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.

In the present work, the processes of steady combustion and autoignition of hydrogen are investigated using the Conditional Moment Closure (CMC) model with a Reynolds Averaged Navier-Stokes (RANS) Computational Fluid Dynamics (CFD) code. A study of the effects on the flowfield of changing turbulence model constants, specifically the turbulent Schmidt number, Sct, and C epsilon 1 of the k − epsilon model, are investigated. The effects of two different mixing models are explored: the AMC model, which is commonly used in CMC implementations, and a model based on the assumption of inhomogeneous turbulence. The background equations required for implementation of the CMC model are presented, and all relevant closures are discussed. The numerical implementation of the CMC model, in addition to other techniques aimed at reducing computational expense of the CMC calculations, are provided. The CMC equation is discretised using finite volume (FV) method. The CFD and CMC calculations are fully coupled, allowing for simulations of steady flames or flame development after the occurrence of autoignition. Through testing of a steady jet flame, it is observed that the flowfield calculations follow typical k − epsilon model trends, with an overprediction of spreading and an underprediction of penetration. The CMC calculations are observed to perform well, providing good agreement with experimental measurements. Autoignition simulations are conducted for 3 different cases of turbulence constants and 7 different coflow temperatures to determine the final effect on the steady flowfield. In comparison to the standard constants, reduction of Sct results in a reduction of the centreline mixing intensity within the flowfield and a corresponding reduction of ignition length, while reducing C 1 results in an increase of centreline mixing intensity and an increase in the ignition length. All scenarios tested result in an underprediction of ignition length in comparison to experimental results; however, good agreement with the experimental trends is achieved. At low coflow temperatures, the effects of mixing intensity within the flowfield are seen to have the largest influence on ignition length, while at high coflow temperatures, the chemical source term in the CMC equation increases in magnitude, resulting in very little difference between predictions for different sets of turbulence constants. The inhomogeneous mixing model is compared using the standard turbulence constants. A reduction of ignition lengths in comparison to the AMC model is observed. In steady state simulation of the autoigniting flow, the inhomogeneous model is observed to predict both lifted flames and fully anchored flames, depending on coflow temperature.

This work is intended to compare Large Eddy Simulation and Implicit Large Eddy Simulation (LES and ILES) for a turbulent, non-reacting or reacting high speed H2 jet in co-flowing air, typical of scramjet engines. Numerical simulations are performed at resolutions ranging from 32&times / 32&times / 128 to 256&times / 256&times / 1024, using a 5th order WENO scheme. Physical LES are carried out with the Smagorinsky and the Selective Structure Function models associated to molecular diffusion. Implicit LES are performed with and without molecular diffusion, by solving either the Navier-Stokes or the Euler equations. In the nonreacting case, the Smagorinsky model is too dissipative. The Selective Structure Function leads to better results, but does not show any superiority compared to ILES, whatever the grid resolution. In the reacting case, a molecular viscous cut-off in the simulation is mandatory to set a physical width for the reaction zone in the ILES approach, hence to achieve grid-convergence. It is also found that ILES/LES are less sensitive to the inlet conditions than the RANS approach. The first chapter is an introduction to the context of this study. In the second chapter, the governing equations for multispecies reacting flows are presented, with emphasis on the thermodynamic and transport models. In the third chapter, physical LES equations and explicit sub-grid modeling strategies iv are detailed. Some properties of the numerical scheme are also investigated. In chapter four, the numerical scheme and some aspects of the solver are explained. Finally, non-reacting and reacting numerical experiments are presented and the results are discussed.

The staged combustion aft-injected hybrid (SCAIH) rocket motor is a promising design for the future of hybrid rocket propulsion. Advances in computational fluid dynamics and scientific computing have made computational modelling an effective tool in design and development. The focus of this thesis is the numerical modelling of the SCAIH rocket motor in a turbulent combustion, high-speed, reactive flow accounting for solid soot transport and radiative heat transfer. The SCAIH motor has a shear coaxial injector with liquid oxygen injected centrally at sub-critical conditions: 150K, 150m/s (Mach≈0.9), and a gas-generator gas-solid mixture of one-third carbon soot by mass injected in the annual opening at 1175K, and 460m/s (Mach≈0.6). Flow conditions in the near injector region and the flame anchoring mechanism are of particular interest. Overall, the flow is shown to exhibit instabilities and the flame is shown to anchor directly on the injector faceplate with temperatures in excess of 2700K.

In the last 10-15 years, large-eddy simulation (LES) has become well established for non-reacting flows, and several successful models have been developed for the transfer of momentum and kinetic energy to the subfilter-scales (SFS). However, for reacting flows, LES is still undergoing significant development. In particular, for many premixed combustion applications, the chemical reactions are confined to propagating surfaces that are significantly thinner than the computational grids used in practical LES. In these situations, the chemical kinetics and its interaction with the turbulence are not resolved and must be entirely modelled. There is, therefore, a need for accurate and robust physical modelling of combustion at the subfilter-scales. In this thesis, modelled transport equations for progress variable and flame surface density (FSD) were implemented and coupled to the Favre-filtered Navier-Stokes equations for a compressible reactive thermally perfect mixture. In order to reduce the computational costs and increase the resolution of simulating combusting flows, a parallel adaptive mesh (AMR) refinement finite-volume algorithm was extended and used for the prediction of turbulent premixed flames. The proposed LES methodology was applied to the numerical solution of freely propagating flames in decaying isotropic turbulent flow and Bunsen-type flames. Results for both stoichiometric and lean flames are presented. Comparisons are made between turbulent flame structure predictions for methane, propane, hydrogen fuels, and other available numerical results and experimental data. Details of subfilter-scale modelling, numerical solution scheme, computational results, and capabilities of the methodology for predicting premixed combustion processes are included in the discussions. The current study represents the first application of a full transport equation model for the FSD to LES of a laboratory-scale turbulent premixed flame. The comparisons of the LES results of this thesis to the experimental data provide strong support for the validity of the modelled transport equation for the FSD. While the LES predictions of turbulent burning rate are seemingly correct for flames lying within the wrinkled and corrugated flamelet regimes and for lower turbulence intensities, the findings cast doubt on the validity of the flamelet approximation for flames within the thin reaction zones regime.

The staged combustion aft-injected hybrid (SCAIH) rocket motor is a promising design for the future of hybrid rocket propulsion. Advances in computational fluid dynamics and scientific computing have made computational modelling an effective tool in design and development. The focus of this thesis is the numerical modelling of the SCAIH rocket motor in a turbulent combustion, high-speed, reactive flow accounting for solid soot transport and radiative heat transfer. The SCAIH motor has a shear coaxial injector with liquid oxygen injected centrally at sub-critical conditions: 150K, 150m/s (Mach≈0.9), and a gas-generator gas-solid mixture of one-third carbon soot by mass injected in the annual opening at 1175K, and 460m/s (Mach≈0.6). Flow conditions in the near injector region and the flame anchoring mechanism are of particular interest. Overall, the flow is shown to exhibit instabilities and the flame is shown to anchor directly on the injector faceplate with temperatures in excess of 2700K.

In the present work, the processes of steady combustion and autoignition of hydrogen are investigated using the Conditional Moment Closure (CMC) model with a Reynolds Averaged Navier-Stokes (RANS) Computational Fluid Dynamics (CFD) code. A study of the effects on the flowfield of changing turbulence model constants, specifically the turbulent Schmidt number, Sct, and C epsilon 1 of the k − epsilon model, are investigated. The effects of two different mixing models are explored: the AMC model, which is commonly used in CMC implementations, and a model based on the assumption of inhomogeneous turbulence. The background equations required for implementation of the CMC model are presented, and all relevant closures are discussed. The numerical implementation of the CMC model, in addition to other techniques aimed at reducing computational expense of the CMC calculations, are provided. The CMC equation is discretised using finite volume (FV) method. The CFD and CMC calculations are fully coupled, allowing for simulations of steady flames or flame development after the occurrence of autoignition. Through testing of a steady jet flame, it is observed that the flowfield calculations follow typical k − epsilon model trends, with an overprediction of spreading and an underprediction of penetration. The CMC calculations are observed to perform well, providing good agreement with experimental measurements. Autoignition simulations are conducted for 3 different cases of turbulence constants and 7 different coflow temperatures to determine the final effect on the steady flowfield. In comparison to the standard constants, reduction of Sct results in a reduction of the centreline mixing intensity within the flowfield and a corresponding reduction of ignition length, while reducing C 1 results in an increase of centreline mixing intensity and an increase in the ignition length. All scenarios tested result in an underprediction of ignition length in comparison to experimental results; however, good agreement with the experimental trends is achieved. At low coflow temperatures, the effects of mixing intensity within the flowfield are seen to have the largest influence on ignition length, while at high coflow temperatures, the chemical source term in the CMC equation increases in magnitude, resulting in very little difference between predictions for different sets of turbulence constants. The inhomogeneous mixing model is compared using the standard turbulence constants. A reduction of ignition lengths in comparison to the AMC model is observed. In steady state simulation of the autoigniting flow, the inhomogeneous model is observed to predict both lifted flames and fully anchored flames, depending on coflow temperature.

L’enrichissement des hydrocarbures par l’hydrogène permet d’améliorer les performances de la combustion pauvre (augmentation de la réactivité, résistance à l’étirement, stabilité, réduction des polluants, …). Il est primordial de connaitre les caractéristiques de la combustion de ces combustibles hybrides dans différentes conditions, afin de pouvoir les utiliser d’une manière sûre et efficace dans les installations pratiques. L’approche expérimentale reste coûteuse et limitée à certaines conditions opératoires. Cependant, le calcul numérique peut constituer la solution la plus adaptée, compte tenu du progrès réalisé dans le domaine de l’informatique et de la modélisation. Dans ce contexte, ce travail que nous avons effectué à l’ICARE (Institut de Combustion, Aérothermique et Réactivité, CNRS Orléans) vise à compléter les résultats des essais expérimentaux. Les effets de la richesse du mélange et l’ajout de l’hydrogène sur la structure et la formation des polluants sont étudiés dans ce travail. L’augmentation de la richesse du combustible permet de stabiliser la flamme, mais augmente la température et produit plus de CO, CO2 et NOx. Par contre, l’addition de H2 augmente l’efficacité du mélange, stabilise la flamme avec une légère élévation de la température maximale et une diminution des fractions massiques de CO, CO2 et NOx. Le remplacement d’une fraction de 10% où même 20% du gaz principal par l’hydrogène améliore les performances des installations et ne nécessite aucune modification sur les systèmes de combustion. / Fuel blending represents a promising approach for reducing harmful emissions from combustion systems. The addition of hydrogen to hydrocarbon fuels affects both chemical and physical combustion processes. These changes affect among others flame stability, combustor acoustics, pollutant emissions and combustor efficiency. Only a few of these issues are understood. Therefore, it is important to examine these characteristics to enable using blend fuels in practical energy systems productions. The experimental approach is restricted in general to specific operating conditions (temperature, pressure, H2 percentage in the mixture, etc.) due to its high costs. However, the numerical simulation can represent a suitable less costly alternative. The aim of this study done at ICARE is to complete the experiments. Equivalence ratio and hydrogen enrichment effects on lean methane/air flame structure were studied. The increase of the equivalence ratio, increases flame temperature and stability but produces more CO, CO2 and NOx. Hydrogen blending, increases flame stability and reduces emissions. The replacement of 10% or 20% of the fuel by hydrogen enhances installation efficiency with no modifications needed on the combustion system.

En physique des explosifs, la postcombustion désigne la phase de combustion qui intervient après la fin de la détonation lorsque l’explosif considéré est initialement déficient en oxydant. Les produits de détonation, qui apparaissent sous la forme d’une boule de feu, peuvent alors à leur tour être oxydés, ce qui permet de libérer une quantité supplémentaire d’énergie dans l’écoulement et d’augmenter le souffle. Ce phénomène complexe est piloté par l’interaction entre des ondes de chocs, une zone de mélange turbulente créée par des instabilités hydrodynamiques de type Rayleigh-Taylor et Richtmyer-Meshkov, et une flamme de diffusion. Compte tenu de son effet significatif sur la performance d’une explosif, une bonne compréhension de la postcombustion est nécessaire afin de pouvoir la modéliser et déterminer avec précision les effets d’une charge donnée. A cette fin, des travaux, à la fois numériques et expérimentaux, ont été menés afin de mieux comprendre le processus de mélange intervenant dans les boules de feu puis le phénomène dans son ensemble. Afin de contourner les difficultés liées à la caractérisation des produits de détonation, cette étude s’est concentrée sur l’explosion de capacités sphériques sous pression qui permet de produire un écoulement similaire à celui provoqué par une détonation sphérique. Les résultats obtenus sont semblables à ceux de la littérature sur la postcombustion des explosifs et apportent un éclairage nouveau sur l’influence de certains paramètres tels que la masse de l’explosif ou les propriétés des perturbations initiant les instabilités. / In the field of high explosives, the afterburning corresponds to the combustion processes occurring right after the end of a detonation, when the explosive used is originally oxidizer-deficient. Its detonation products, which appears as a fireball, can then be oxidised. The additional energy that their combustion generates enhances the blast and improves the explosive performance. This complex phenomenon is driven by the interaction between shock waves, a turbulent mixing layer caused by the emergence of Raylegh-Taylor and Richtmyer-Meshkov instabilities, and a diffusion flame. Because of its significant influence on the blast, a good understanding of the afterburning is thus necessary in order to model and predict accurately the effects of a given explosive device. To this end, an experimental and numerical work was conducted in order to, first, better understand the mixing process inside fireballs and, then, the whole phenomenon. In order to avoid the difficulties due to the imprecise characterisation of the detonation products, this study focused on the explosions of pressurised vessels which produces a flow similar to the one following a spherical detonation. The results are in good agreement with the ones found in the literature about the afterburning of high explosives. They also shed a new light on the influence of some parameters such as the mass of the charge or the properties of the perturbations initiating the instabilities.

Pour concevoir des foyers aéronautiques plus fiables et moins polluants, les industriels ont de plus en plus recours à des simulations numériques s’appuyant sur de nombreux modèles physiques. Si l’on s’intéresse en particulier aux problématiques des charges thermiques pariétales et des émissions polluantes, la modélisation des phénomènes couplés de combustion, de formation des suies et de transfert radiatif est nécessaire. Ainsi, cette thèse a pour objectif de développer une méthodologie permettant de simuler ces phénomènes couplés de manière instationnaire, dans un foyer représentatif des systèmes industriels. Un modèle de formation des suies simple et robuste, à caractère empirique, a d’abord été mis au point sur une configuration de flamme 1D laminaire prémélangée. Ce modèle a été choisi car, étant compatible avec des mécanismes réactionnels globaux, il est bien adapté aux simulations instationnaires en géométrie complexe. Dans un deuxième temps, il a été appliqué à la simulation instationnaire de l’écoulement turbulent réactif diphasique dans un foyer doté d’un prototype d’injecteur industriel. Les niveaux de température obtenus ainsi que la topologie du champ de fraction volumique de suies ont été comparés aux résultats expérimentaux. Les écarts constatés ont été analysés et des corrections ont été proposées. Enfin, une stratégie de couplage entre l’approche LES (Large Eddy Simulation) et un outil de simulation des transferts radiatifs basé sur la méthode de Monte Carlo a été mise au point et éprouvée sur le foyer étudié. L’écoulement apparaît peu affecté par le rayonnement, mais en revanche, les transferts radiatifs ont un impact relativement important sur les flux reçus par les parois / Numerical simulations, involving numerous physical models, are more and more employed to design more reliable and less pollutant industrial combustors. In particular, focusing on wall thermal load and pollutant emission issues, coupled phenomena such as combustion, soot formation and radiative transfer have to be modelled. Thus, the aim of this PhD thesis is to develop a methodology to simulate these coupled phenomena in an unsteady way, in an industrial-like combustion chamber. A simple and robust empirical soot formation model has been developed and applied in a first step to a 1D laminar premixed flame configuration. This model was chosen because it is well adapted to unsteady simulations in complex geometries, as it is compatible with global reaction mechanisms. In a second step it was applied to the unsteady simulation of the two-phase turbulent reactive flow in a combustor equipped with an industrial injector prototype. Predicted temperature levels and topology of the soot volume fraction field were compared to experimental results. Some discrepancies were observed: they were analysed and corrections were proposed. Finally, a coupling strategy between the LES (Large Eddy Simulation) approach and a radiative transfer simulation tool based on the Monte Carlo method was developed and tested on the same combustor. It appears that radiative transfer does not greatly modify the flow, but has a relatively important effect on wall heat fluxes.