Autoignition of non-premixed methane-air mixtures is investigated using first-order Conditional Moment closure (CMC). In CMC, scalar quantities are conditionally averaged with respect to a conserved scalar, usually the mixture fraction. The conditional fluctuations are often of small order, allowing the chemical source term to be modeled as a function of the conditional species concentrations and the conditional enthalpy (temperature). The first-order CMC derivation leaves many terms unclosed such as the conditional scalar dissipation rate, velocity and turbulent fluxes, and the probability density function. Submodels for these quantities are discussed and validated against Direct Numerical Simulations (DNS). The CMC and the turbulent velocity and mixing fields calculations are decoupled based on the frozen mixing assumption, and the CMC equations are cross-stream averaged across the flow following the shear flow approximation. Finite differences are used to discretize the equations, and a two-step fractional method is implemented to treat separately the stiff chemical source term. The stiff ODE solver LSODE is used to solve the resulting system of equations. The recently developed detailed chemical kinetics mechanism UBC-Mech 1.0 is employed throughout this study, and preexisting mechanisms are visited. Several ignition criteria are also investigated. Homogeneous and inhomogeneous CMC calculations are performed in order to investigate the role of physical transport in autoignition. Furthermore, the results of the perfectly homogeneous reactor calculations are presented and the critical value of the scalar dissipation rate for ignition is determined. The results are compared to the shock tube experimental data of Sullivan et al. The current results show good agreement with the experiments in terms of both ignition delay and ignition kernel location, and the trends obtained in the experiments are successfully reproduced. The results were shown to be sensitive to the scalar dissipation model, the chemical kinetics, and the ignition criterion.

Autoignition of non-premixed methane-air mixtures is investigated using first-order Conditional Moment closure (CMC). In CMC, scalar quantities are conditionally averaged with respect to a conserved scalar, usually the mixture fraction. The conditional fluctuations are often of small order, allowing the chemical source term to be modeled as a function of the conditional species concentrations and the conditional enthalpy (temperature). The first-order CMC derivation leaves many terms unclosed such as the conditional scalar dissipation rate, velocity and turbulent fluxes, and the probability density function. Submodels for these quantities are discussed and validated against Direct Numerical Simulations (DNS). The CMC and the turbulent velocity and mixing fields calculations are decoupled based on the frozen mixing assumption, and the CMC equations are cross-stream averaged across the flow following the shear flow approximation. Finite differences are used to discretize the equations, and a two-step fractional method is implemented to treat separately the stiff chemical source term. The stiff ODE solver LSODE is used to solve the resulting system of equations. The recently developed detailed chemical kinetics mechanism UBC-Mech 1.0 is employed throughout this study, and preexisting mechanisms are visited. Several ignition criteria are also investigated. Homogeneous and inhomogeneous CMC calculations are performed in order to investigate the role of physical transport in autoignition. Furthermore, the results of the perfectly homogeneous reactor calculations are presented and the critical value of the scalar dissipation rate for ignition is determined. The results are compared to the shock tube experimental data of Sullivan et al. The current results show good agreement with the experiments in terms of both ignition delay and ignition kernel location, and the trends obtained in the experiments are successfully reproduced. The results were shown to be sensitive to the scalar dissipation model, the chemical kinetics, and the ignition criterion.

Two new models to calculate the species instantaneous and filtered reaction rates for multi-step, multi-species chemical kinetics mechanisms are developed based on the artificial neural networks (ANN) approach. The proposed methodologies depend on training the ANNs off-line on a thermo-chemical database representative of the actual composition and turbulence level of interest. The thermo-chemical database is constructed by stand-alone linear eddy mixing (LEM) model simulations under both premixed and non-premixed conditions, where the unsteady interaction of turbulence with chemical kinetics is included as a part of the training database. In this approach, the information regarding the actual geometry of interest is not needed within the LEM computations. The developed models are validated extensively on the large eddy simulations (LES) of (i) premixed laminar-flame-vortex-turbulence interaction, (ii) temporally mixing non-premixed flame with extinction-reignition characteristics, and (iii) stagnation point reverse flow combustor, which utilizes exhaust gas re-circulation technique. Results in general are satisfactory, and it is shown that the ANN provides considerable amount of memory saving and speed-up with reasonable and reliable accuracy. The speed-up is strongly affected by the stiffness of the reduced mechanism used for the computations, whereas the memory saving is considerable regardless.

Cette thèse est consacrée à l’amélioration des capacités de prédiction des émissions d’oxydes d’azote (NO et NO2) des foyers de combustion aéronautiques. Les travaux, exclusivement numériques, consistent d’abord dans une étude de la cinétique chimique responsable des émissions polluantes. Cetteétude conduit à l’écriture d’un modèle, nommé NOMANI (pour Nitrogen Oxide emission model with one-dimensional MANIfold), basé sur l’approche PCM-FPI (pour Presumed Conditional Moments - Flame Prolongation of ILDM) avec une variable de progrès additionnelle afin calculer l’avancement de la chimie azotée une fois la chimie carbonée à l’équilibre. Différentes validations sur des configurations laminaires simples puis des flammes de laboratoire de Sandia sont présentées. Les résultats en terme de structure de flamme et d'émission de monoxyde d’azote sont confrontés aux mesures expérimentales. Le dernier volet de ces travaux, disponible uniquement dans la version confidentielle du manuscrit, consiste dans le développement d’un modèle de prédiction de polluants associé au modèle TF-LES (pour Thickening Flame for Large Eddy Simulation). Le modèle développé est ensuite appliqué à des calculs d’une chambre de combustion aéronautique. / This thesis is focused on the prediction capabilities of nitrogen oxides (NO and NO2) for numerical tools applied to aeronautical combustion chambers. The modeling work is based on a study of the chemical kinetic that produced the pollutant emissions. This study leads to a model, called NOMANI (Nitrogen Oxide emission model with one-dimensional MANIfold), based on PCM-FPI (Presumed Conditional Moments - Flame Prolongation of ILDM) with an additional progress variable to compute the NO evolution once the carbon chemistry is at the equilibrium. Several benchmarks and test-cases (laminar and turbulent flames) are gathered in this study : Sandia flame have been computed and satisfactory comparisons with measurements are obtained. The last part of this work, only available in the confidential version of the manuscript, is the development of a model to predict pollutant associated with the model TF-LES (for Thickening Flame for Large Eddy Simulation). This model is then applied to computations of a aeronautical combustion chambers.

Une méthode de frontières immergées est développée pour la simulation d’écoulements compressibles et validée au travers de cas-tests spécifiques (réflexion d’ondes acoustiques et quantification de la conservation de la masse dans des canaux inclinés). La simulation aux grandes échelles (LES) d’une cavité transsonique est ensuite présentée. Le bouclage aéro-acoustique, très sensible aux conditions aux limites, est reproduit avec précision par la LES dans le cas où les parois sont immergées dans un maillage structurée. La comparaison des stratégies de modélisation de sous-maille pour cet écoulement transsonique et l’adaptation des filtres en présence de frontières immergées sont également discutées. Le rôle, souvent sous-estimé, du schéma de viscosité artificiel, est quantifié.Dans la dernière partie du manuscrit, des études sont réalisées pour aider au dimensionnement d’un nouveau concept de chambre de combustion où la flamme est stabilisée par la recirculation de gaz brûlés dans une cavité (chambre TVC pour Trapped Vortex Combustor). La modélisation de la combustion turbulente est basée sur une chimie tabulée, couplée à une fonction densité de probabilité présumée (PCM-FPI). L’étude de la dynamique de la flamme est réalisée pour diverses conditions de fonctionnement (débit de l’écoulement principal et présence ou non d’un swirl). Les spécificités de mise en œuvre de la simulation d’un écoulement de ce type sont discutées et un soin particulier est apporté au traitement de la condition de sortie, qui constitue un point sensible de la chaîne de modélisation. Les phénomènes d’instabilités et de retour de la flamme sont mis en évidence ainsi que les modifications à apporter au dispositif afin de minimiser ces effets. L’existence d’un cycle limite acoustique est souligné et une formule permettant d’anticiper le niveau des fluctuations de pression est proposée et validée. Une correction au modèle PCM-FPI est présentée afin de préserver la vitesse de flamme et d’assurer une reproduction plus précise de la dynamique de flamme. / An immersed boundary method has been developed for the simulation of compressible flow and validated with reference test cases (pressure wave reflection and quantification of mass conservation for various inclined channels). Large Eddy Simulation (LES) of a transonic cavity is then presented. The aeroacoustic feedback loop, which is highly sensitive to the boundary conditions, was accurately reproduced where the walls are immersed inside a structured grid. The comparison between the modeling approaches for this transonic flow and the correction of the filtering operation near immersed boundaries are also discussed. The often underestimated role of the numerical artificial dissipation is also quantified.In the last part of this manuscript, many studies are realized to help in the design of a new combustion chamber for Trapped Vortex Combustor (TVC). The turbulent combustion model is based on tabulated chemistry and a presumed probability density function (PCM-FPI) method.The flame dynamics is studied for various operating conditions (flowrate of the main flow and presence of swirl motion). Details concerning the realization of such a flow are discussed and special care is taken for the treatment of the most sensitive outlet boundary condition. The phenomena of combustion instabilities and of flame backflow are highlighted along with the modifications to be made for the device to minimize these effects. The existence of a acoustic limit cycle is emphasized and a formula is proposed and validated to anticipate the level of pressure fluctuations. Finally a correction to the PCM-FPI model is suggested to preserve the flame front speed and to ensure a more accurate description of the flame dynamics.