This reduction also requires the pressure and density fluctuation correlation to be very near to unity. This holds good for a mixing layer formed between two similar gases at same temperature. For dissimilar gases at different temperatures this assumption does not hold well, and pressure-density correlation coefficient shows departure from unity. Further analysis of temperature density correlation factor, and temperature fluctuations shows that the changes in density occur predominantly due to temperature effects, than due to pressure effects. The mechanism of density variations is found to be different for similar and dissimilar gases, while for similar gases the density variations are due to pressure variations. For dissimilar gases density variation is also affected by temperature variations in addition to pressure variations. It has been observed that the traditional k-ε turbulence model within the RANS (Reynolds Averaged Navier Stokes) framework fails to capture the growth rate reduction for compressible shear layers. The performance of k-ε turbulence model is tested for the mixing of dissimilar gases at large temperature difference. For the experimental test case the shear layer growth rate and wall pressures show good match with other model free simulations. Simulations are further carried out for a range of convective Mach numbers keeping the mixing gases and their temperatures same. It has been observed that a drop in the growth rate is well predicted by RANS simulations. Further, the compressibility option has been removed and it has been observed that for the density and temperature difference, even for incompressible case, the drop in growth rate exists. This behaviour shows that the decrease in growth rate is mainly due to the interaction of temperature and species mass fraction on density. Also it can be inferred that RANS with k-ε turbulence model is able to capture the compressible shear layer growth rate for dissimilar gases at high temperature difference. The mixing of heat and species is governed by the values of turbulent Prandtl and Schmidt numbers respectively. These numbers have been observed to vary for different flow conditions, while affecting the flow field considerable in the form of temperature and species distribution. Model free simulations are carried out on an incompressible convective Mach number mixing layer, and the results are compared with that of a compressible mixing layer to study the effect of compressibility on the values of turbulent Prandtl / Schmidt numbers. It has been observed that both turbulent Prandtl and Schmidt numbers show an almost constant value in the mixing layer region for incompressible case. While, for a compressible case, both turbulent Prandtl and Schmidt numbers show a continuous variation within the mixing layer. However, the turbulent Lewis number is observed to be near unity for both incompressible and compressible cases. The thesis is composed of 8 chapters. An introduction of the subject with critical and relevant literature survey is presented in chapter 1. Chapter 2 describes the mathematical formulation and assumptions along with solution methodology needed for the simulations. Chapter 3 deals with the two and three dimensional model free simulations of the non reacting mixing layer. The effect of the presence of side wall is studied in chapter 4. Chapter 5 deals with the effect of compressibility on the mixing of two dissimilar gases at largely different temperatures. The performance of k-ε turbulence model is checked for dissimilar gases in Chapter 6. Chapter 7 is concerned with the effect of compressibility on turbulent Prandtl and Schmidt numbers. Finally concluding remarks are presented in chapter 8. The main aim of this thesis is the exploration of parallel mixing of dissimilar gases under compressible conditions for both two and three dimensional cases. The outcome of the thesis is (a) a finding that the presence of sidewall in a mixing duct does not make flow field two dimensional, instead it causes the formation of oblique disturbances and the shear layer growth rate is reduced, (b) that it has been shown that the growth rates of dissimilar gases are affected far more by large temperature difference than by compressibility as in case of similar gases, (c) that the growth rates of compressible shear layers formed between dissimilar gases are better predicted using k-εturbulence model and (d) that for compressible mixing conditions the turbulent Prandtl and Schmidt numbers vary continuously in the mixing layer region necessitating the use of some kind of model instead of assuming constant values.

Granular material blending plays an important role in many industries ranging from those that manufacture pharmaceuticals to those producing agrochemicals. The ability to create homogeneous powder blends can be critical to the final product quality. For example, insufficient blending of a pharmaceutical formulation may have serious consequences on product efficacy and safety. Unfortunately, tools for quantitatively predicting particulate blending processes are lacking. Most often, parameters that produce an acceptable degree of blending are determined empirically.

The objective of this work was to develop a validated model for predicting the magnitude and rate of granular material mixing and segregation for binary mixtures of granular material in systems of industrial interest. The model utilizes finite element method simulations to determine the bulk-level granular velocity field, which is then combined with particle-level diffusion and segregation correlations using the advection-diffusion-segregation equation.

An important factor to the success of the finite element method simulation used in the current work is the material constitutive model used to represent the granular flow behavior. In this work, the Mohr-Coulomb elastoplastic (MCEP) model was used. The MCEP model parameters were calibrated both numerically and experimentally and the procedure is described in the current work. Additionally, the particle-level diffusion and segregation correlations are important to the accurate prediction of mixing and segregation rates. The current work derived the diffusion and segregation correlations from published literature and determined a methodology for obtaining the particle diffusion and segregation parameters from experiments.

The utility of this modelling approach is demonstrated by predicting mixing patterns in a rotating drum and Tote blender as well as segregation patterns in a rotating drum and during the discharge of conical hoppers. Indeed, a significant advantage of the current modeling approach compared to previously published models is that arbitrary system geometries can be modeled.

The model predictions were compared with both DEM simulation and experiment results. The model is able to quantitatively predict the magnitude and rate of powder mixing and segregation in two- and three-dimensional geometries and is computationally faster than DEM simulations. Since the numerical approach does not directly model individual particles, this new modeling approach is well suited for predicting mixing and segregation in large industrial-scale systems.

This thesis focuses on the impact of spatially heterogeneous environments on the spatio-temporal behavior of planktonic systems. Specific emphasis placed is on the influence of spatial variations in the strength of random or chaotic movements (diffusion) of the organisms. Interaction between different species is described by ordinary differential equations. In order to describe movements in space, reaction–diffusion or advection–reaction–diffusion systems are studied. Examples are given for different approaches of diffusive motion as well as for the possible effects on the localized biological system. The results are discussed based on their biological and physical meanings. In doing so, different mechanisms are shown which are able to explain events of fast plankton growth near turbulent flows. In general, it is shown that local variation in the strength of vertical mixing can have global effects on the biological system, such as changing the stability of dynamical solutions and generating new spatiotemporal behavior. The thesis consists of five chapters. Three of them have been published in international peer-reviewed scientific journals. Chapter 1. Introduction: This chapter gives a general introduction to the history of plankton modeling and introduces basic ideas and concepts which are used in the following chapters. Chapter 2. Fokker-Planck law of diffusion: The influence of spatially in- homogeneous diffusion on several common ecological problems is analyzed. Dif- fusion is modeled with Fick’s law and the Fokker–Planck law of diffusion. A discussion is given about the differences between the two formalisms and when to use the one or the other. To do this, the discussion starts with a pure diffusion equation, then it turns to a reaction–diffusion system with one logistically growing component which invades the spatial domain. This chapter also provides a look at systems of two reacting components, namely a trimolecular oscillating chemical model system and an excitable predator–prey model. Contrary to Fickian diffusion, spatial inhomogeneities promote spatial and spatiotemporal pattern formation in the case of Fokker–Planck diffusion. A slightly modified version of this chapter has been published in the Journal of Mathematical Biology (Bengfort et al., 2016). Chapter 3. Plankton blooms and patchiness: Microscopic turbulent motions of water have been shown to influence the dynamics of microscopic species. Therefore, the number, stability, and excitability of stationary states in a predator– prey model of plankton species can change when the strength of turbulent motions varies. In a spatial system these microscopic turbulent motions are naturally of different strength and form a heterogeneous physical environment. Spatially neighboring plankton communities with different physical conditions can impact each other due to diffusive coupling. It is shown that local variations in the physical conditions can influence the global system in the form of propagating pulses of high population densities. For this, three local predator–prey models with different local responses to variation in the physical environment are considered. The degree of spatial heterogeneity can, depending on the model, promote or reduce the number of propagating pulses, which can be interpreted as patchy plankton distributions and recurrent blooms. This chapter has been published in the Journal Ecological Complexity (Bengfort et al., 2014). Chapter 4. Advection–reaction–diffusion model: Here, some of the models introduced in chapter 1 and 2 are modified to perform two dimensional spatial simulations including advection, reaction and diffusion. These models include assumptions about turbulent flows introduced in chapter 1. Chapter 5. Competition: Some plankton species, such as cyanobacteria, have an advantage in competition for light compared to other species because of their buoyancy. This advantage can be diminished by vertical mixing in the surround- ing water column. A non–spatial model, based on ordinary differential equations, which accounts for this effect is introduced. The main aim is to show that vertical mixing influences the outcome of competition between different species. Hystersis is possible for a certain range of parameters. Introducing a grazing predator, the system exhibits different dynamics depending on the strength of mixing. In a diffusively coupled horizontal spatial model, local vertical mixing can also have a global effect on the biological system, for instance, destabilization of a locally stable solution, or the generation of new spatiotemporal behavior. This chapter has been published in the Journal Ecological Modelling (Bengfort and Malchow, 2016).

This research investigates the realization of parametric amplification in superconducting circuits and structures where nonlinearity is provided by Josephson junction (JJ) elements. We aim to develop a systematic analysis over JJ-based devices toward design of novel traveling-wave Josephson parametric amplifiers (TW-JPA). Chapters of this thesis fall into three categories: lumped JPA, superconducting periodic structures and discrete Josephson transmission lines (DJTL). The unbiased Josephson junction (JJ) is a nonlinear element suitable for parametric amplification through a four-photon process. Two circuit topologies are introduced to capture the unique property of the JJ in order to efficiently mix signal, pump and idler signals for the purpose of signal amplification. Closed-form expressions are derived for gain characteristics, bandwidth determination, noise properties and impedance for this kind of parametric power amplifier. The concept of negative resistance in the gain formulation is observed. A design process is also introduced to find the regimes of operation for gain achievement. Two regimes of operation, oscillation and amplification, are highlighted and distinguished in the result section. Optimization of the circuits to enhance the bandwidth is also carried out. Moving toward TW-JPA, the second part is devoted to modelling the linear wave propagation in a periodic superconducting structure. We derive closed-form equations for dispersion and s-parameters of infinite and finite periodic structures, respectively. Band gap formation is highlighted and its potential applications in the design of passive filters and resonators are discussed. The superconducting structures are fabricated using YBCO and measured, illustrating a good correlation with the numerical results. A novel superconducting Transmission Line (TL), which is periodically loaded by Josephson junctions (JJ) and assisted by open stubs, is proposed as a platform to realize a traveling-wave parametric device. Using the TL model, this structure is modeled by a system of nonlinear partial differential equations (PDE) with a driving source and mixed-boundary conditions at the input and output terminals, respectively. This model successfully emulates parametric and nonlinear microwave propagation when long-wave approximation is applicable. The influence of dispersion to sustain three non-degenerate phased-locked waves through the TL is highlighted. A rigorous and robust Finite Difference Time Domain (FDTD) solver based on the explicit Lax-Wendroff and implicit Crank-Nicolson schemes has been developed to investigate the device responses under various excitations. Linearization of the wave equation, under small-amplitude assumption, dispersion and impedance analysis is performed to explore more aspects of the device for the purpose of efficient design of a traveling-wave parametric amplifier. Knowing all microwave characteristics and identifying different regimes of operation, which include impedance properties, cut-off propagation, dispersive behaviour and shock-wave formation, we exploit perturbation theory accompanied by the method of multiple scale to derive the three nonlinear coupled amplitude equations to describe the parametric interaction. A graphical technique is suggested to find three waves on the dispersion diagram satisfying the phase-matching conditions. Both cases of perfect phase-matching and slight mismatching are addressed in this work. The incorporation of two numerical techniques, spectral method in space and multistep Adams-Bashforth in time domain, is employed to monitor the unilateral gain, superior stability and bandwidth of this structure. Two types of functionality, mixing and amplification, with their requirements are described. These properties make this structure desirable for applications ranging from superconducting optoelectronics to dispersive readout of superconducting qubits where high sensitivity and ultra-low noise operation is required.