O presente trabalho versa sobre a modelagem de uma chama turbulenta difusiva usando a técnica de simulação de grandes estruturas turbulentas (LES), juntamente com o modelo termo-químico de folha de chama (flame sheet model) e o conceito de fração de mistura como escalar conservativo. Este trabalho também é pioneiro de utilização de LES com reação química no Brasil, podendo colaborar para o desenvolvimento desta técnica na área de combustão. O trabalho consiste na construção e validação das rotinas computacionais de um código CFD, baseado em LES e com flexibilidade para uma futura utilização de cinética química detalhada de combustão (EDC/ISAT), para casos complexos onde modelos mais simples, como a fração de mistura, são falhos. O programa será validado em uma chama de difusão turbulenta não-confinada de metano (CH4), para a qual existem dados experimentais na literatura [61,62] e utilizados pela comunidade acadêmica em excelência (Stanford, TU-Darmstadt, Imperial College, Cornell University etc). As características da implementação numérica do código permitirão sua expansão futura para outras aplicações em: queima de combustíveis líquidos, combustão em câmaras fechadas e fornalhas com a inclusão de modelo de radiação. / The present work is about modeling a diffusive turbulent flame using the Large-Eddy Simulation approach (LES) and the Flame Sheet model as the chemical model with the mixture fraction concept as the conservative scalar. This work is pioneer in the sense of using LES and reactive flow in Brazil, making possible the development for LES techniques in the combustion area. The work is intended to construct and validate a CFD code based on LES and with future flexibility for a more detailed combustion chemical model (EDC/ISAT) for complex flows, where simple models are failed, like the mixture fraction. The program will be validated for a turbulent diffusion methane (CH4) flame not confined, which there are some experimental data on the specialized literature [61,62], and commonly used by the academic community (Stanford, TU-Darmstadt, Imperial College, Cornell University etc). The features of the numerical code implementation will make possible future expansion of its use in other applications: liquid fuel burning, combustion chambers and ovens with the radiation model inclusion.

Turbulent combustion has a profound effect on the way we live our lives; homes and businesses predominantly rely on power generated by burning some form of fuel, and the vast majority of transport of passengers and cargo are driven by combustion. Fossil fuels remain readily available and relatively cheap, and so will continue to power the modern world for the foreseeable future. Combustion of fossil fuels produces emissions that detrimentally affect air quality, particularly in highly-populated cities, and are also widely believed to be contributing to global climate change. Consequently, increasing attention is being focused on alternative fuels, increased efficiency and reduced emissions. One alternative fuel is hydrogen, which introduces challenges in end-usage, storage and safety that are not encountered with more conventional fuels. Advances in computational power and software technology means that numerical simulation has a growing role in the development of combustors and safety evaluation. Despite these advances, many challenges remain; the broad range of time and length scales involved are coupled with complex thermodynamics and chemistry on top of turbulent fluid mechanics, which means that detailed simulations of even relatively-simple burners are still prohibitively expensive. Engineering turbulent flame models are required to reduce computational expense, and the challenge is to retain as much of the flow physics as possible. Furthermore, the choice of numerical approach has a significant effect on the quality of simulation, and different target applications place different demands on the numerical scheme. In the case of hydrogen explosion, the approach needs to be able to capture a range of physical behaviours including turbulence, low-speed deflagration, high-speed shock waves and potentially detonations. One such numerical approach that has enjoyed widespread success is finite volumes schemes based on the Godunov method. These methods perform well at all speeds, and have positive shock-capturing capability, but recent studies have demonstrated difficulties with numerical stability for more complex thermodynamics, specifically in the case of fully-conservative methods for multi-component fluids with varying thermodynamic properties. A recent development is the so-called double-flux method, which retains many of the positive properties of the fully-conservative approaches and does not suffer from the same numerical instabilities, but is quasi-conservative and involves additional computational expense. The present work consolidates the state-of-the-art in the literature, and considers two equation sets, based on mass fraction and volume fraction, respectively, along with fully-conservative and quasiconservative schemes. Comprehensive validation and evaluation of the different approaches is presented. It was found that both quasi-conservative approaches performed well, with a better conservative behaviour for the quasi-conservative volume fraction, but a better stability for the quasi-conservative mass fraction. Finally, the numerical tool developed is applied to turbulent combustion of premixed hydrogen in the context of the semi-confined experiments from the University of Sydney. The LES results showed an good overall agreement with the experimental data, and the critical parameters such as overpressure and flame speed where globally well captured, highlighting the large potential of LES for safety analysis.

Après plus de 50 ans de recherche, l'intérêt de la simulation des grandes échelles pour la simulation des écoulements instationnaires a été largement démontré et cette méthode est aujourd'hui utilisée pour une grande variété d'applications industrielles. Plusieurs classes de modèles sous-maille ont été proposées dont celle très connue des modèles de viscosité sous-maille souvent préférée pour sa simplicité et sa robustesse. Leur formulation comporte un coefficient qui doit être ajusté pour chaque type d'écoulement et qui a été analysé pour des géométries simples. L'objectif de ce travail est de réaliser des analyses a-priori de ces modèles dans un canal plan et un canal convergent-divergent à relativement grand nombre de Reynolds. Les influences du type de filtre et de la largeur du filtre sont systématiquement abordées pour chacune des statistiques. Le transfert d'énergie sous-maille et la dissipation sous-maille sont tout d'abord étudiés. Ensuite, les coefficients des modèles Smagorinsky, Smagorinsky dynamique, WALE et du modèle Sigma nouvellement proposé sont estimés a-priori. Il est démontré que les coefficients des quatre modèles sont non-homogènes dans le domaine de simulation et sont largement affectés par le gradient de pression adverse, principalement dans la zone de recirculation. Enfin, les corrélations entre les quantités exactes et leurs équivalents modélisés sont examinées. Les résultats montrent un faible niveau de prédiction des modèles sous-maille et une grande variabilité des quantités modélisées dans les régions de fort gradient de pression adverse. Ceci peut expliquer les difficultés pour obtenir de bons résultats LES dans une telle configuration / After more than 50 years of investigation, Large Eddy Simulation has demonstrated its benefit for unsteady flow simulation and is currently applied in a wide variety of engineering applications. Several classes of subgrid scale models were proposed, including the well known eddy viscosity models, usually preferred because of their simplicities and robustness. The formulation of these models includes a coefficient which needs to be analyzed for each flow configuration and which has been investigated in simple geometries.The aim of the present work is to perform a-priori analysis of subgrid scale models in plane channel flow and in a converging-diverging channel flow at fairly large Reynolds number.The influences of the filter type and filter width are systematically addressed in analyses of all statistics. The SGS energy transfer and energy dissipation are firstly analyzed.Then, the a priori estimate of the coefficients of subgrid scale models, including the standard Smagorinsky, Dynamic Smagorinsky, the WALE and the new updated sigma models, are investigated in detail. It is shown that, the coefficients of the four models are non-homogeneous in the simulation domain and are largely affected by the adverse pressure gradient, especially in the recirculation region. Finally, the correlations between the exact quantities and their counterparts modeled by the subgrid scale models with respect to three criteria are explored. The results show a low predictability of subgrid scale models and a strong variability of the modeled quantities in the region of strong adverse pressure gradient. This may explain the difficulty to obtain accurate LES results in such flow configuration

This thesis investigates turbulent wall-bounded flows using the Smoothed Particle Hydrodynamics (SPH) method. The first part focuses on the SPH method itself in the context of the Navier-Stokes equations with a special emphasis on wall boundary conditions. After discussing classical wall boundary conditions a detailed introduction to unified semi-analytical wall boundary conditions is given where the key parameter is a renormalization factor that accounts for the truncated kernel support in wall-bounded flows. In the following chapter it is shown that these boundary conditions fulfill energy conservation only approximately. This leads to numerical noise which, interpreted as form of Brownian motion, is treated using an additional volume diffusion term in the continuity equation where it is shown to be equivalent to an approximate Riemann solver. Two extensions to the boundary conditions are presented dealing with variable driving forces and a generalization to Robin type and arbitrary-order interpolation. Two modifications for freesurface flows are then presented, one for the volume diffusion term and the other for the algorithm that imposes Robin boundary conditions. The variable driving force is validated using a Poiseuille flow and the results indicate an error which is five orders of magnitude smaller than with the previous formulation. Discretising the wave equation with Robin boundary conditions proves that these are correctly imposed and that increasing the order of the interpolation decreases the error. The two modifications for flows under the influence of external forces significantly reduce the error at the free-surface. Finally, a dam break over a wedge demonstrates the capabilities of all the proposed modifications. With the aim of simulating turbulent flows in channels, the thesis moves on to extending the unified semi-analytical wall-boundary conditions to three dimensions. The thesis first presents the consistent computation of the vertex particle mass. Then, the computation of the kernel renormalization factor is considered, which in 3-D consists of solving an integral over a two dimensional manifold where the smoothing kernel intersects the boundary. Using a domain decomposition algorithm special integration areas are obtained for which this integral can be solved for the 5 th -order Wendland kernel. This algorithm is successfully applied to several validation cases including a dam break with an obstacle which show a significant improvement compared to other approximative methods and boundary conditions. The second part of this thesis investigates turbulent flows, in particular turbulent channel flow. This test case is introduced in detail showing both the physical properties as well as established numerical methods such as direct numerical simulation (DNS) and large eddy simulation (LES). In the penultimate chapter several SPH simulations of the turbulent channel flow are shown. The first section deals with a quasi DNS of the minimal-flow unit, a channel flow with a minimal domain size to sustain turbulent flow structures. The Eulerian statistics are compared to literature and show good agreement except for some wall-normal quantities. Furthermore, preliminary Lagrangian statistics are shown and compared to results obtained from a mesh-based DNS. The final simulation shows a LES of a full-sized channel at Reynolds number Re τ = 1000. The Eulerian statistics are compared to literature and the discrepancies found are explained using simulations of the Taylor-Green vortex, indicating that the momentum is not transferred appropriately due to an unresolved velocity-pressure-gradient tensor.

This work evaluates the capabilities of the RANS and LES techniques for the simulation of high speed reacting flows. These methods are used to gain further insight into the physics encountered and regimes present in supersonic combustion. The target application of this research is the scramjet engine, a propulsion system of great promise for efficient hypersonic flight. In order to conduct this work a new highly parallelised code, PULSAR, is developed. PULSAR is capable of simulating complex chemistry combustion in highly compressible flows, based on a second order upwind method to provide a monotonic solution in the presence of high gradient physics. Through the simulation of a non-reacting supersonic coaxial helium jet the RANS method is shown to be sensitive to constants involved in the modelling process. The LES technique is more computationally demanding but is shown to be much less sensitive to these model parameters. Nevertheless, LES results are shown to be sensitive to the nature of turbulence at the inflow; however this information can be experimentally obtained. The SCHOLAR test case is used to validate the reacting aspects of PULSAR. Comparing RANS results from laminar chemistry and assumed PDF combustion model simulations, the influence of turbulence-chemistry interactions in supersonic combustion is shown to be small. In the presence of reactions, the RANS results are sensitive to inflow turbulence, due to its influence on mixing. From complex chemistry simulations the combustion behaviour is evaluated to sit between the flamelet and distributed reaction regimes. LES results allow an evaluation of the physics involved, with a pair of coherent vortices identified as the dominant influence on mixing for the oblique wall fuel injection method. It is shown that inflow turbulence has a significant impact on the behaviour of these vortices and hence it is vital for turbulence intensities and length scales to be measured by experimentalists, in order for accurate simulations to be possible.

The mesoscale organization and structure of convective clouds is thought to be rooted in the thermodynamic properties of the atmosphere and in the turbulent to mesoscale dynamics of the flow. Such structure may contribute to the transition between shallow and deep convection. The thermodynamic state of the boundary layer is forced by the amount of surface fluxes from below. Conversely, landscape patterns and land-cover heterogeneity may equally give rise to focused regions for deep convection triggering, in particular when patch sizes exceed 10 km. Since the convective boundary layer has a mediating function between the surface and deep storm clouds, the connection between surface and upper atmosphere is not straightforward. It is generally believed to involve local erosion of the capping inversion layer, the build-up of a moist energy supply, gradual humidification of the lower-free troposphere that reduces dry air entrainment into burgeoning deeper clouds, and thermal mesoscale circulations that can generate moisture convergence and locally forced ascent. To what extent microscale realistic surface heterogeneity and an interactive surface response matter to shallow and deep convection and its organization remains an open question. In this dissertation, we describe the coupling of a physiology-based vegetation model (HYBRID) and of a sea surface flux algorithm (COARE) to the cloud-resolving Active Tracer High-resolution Atmospheric Model (ATHAM). We investigate the full diurnal cycle of convection based on the example of the Hector storm over Tiwi Islands, notably the well-characterized event on 30th November 2005. The model performs well in terms of timing and cloud dynamics in comparison to a range of available observations. Also, ATHAM-HYBRID seems to do well in terms of flux partitioning. Whilst awaiting more thorough flux validation, we remain confident that the interactive surface response of both HYBRID and COARE is suited for the purpose of simulating convective-scale processes. We find the storm system evolution in 3D simulations to be robust with respect to differences in surface configuration and initialization. Within our 3D sensitivity runs, we could not identify a strong dependence on either realistic surface heterogeneity in the island landscape or on the interactive surface response. We conclude that in our case study at least, atmospheric (turbulent) dynamics likely dominate over surface heterogeneity effects, provided that the bulk magnitude of the surface energy fluxes, and their partitioning into sensible and latent heat (Bowen ratio), remain unaltered. This is consistent with 2D sensitivity studies, where we find model grid-spacing and momentum diffusion, governing the dynamics, to have an important influence on the overall evolution of deep convection. Fine grid-spacing is necessary, as the median width of updraught cores mostly does not exceed 1000 m. We associate this influence with the dry air entrainment rate in the wake of rising parcels, and with how resolution and diffusion act on coherent structures in the flow. In 2D sensitivity studies with differences in realistic heterogeneities of surface properties, we find little evidence for a clear deterministic influence of these properties on the transition between shallow and deep convection, in spite of largely different storm evolutions across the various runs. In these runs, we tentatively ascribe triggering to stochastic features in the flow, without discarding the relevance of convergence lines produced by mesoscale density currents, such as the sea breeze and cold pool storm outflows.

Large Eddy Simulation (LES) has potential to address unsteady phenomena in turbulent premixed flames and to capture turbulence scales and their influence on combustion. Thus, this approach is gaining interest in industry to analyse turbulent reacting flows. In LES, the dynamics of large-scale turbulent eddies down to a cut-off scale are solved, with models to mimic the influences of sub-grid scales. Since the flame front is thinner than the smallest scale resolved in a typical LES, the premixed combustion is a sub-grid scale (SGS) phenomenon and involves strong interplay among small-scale turbulence, chemical reactions and molecular diffusion. Sub-grid scale combustion models must accurately represent these processes. When the flame front is thinner than the smallest turbulent scale, the flame is corrugated by the turbulence and can be seen as an ensemble of thin, one-dimensional laminar flames (flamelets). This allows one to decouple turbulence from chemistry, with a significant reduction in computational effort. However, potentials and limitations of flamelets are not fully explored and understood. This work contributes to this understanding. Two models are identified, one based on an algebraic expression for the reaction rate of a progress variable and the assumption of fast chemistry, the other based on a database of unstrained flamelets in which reaction rates are stored and parametrised using a progress variable and its SGS variance, and their potentials are shown for a wide range of premixed combustion conditions of practical interest. The sensitivity to a number of model parameters and boundary conditions is explored to assess the robustness of these models. This work shows that the SGS variance of progress variable plays a crucial role in the SGS reaction rate modelling and cannot be obtained using a simple algebraic closure like that commonly used for a passive scalar. The use of strained flamelets to include the flame stretching effects is not required when the variance is obtained from its transport equation and the resolved turbulence contains predominant part of the turbulent kinetic energy. Thus, it seems that SGS closure using unstrained flamelets model is robust and adequate for wide range of turbulent premixed combustion conditions.

Numerical solutions based on explicit filtered LES for computing turbulent flow field, of free round jets and impinging round jet on cuboidal cavities, are presented and discussed in this dissertation work. One-parameter fourth-order explicit filter is implemented to account for sub-grid scale effects. Compact difference schemes proposed by Hixon & Turkel involving only bidiagonal matrices is used to evaluate spatial derivatives. Compact schemes with overall fourth order accuracy and eight order accuracy are used in simulating free and impinging jets respectively. Simulations of free round jets are used for validating LES approach. 6 simulations of free round jet, in three levels of computational grids at three different Reynolds number, are performed to understand the effects of Reynolds number and turbulent length scales. Energy in the smaller length scales are found to be higher for higher Reynolds number. Potential core collapse is found to occur at shorter distance for high Reynolds number jets. Accurate computation of smaller length scales of turbulence is found to be essential for high Reynolds number flows. LES of subsonic impinging jets are performed on cuboidal cavities to understand the physical phenomenon. High intensity, low frequency sounds are captured, in the presence of cavity, as reported by other research works. Lip-thickness is found to have an effect on the intensity of sound produced. Matching of Jet shear layer roll up frequency with cavity’s natural frequency to produce resonance phenomenon is attempted and observations are presented.

Ce travail de recherche concerne l’interaction entre une couche limite atmosphérique et une canopée (représentant un couvert forestier). J’ai étudié le problème complexe de production et d’évolution de grosses structures turbulentes au dessus de couverts homogènes et hétérogènes, moyennement denses. J’ai abordé ce problème en mettant en œuvre les outils de la simulation numérique des grosses structures (LES) et du calcul haute performance (HPC). Les résultats numériques obtenus, reproduisent correctement les principales caractéristiques de cet écoulement, telles qu’elles sont rapportées dans la littérature : la formation d’une première génération de structures cohérentes en rouleaux, orientées transversalement par rapport à la direction de l’écoulement principal, puis la réorganisation et la déformation de ces structures qui évoluent vers une forme en fer à cheval. Les résultats obtenus au dessus d’un couvert discontinu (représentant une clairière ou une coupure de combustible dans une forêt), ont été comparés avec des données expérimentales collectées dans une soufflerie. Ceux-ci confirment l’existence d’un niveau élevé de turbulence au sein même du couvert végétal à une distance égale à 8 fois la hauteur de canopée. Cette zone, (appelée « Enhance Gust Zone » dans la littérature), est par ailleurs caractérisée par l’existence d’un pic local du facteur de dissymétrie (« skewness factor »).Le transport d’un contaminant passif émis par le feuillage a été également étudié, dans deux configurations, en supposant que la concentration à la surface du feuillage pouvait être considérée comme constante (source infinie) ou variable (source finie) en fonction du temps. Les résultats montrent un impact significatif de cette hypothèse sur la dynamique et le niveau des concentrations relevées dans l’atmosphère. / The work is dedicated to the investigation of the interaction between an Atmospheric Boundary Layer and a canopy (representing a forest cover). We have focused our attention to the complex problem of the generation and transformation of turbulent vortices over homogeneous, heterogeneous and sparse canopy. This problem has been studied using Large Eddy Simulation (LES) approach and High Performance Computing (HPC) technique.The numerical results reproduced correctly all the main characteristics of this flow, as reported in the literature: the formation of a first generation of coherent structures aligned transversally with the wind flow direction, the reorganization and the deformation of these vortex tubes into horse-shoe structures. The results obtained with the introduction of a discontinuity in the canopy (reproducing a clearing or a fuel break in a forest) are compared with the experimental data collected in a wind tunnel. In this case, the results confirmed the existence of a strong turbulence activity inside the canopy at a distance equal to 8 times the height of the canopy, referenced in the literature as the Enhance Gust Zone (EGZ) characterized by a local peak of the skewness factor. Then, the process of passive scalar transport from a forest canopy into a clear atmosphere is studied for two cases, i.e., when the concentration held by the forest canopy is either constant or variable. While this difference has little influence on the concentration patterns, results show that it has an important influence on the concentration magnitude as well as on the dynamics of the total concentration in the atmosphere.

Le travail de cette thèse est consacré à la simulation aux grandes échelles (LES) et à la modélisationde la combustion supersonique, dont l’application est rencontrée dans les moteurs detype scramjet. Dans ce contexte, une étude LES appliquée au cas d’une flamme supersoniquehydrogène-air (flamme de Cheng) a été effectuée sur trois niveaux de raffinements de maillage.Les résultats en termes de profils moyens et fluctuations de composition et de température sontconfrontés aux mesures expérimentales, et l’impact du raffinement de maillage est établi. Parailleurs, à partir des données issues de cette étude LES, une modélisation de la combustionturbulente dans un milieu fortement compressible est proposée sur la base d’une approche tabuléede la chimie. Une analyse temporelle des interactions choc/flamme a ensuite été menée,permettant de mettre en évidence la présence de structures transitoires ayant une influence surles processus de stabilisation de la flamme. / This PhD study is focused on the large eddy simulation (LES) and on the modelisation of supersonic combustion as encountered in scramjet types engines. In this context, a LES study was performed for an hydrogen-air supersonic flame (Cheng’s flame) with three mesh refinement levels. The results obtained for mean and fluctuations of composition and temperature are compared to experimental measurements, and the impact of the grid resolution is established. Moreover, a modelisation of turbulent combustion in highly compressible flows is proposed based of tabulated chemistry approach. An analysis of the dynamics of shock/flame interaction was then conducted, and the presence of transient structures, which impact the flame stabilisation processes, was emphasized.