A 3d parallel CFD code is written to investigate the characteristics of and differences between Large Eddy Simulation (LES) models in the context of simulating a thermal buoyant plume. An efficient multigrid scheme is incorporated to solve the Poisson equation, resulting from the fractional step, projection method used to solve the Low Mach Number (LMN) Navier-Stokes equations. A wide range of LES models are implemented, including a variety of eddy models, structure models, mixed models and dynamic models, for both the momentum stresses and the temperature fluxes. Generalised gradient flux models are adapted from their RANS counterparts, and also tested. A number of characteristics are observed in the LES models relating to the thermal plume simulation in particular and turbulence in general. Effects on transition, dissipation, backscatter, equation balances, intermittency and energy spectra are all considered, as are the impact of the governing equations, the discretisation scheme, and the effect of grid coarsening. Also characteristics to particular models are considered, including the subgrid kinetic energy for the one-equation models, and constant histories for dynamic models. The argument that choice of LES model is unimportant is shown to be incorrect as a general statement, and a recommendation for when the models are best used is given.

In the design of high-hydrogen content gas turbines for power generation, flashback of the turbulent flame by propagation through the low velocity boundary layers in the premixing region is an operationally dangerous event. The high reactivity of hydrogen combined with enhanced flammability lim- its (compared to natural gas) promotes flame propagation along low-speed boundary layers adjoining the combustion walls. This work focuses on the simulation of boundary layer flashback using large-eddy simulations (LES). A canonical channel configuration is studied to assess the capabilities of LES and determine the modeling requirements for boundary layer flashback simulations. To extend this work to complex geometries, a new reactive low-Mach number solver has been written in an unstructured code. / text

A 3D parallel CFD code is written to investigate the characteristics of and differences between Large Eddy Simulation (LES) models in the context of simulating a thermal buoyant plume. An efficient multigrid scheme is incorporated to solve the Poisson equation, resulting from the fractional step, projection method used to solve the Low Mach Number (LMN) Navier-Stokes equations. A wide range of LES models are implemented, including a variety of eddy models, structure models, mixed models and dynamic models, for both the momentum stresses and the temperature fluxes. Generalised gradient flux models are adapted from their RANS counterparts, and also tested. A number of characteristics are observed in the LES models relating to the thermal plume simulation in particular and turbulence in general. Effects on transition, dissipation, backscatter, equation balances, intermittency and energy spectra are all considered, as are the impact of the governing equations, the discretisation scheme, and the effect of grid coarsening. Also characteristics to particular models are considered, including the subgrid kinetic energy for the one-equation models, and constant histories for dynamic models. The argument that choice of LES model is unimportant is shown to be incorrect as a general statement, and a recommendation for when the models are best used is given.

A tailored integration scheme is developed to treat stiff reaction-diffusion prob- lems. The construction adapts a stiff solver, namely VODE, to treat reaction im- plicitly together with explicit treatment of diffusion. The second-order Runge-Kutta- Chebyshev (RKC) scheme is adjusted to integrate diffusion. Spatial operator is de- scretised by second-order finite differences on a uniform grid. The overall solution is advanced over S fractional stiff integrations, where S corresponds to the number of RKC stages. The behavior of the scheme is analyzed by applying it to three simple problems. The results show that it achieves second-order accuracy, thus, preserving the formal accuracy of the original RKC. The presented development sets the stage for future extensions, particularly, to multidimensional reacting flows with detailed chemistry.

This document details original numerical studies performed by the author pertaining to the propellant oxidizer, ammonium perchlorate (AP). Detailed kinetic mechanisms have been utilized to model the combustion of the monopropellants AP and ADN, and a two-dimensional diffusion flame model has been developed to examine the flame structure above an AP/HTPB composite propellant. This work was part of an ongoing effort to develop theoretically based, a priori combustion models. The improved numerical model for AP combustion utilizes a “universal” gas-phase kinetic mechanism previously applied to combustion models of HMX, RDX, GAP, GAP/RDX, GAP/HMX, NG, BTTN, TMETN, GAP/BTTN, and GAP/RDX/BTTN. The universal kinetic mechanism has been expanded to include chlorine reactions, thus allowing the numerical modeling of AP. This is seen as a further step in developing a gas-phase kinetic mechanism capable of modeling various practical propellants. The new universal kinetic mechanism consists of 106 species and 611 reactions. Numerical results using this new mechanism provide excellent agreement with AP's burning rate, temperature sensitivity, and final species data. An extensive literature review has been conducted to extract experimental data and qualitative theories concerning ADN combustion. Based on the literature review, the first numerical model has also been developed for ADN that links the condensed and gas phases. The ADN model accurately predicts burning rates, temperature and species profiles, and other combustion characteristics of ADN at pressures below 20 atm. Proposed future work and modifications to the present model are suggested to account for ADN's unstable combustion at pressures between 20 and 100 atm. A two-dimensional model has been developed to study diffusion in composite propellant flames utilizing a vorticity formulation of the transport equations. This formulation allows for a more stable, robust, accurate, and faster solution method compared to the Navier-Stokes formulations of the equations. The model uses a detailed gas-phase kinetic mechanism consisting of 37 species and 127 reactions. Numerical studies have been performed to examine particle size, pressure, and formulation effects on the flame structure above an AP/HTPB propellant. The modeled flame structure was found to be qualitatively similar to the BDP model. Results were consistent with experimental observations. Three different combustion zones, based on particle size and pressure, were predicted: the AP monopropellant limit, the diffusion flame, and a premixed limit. Mechanistic insights are given into AP's unique combustion properties.

La Simulation aux Grandes Echelles (SGE) est de plus en plus utilisée dans les processus de développement et la conception des réacteurs aéronautiques industriels. L'une des raisons pour ce besoin résulte dans la capacité de la SGE à fournir des informations instantanées d'un écoulement turbulent augmentant la quantité des prédictions de la composition des gaz d'échappement. Ce manuscrit de thèse aborde deux sujets récurrents de la SGE. D'une part, les schémas numériques pour la SGE nécessitent certaines propriétés, notamment une précision élevée avec une diffusivité faible pour ne pas nuire aux modèles de turbulence. Afin de répondre à ce pré requis, une famille de schémas d'intégration temporelle d'ordre élevée est proposée, permettant de modifier la diffusion numérique du schéma. D'autre part, la SGE étant intrinsèquement instationnaire, elle est très consommatrice en temps CPU. De plus, une géométrie complexe prend beaucoup de temps de simulation même avec les super calculateurs d'aujourd'hui. Dans le cas particulier d'intérêt et souvent rencontré dans les applications industrielles, l'approche bas-Mach est constitue une alternative intéressante permettant de réduire le coût et le temps de retour d'une simulation LES. L'impact et la comparaison des formalismes compressible et incompressible sont toutefois rarement quantifiés, ce qui est proposé dans ce travail pour une configuration représentative d'un brûleur swirlé industriel mesuré au CORIA / Large-Eddy Simulation (LES) becomes a more and more demanded tool to improve the design of aero-engines. The main reason for this request stems from the constraints imposed on the next generation low-emission engines at the industrial development level and the ability for LES to provide information on the instantaneous turbulent flow field which greatly contributes to improving the prediction of mixing and combustion thereby offering an improved prediction of the exhaust emission. The work presented in this thesis discusses two recurring issues of LES. For one, numerical schemes for LES require certain properties, i.e. low-diffusion schemes of high order of accuracy so as not to interfere with the turbulence models. To meet this purpose in the context of fully unstructured solvers, a new family of high-order time-integration schemes is proposed. With this class of schemes, the diffusion implied by the numerical scheme become adjustable and built-in. Second, since fully unsteady by nature, LES is very consuming in terms of CPU time. Even with today's supercomputers complex problems require long simulation times. Due to the low flow velocities often occurring in industrial applications, the use of a low-Mach number solver seems suitable and can lead to large reductions in CPU time if comparable to fully compressible solvers. The impact of the incompressibility assumption and the different nature of the numerical algorithms are rarely discussed. To partly answer the question, detailed comparisons are proposed for an experimental swirled configuration representative of a real burner that is simulated by LES using a fully explicit compressible solver and an incompressible solution developed at CORIA

O foco principal do presente trabalho é estender uma metodologia numérica embasada no uso de uma técnica de refinamento adaptativo de malha (AMR - Adaptive Mesh Refinement) e no uso de esquemas temporais multipasso implícitos-explícitos (IMEX) a aplicações envolvendo escoamentos reativos com baixo número de Mach. Originalmente desenvolvida para escoamentos incompressíveis, a formulação euleriana daquela metodologia emprega as equações de Navier-Stokes como modelo matemático para descrever a dinâmica do escoamento e o Método da Projeção, baseado no divergente nulo da velocidade do escoamento, para tratar o acoplamento pressão-velocidade presente na formulação com variáveis primitivas. Tal formulação euleriana original é estendida para acomodar novas equações agregadas ao modelo matemático da fase contínua: conservação de massa, fração de mistura (para representar as concentrações de combustível e oxidante), e energia. Além disso, uma equação termodinâmica de estado é integrada ao modelo matemático estendido e é empregada juntamente com a equação de conservação de massa para produzir uma nova restrição (não nula desta vez) ao divergente do campo de velocidade. Assume-se que o escoamento ocorre a baixo número de Mach (hipótese principal). O Método de Diferença Finita é empregado na discretização espacial das variáveis eulerianas de estado, empregando-se uma malha AMR. As vantagens e dificuldades desta extensão são cuidadosamente investigadas e reportadas. Pela importância, do ponto de vista de aplicações práticas, alguns estudos numéricos preliminares envolvendo escoamentos incompressíveis turbulentos com sprays são realizados (as gotículas compõem a fase dispersa). Num primeiro momento, apenas sprays com gotículas inertes são considerados. Embora ainda apenas iniciais, tais estudos já se mostram importantes pois identificam com clareza, em primeira instância, algumas das dificuldades inerentes a serem enfrentadas ao se tratar dentro desta nova metodologia um conjunto relativamente grande de gotículas lagrangianas. No caso de escoamentos incompressíveis turbulentos com sprays, a integração temporal se dá com métodos IMEX para a fase contínua e com o Método de Euler Modificado para a fase dispersa. A turbulência, em todos os casos que a envolvem, é tratada pelo modelo de Simulação das Grandes Escalas (LES - Large Eddy Simulation). As simulações computacionais se dão em um domínio tridimensional, um parelelepípedo, e empregam uma extensão (resultante do presente trabalho) do código AMR3D, um programa de computador sequencial implementado em Fortran90, oriundo de uma colaboração de longa data entre o IME-USP e o MFLab/FEMEC-UFU (Laboratório de Dinâmica de Fluidos da Universidade Federal de Uberlândia). O processamento foi efetuado no LabMAP (Laboratório da Matemática Aplicada do IME-USP). / It is the main goal of the present work to extend a numerical methodology based on both the use of an adaptive mesh refinement technique (AMR) and the use of a multistep, implicit-explicit time-step strategy (IMEX) to applications involving low Mach number reactive flows. Originally developed for incompressible flows, the Eulerian formulation of that methodology employs the Navier-Stokes equations to model the flow dynamics and the Projection Method, based on the vanishing divergence of the velocity field, to tackle the pressure-velocity coupling present when using primitive variables. That Eulerian formulation is extended by adding a new set of equations to the original mathematical model, describing the various properties of the continuous phase: mass conservation, mixture fraction (to represent concentrations of fuel and oxidizer) and energy. Also, a thermodynamic equation of state is included into the extended mathematical model which is employed, along with the equation for the conservation of mass, to derive a new restriction (this time, different from zero) to the divergence of the velocity field. It is assumed that one is dealing with a low Mach number flow (the main hipothesis). The discretization in space employs the Finite Difference Method for the Eulerian variables on a AMR mesh. Advantages and difficulties of such an extension of the previous methodology are carefully investigated and reported. For its importance in the real-world applications, few preliminary numerical studies involving incompressible turbulent flows with sprays are performed (the droplets form what it is called the dispersed phase). Only sprays formed by inert droplets are considered. Even though initial yet, such studies are most important because they clearly identify, first hand, certain difficulties in handling relatively large sets of Lagrangian droplets in the context of this new AMR methodology. In the context of turbulent incompressible flows with sprays, the overall time-step scheme is given by IMEX methods for the continuous phase and by the Improved Euler Method for the dispersed phase. In all the cases in which it is considered, turbulence is modeled by the Large Eddy Simulation (LES) model. The computational simulations are held in a tridimensional domain given by a paralellepiped and all of them employ the extention (resulting of the present work) of the AMR3D code, a sequencial computer program implemented in Fortran90, whose origin is the collaborative work between IMEUSP and MFLab/FEMEC-UFU (Fluid Dynamics Laboratory, Federal University of Uberlândia). Computations were performed at LabMAP (Applied Mathematics Laboratory at IME-USP).

O foco principal do presente trabalho é estender uma metodologia numérica embasada no uso de uma técnica de refinamento adaptativo de malha (AMR - Adaptive Mesh Refinement) e no uso de esquemas temporais multipasso implícitos-explícitos (IMEX) a aplicações envolvendo escoamentos reativos com baixo número de Mach. Originalmente desenvolvida para escoamentos incompressíveis, a formulação euleriana daquela metodologia emprega as equações de Navier-Stokes como modelo matemático para descrever a dinâmica do escoamento e o Método da Projeção, baseado no divergente nulo da velocidade do escoamento, para tratar o acoplamento pressão-velocidade presente na formulação com variáveis primitivas. Tal formulação euleriana original é estendida para acomodar novas equações agregadas ao modelo matemático da fase contínua: conservação de massa, fração de mistura (para representar as concentrações de combustível e oxidante), e energia. Além disso, uma equação termodinâmica de estado é integrada ao modelo matemático estendido e é empregada juntamente com a equação de conservação de massa para produzir uma nova restrição (não nula desta vez) ao divergente do campo de velocidade. Assume-se que o escoamento ocorre a baixo número de Mach (hipótese principal). O Método de Diferença Finita é empregado na discretização espacial das variáveis eulerianas de estado, empregando-se uma malha AMR. As vantagens e dificuldades desta extensão são cuidadosamente investigadas e reportadas. Pela importância, do ponto de vista de aplicações práticas, alguns estudos numéricos preliminares envolvendo escoamentos incompressíveis turbulentos com sprays são realizados (as gotículas compõem a fase dispersa). Num primeiro momento, apenas sprays com gotículas inertes são considerados. Embora ainda apenas iniciais, tais estudos já se mostram importantes pois identificam com clareza, em primeira instância, algumas das dificuldades inerentes a serem enfrentadas ao se tratar dentro desta nova metodologia um conjunto relativamente grande de gotículas lagrangianas. No caso de escoamentos incompressíveis turbulentos com sprays, a integração temporal se dá com métodos IMEX para a fase contínua e com o Método de Euler Modificado para a fase dispersa. A turbulência, em todos os casos que a envolvem, é tratada pelo modelo de Simulação das Grandes Escalas (LES - Large Eddy Simulation). As simulações computacionais se dão em um domínio tridimensional, um parelelepípedo, e empregam uma extensão (resultante do presente trabalho) do código AMR3D, um programa de computador sequencial implementado em Fortran90, oriundo de uma colaboração de longa data entre o IME-USP e o MFLab/FEMEC-UFU (Laboratório de Dinâmica de Fluidos da Universidade Federal de Uberlândia). O processamento foi efetuado no LabMAP (Laboratório da Matemática Aplicada do IME-USP). / It is the main goal of the present work to extend a numerical methodology based on both the use of an adaptive mesh refinement technique (AMR) and the use of a multistep, implicit-explicit time-step strategy (IMEX) to applications involving low Mach number reactive flows. Originally developed for incompressible flows, the Eulerian formulation of that methodology employs the Navier-Stokes equations to model the flow dynamics and the Projection Method, based on the vanishing divergence of the velocity field, to tackle the pressure-velocity coupling present when using primitive variables. That Eulerian formulation is extended by adding a new set of equations to the original mathematical model, describing the various properties of the continuous phase: mass conservation, mixture fraction (to represent concentrations of fuel and oxidizer) and energy. Also, a thermodynamic equation of state is included into the extended mathematical model which is employed, along with the equation for the conservation of mass, to derive a new restriction (this time, different from zero) to the divergence of the velocity field. It is assumed that one is dealing with a low Mach number flow (the main hipothesis). The discretization in space employs the Finite Difference Method for the Eulerian variables on a AMR mesh. Advantages and difficulties of such an extension of the previous methodology are carefully investigated and reported. For its importance in the real-world applications, few preliminary numerical studies involving incompressible turbulent flows with sprays are performed (the droplets form what it is called the dispersed phase). Only sprays formed by inert droplets are considered. Even though initial yet, such studies are most important because they clearly identify, first hand, certain difficulties in handling relatively large sets of Lagrangian droplets in the context of this new AMR methodology. In the context of turbulent incompressible flows with sprays, the overall time-step scheme is given by IMEX methods for the continuous phase and by the Improved Euler Method for the dispersed phase. In all the cases in which it is considered, turbulence is modeled by the Large Eddy Simulation (LES) model. The computational simulations are held in a tridimensional domain given by a paralellepiped and all of them employ the extention (resulting of the present work) of the AMR3D code, a sequencial computer program implemented in Fortran90, whose origin is the collaborative work between IMEUSP and MFLab/FEMEC-UFU (Fluid Dynamics Laboratory, Federal University of Uberlândia). Computations were performed at LabMAP (Applied Mathematics Laboratory at IME-USP).

L'instabilité de Rayleigh-Taylor (IRT) est notamment rencontrée lors des expériences de Fusion par Confinement Inertiel, et son développement est un obstacle à la réussite de ces expériences. L'objet de cette thèse est d'étudier la croissance de l'IRT pour différents régimes de compressibilité, au moyen de simulations numériques directes réalisées à l'aide d'un code pseudo-spectral multidomaine de type Chebyshev-Fourier-Fourier.La méthode du développement asymptotique permet d'établir des modèles à bas nombre de Mach pour lesquels la contribution acoustique est éliminée. L'implantation dans le code de simulation du modèle anélastique, qui met en jeu des fluides stratifiés et capture les effets thermiques, est améliorée. Le modèle de Boussinesq est ajouté au code. La précision de la méthode numérique est étudiée pour différents découpages en sous-domaines. Plusieurs éléments de validation sont présentés, dont la comparaison avec une expérience.La première simulation présentée, réalisée avec le modèle de Boussinesq, s'intéresse à la croissance auto-semblable de l'IRT. Les lois d'échelle de la vorticité et de la dissipation sont dégagées. La structure de la turbulence et du mélange entre les deux fluides est discutée. Certaines propriétés de la turbulence homogène et isotrope sont retrouvées, mais on note la persistance d'anisotropie aux petites échelles. Les premières simulations 3D de l'IRT avec le modèle anélastique sont présentées. L'influence des effets de compressibilité sur les premières phases de la croissance est étudiée. En outre, une couche de mélange anélastique en faible stratification est analysée et présente des effets de compressibilité non négligeables. / The Rayleigh-Taylor instability (RTI) is especially observed in inertial confinement fusion experiments, and its development prevents the success of these experiments. The purpose of this work is to study the growth of the RTI for different compressibility regimes by using a multidomain pseudospectral Chebyshev-Fourier-Fourier simulation code. The asymptotic expansion method allows to establish several low Mach number models which do not contains acoustics. The implantation of the anelastic model, which deals with stratified fluids and captures thermal effects, has been improved. Moreover, the Boussinesq model is added to the simulation code. The accuracy of the entire numerical method is studied, as a function of the subdomain separation, and several validation elements are shown, including a comparison with an experimental study. The first simulation to be analyzed is achieved with the Boussinesq model. We focus on the self-similarity of the RTI growth. The temporal scalings of vorticity and dissipation are displayed, and the structures of turbulence and mixing are discussed. Some properties of isotropic and homogeneous turbulence are observed, however some anisotropy remains at small scales. The first three-dimensional anelastic simulations are presented. The influence of compressibility effects on the first stages of the growth is studied. Finally, a developed anelastic mixing layer involving weakly stratified fluids is described and was found to display non-negligible compressibility effects.

This work represents the initial steps in a wider project that aims to map out the sensitive areas in fuel injectors and combustion chambers. Direct numerical simulation (DNS) using a Low-Mach-number formulation of the Navier–Stokes equations is used to calculate direct-linear and adjoint global modes for axisymmetric low-density jets and lifted jet diffusion flames. The adjoint global modes provide a map of the most sensitive locations to open-loop external forcing and heating. For the jet flows considered here, the most sensitive region is at the inlet of the domain. The sensitivity of the global-mode eigenvalues to force feedback and to heat and drag from a hot-wire is found using a general structural sensitivity framework. Force feedback can occur from a sensor-actuator in the flow or as a mechanism that drives global instability. For the lifted flames, the most sensitive areas lie between the inlet and flame base. In this region the jet is absolutely unstable, but the close proximity of the flame suppresses the global instability seen in the non-reacting case. The lifted flame is therefore particularly sensitive to outside disturbances in the non-reacting zone. The DNS results are compared to a local analysis. The most absolutely unstable region for all the flows considered is at the inlet, with the wavemaker slightly downstream of the inlet. For lifted flames, the region of largest sensitivity to force feedback is near to the location of the wavemaker, but for the non-reacting jet this region is downstream of the wavemaker and outside of the pocket of absolute instability near the inlet. Analysing the sensitivity of reacting and non-reacting variable-density shear flows using the low-Mach-number approximation has up until now not been done. By including reaction, a large forward step has been taken in applying these techniques to real fuel injectors.