This dissertation addresses the analysis of partially premixed flame configurations and the detection and characterization of their local flame regimes. First, the identification of flame regimes in experimental data is intensively discussed. Current methods for combustion regime characterization, such as the flame index, rely on 3D gradient information that is not accessible with available experimental techniques. Here, a method is proposed for reaction zone detection and characterization, which can be applied to instantaneous 1D Raman/Rayleigh line measurements of major species and temperature as well as to the results of laminar and turbulent flame simulations, without the need for 3D gradient information. Several derived flame markers, namely the mixture fraction, the heat release rate and the chemical explosive mode, are combined to detect and characterize premixed versus non-premixed reaction zones. The methodology is developed and evaluated using fully resolved simulation data from laminar flames. The fully resolved 1D simulation data are spatially filtered to account for the difference in spatial resolution between the experiment and the simulation, and experimental uncertainty is superimposed onto the filtered numerical results to produce Raman/Rayleigh equivalent data. Then, starting from just the temperature and major species, a constrained homogeneous batch reactor calculation gives an approximation of the full thermochemical state at each sample location. Finally, the chemical explosive mode and the heat release rate are calculated from this approximated state and compared to those calculated directly from the simulation data. After successful validation, the approach is applied to Raman/Rayleigh line measurements from laminar counterflow flames, a mildly turbulent lifted flame and turbulent benchmark cases. The results confirm that the reaction zones can be reliably detected and characterized using experimental data. In contrast to other approaches, the presented methodology circumvents uncertainties arising from the use of limited gradient information and offers an alternative to known reaction zone identification methods. Second, this work focuses on the flame structure of partially premixed dimethyl ether (DME) flames. DME flames form significant intermediate hydrocarbons in the reaction zone and are classified as the next more complex fuel candidate in research after methane. To simulate DME combustion processes, accurate predictions by computational combustion models are required. To evaluate such models and to identify appropriate flame regimes, numerical simulations are necessary. Therefore, fully resolved simulations of laminar dimethyl ether flames, defined by different levels of premixing, are performed. Further, the qualitative two-dimensional structures of the partially premixed DME flames are discussed and analyses are carried out at selected slices and compared to each other as well as to experimental data. Further, the flamelet/progress variable (FPV) approach is investigated to predict the partially premixed flame structures of the DME flames. In the context of the FPV approach, a rigorous analysis of the underlying manifold is carried out based on the newly developed regime identification approach and an a priori analysis. The most promising flamelet look-up table is chosen for the fully coupled tabulated chemistry simulations and the results are further compared to the fully resolved simulation data.

La combustion diphasique implique de nombreux phénomènes physiques complexes, comprenant l'atomisation, la dispersion, l'évaporation et la combustion. Bien que la simulation numérique soit un outil performant pour aborder ces différentes interactions entre les phases liquides et gazeuses, la méthode doit être validée par des études expérimentales fiables. Par conséquent, des données expérimentales précises sur la structure de la flamme et sur les propriétés de la phase liquide et gazeuse le long des étapes d'évaporation et de combustion sont nécessaires. La complexité des configurations aéronautiques réelles implique d'étudier l'effet des propriétés locales sur la dynamique des flammes pour une configuration canonique. Ce travail, réalisé dans le cadre du projet ANR TIMBER, a pour objectif d'améliorer la compréhension de la combustion en flux diphasique, ainsi que de produire une base de données efficace et originale pour la validation des modèles utilisés dans les LES. / Liquid fuels are the primary energy source in a wide range of applications including industrial and residential furnaces, internal combustion engines and propulsion systems. Pollutant emission reduction is currently one of the major constraints for the design of the next generation combustion chamber. Spray combustion involves many complex physical phenomena including atomization, dispersion, evaporation and combustion, which generally take place simultaneously or within very small regions in the combustion chambers. Although numerical simulation is a valuable tool to tackle these different interactions between liquid and gas phases, the method needs to be validated through reliable experimental studies. Therefore, accurate experimental data on flame structure and on liquid and gas properties along the evaporation and combustion steps are needed and are still challenging. A joint effort between numerical and experimental teams is necessary to meet tomorrow's energy challenges and opportunities. The complexity of the real aeronautical configurations implies to study the effect of local properties in flame dynamics on a canonical configuration, which presents the essential feature of very well defined boundary conditions. This work, carried out within the framework of the ANR TIMBER project, aims to improve the understanding of two-phase flow combustion, as well as to produce an efficient and original database for the validation of the models used in LES.

This dissertation addresses the analysis of partially premixed flame configurations and the detection and characterization of their local flame regimes. First, the identification of flame regimes in experimental data is intensively discussed. Current methods for combustion regime characterization, such as the flame index, rely on 3D gradient information that is not accessible with available experimental techniques. Here, a method is proposed for reaction zone detection and characterization, which can be applied to instantaneous 1D Raman/Rayleigh line measurements of major species and temperature as well as to the results of laminar and turbulent flame simulations, without the need for 3D gradient information. Several derived flame markers, namely the mixture fraction, the heat release rate and the chemical explosive mode, are combined to detect and characterize premixed versus non-premixed reaction zones. The methodology is developed and evaluated using fully resolved simulation data from laminar flames. The fully resolved 1D simulation data are spatially filtered to account for the difference in spatial resolution between the experiment and the simulation, and experimental uncertainty is superimposed onto the filtered numerical results to produce Raman/Rayleigh equivalent data. Then, starting from just the temperature and major species, a constrained homogeneous batch reactor calculation gives an approximation of the full thermochemical state at each sample location. Finally, the chemical explosive mode and the heat release rate are calculated from this approximated state and compared to those calculated directly from the simulation data. After successful validation, the approach is applied to Raman/Rayleigh line measurements from laminar counterflow flames, a mildly turbulent lifted flame and turbulent benchmark cases. The results confirm that the reaction zones can be reliably detected and characterized using experimental data. In contrast to other approaches, the presented methodology circumvents uncertainties arising from the use of limited gradient information and offers an alternative to known reaction zone identification methods. Second, this work focuses on the flame structure of partially premixed dimethyl ether (DME) flames. DME flames form significant intermediate hydrocarbons in the reaction zone and are classified as the next more complex fuel candidate in research after methane. To simulate DME combustion processes, accurate predictions by computational combustion models are required. To evaluate such models and to identify appropriate flame regimes, numerical simulations are necessary. Therefore, fully resolved simulations of laminar dimethyl ether flames, defined by different levels of premixing, are performed. Further, the qualitative two-dimensional structures of the partially premixed DME flames are discussed and analyses are carried out at selected slices and compared to each other as well as to experimental data. Further, the flamelet/progress variable (FPV) approach is investigated to predict the partially premixed flame structures of the DME flames. In the context of the FPV approach, a rigorous analysis of the underlying manifold is carried out based on the newly developed regime identification approach and an a priori analysis. The most promising flamelet look-up table is chosen for the fully coupled tabulated chemistry simulations and the results are further compared to the fully resolved simulation data.

La nature conflictuelle des contraintes de performances, d'opérabilité et de respect des normes environnementales conduit les motoristes à optimiser finement la géométrie du brûleur afin d'identifier le meilleur design.La Simulation aux Grande Echelles (SGE) est aujourd'hui un outil performant et est déployé de manière courante dans les Bureaux d'Etudes pour la prédiction des propriétés macroscopiques de l'écoulement.Toutefois, de nombreux phénomènes influencés par les effets de chimie complexe, tels que la stabilisation, l'extinction de flamme et la formation des polluants, reste un problème crucial.En effet, la description des effets de chimie complexe nécessite l'utilisation de modèles cinétiques détaillés imposant des coûts de calculs prohibitifs, des problèmes de raideurs numérique et des difficultés de couplage avec les échelles non résolues turbulentes.Afin d'inclure une description des processus chimiques, dans les simulations numériques de chambres de combustion réelles, des modèles réduits doivent être proposés.Dans cette thèse, une méthode originale, appelée chimie virtuelle optimisée, est développée.Cette stratégie a pour objectif la description de la structure chimique de la flamme et la formation des polluants dans des configurations de flamme représentatives.Les schémas cinétiques virtuels optimisés, composés de réactions virtuelles et d'espèces virtuelles, sont construits par optimisation des paramètres réactionnels et des propriétés thermochimiques des espèces virtuelles afin de capturer les propriétés de flamme d'intérêt. / The conflicting nature of performance, operability and environmental constraints leads engine manufacturers to perform a fine optimization of the burner geometry to find the best design compromise.Large Eddy Simulation (LES) is an attractive tool to achieve this challenging task, and is routinely used in design office to capture macroscopic flow features.However, the prediction of phenomena influenced by complex kinetic effects, such as flame stabilization, extinction and pollutant formation, is still a crucial issue.Indeed, the comprehensive description of combustion chemistry effects requires the use of detailed models imposing prohibitive computational costs, numerical stiffness and difficulties related to model the coupling with unresolved turbulent scales.Reduced-cost chemistry description strategies must then be proposed to account for kinetic effects in LES of real combustion chambers.In this thesis an original modeling approach, called virtual optimized chemistry, is developed.This strategy aims at describing the chemical flame structure and pollutant formation in relevant flame configurations, at a low computational cost.Virtual optimized kinetic schemes, composed by virtual reactions and virtual species, are built through optimization of both kinetic rate parameters and virtual species thermo-chemical properties so as to capture reference target flame quantity.

La régulation des polluants a mené à la création de nouveaux systèmes de combustion. Le carburant étant stocké sous forme liquide, sa transformation jusqu’à sa combustion est complexe. La capacité de la Simulation aux grandes échelles à simuler des écoulements turbulents réactifs a été montrée sur des cas académiques comme sur des configurations industrielles, tout en prenant en compte les phénomènes multiphysiques intervenant dans ces configurations, mais les études sur la structure de flamme diphasique sont encore trop peu nombreuses. La présence de deux solveurs pour la simulation d’une phase liquide étant disponible dans le code AVBP, leur utilisation permet une comparaison et une compréhension des phénomènes en jeu combinant dispersion, évaporation, et combustion. La première partie de l’étude relate la validation du modèle d’injection FIM-UR. Ce modèle est capable de reconstruire les profils de vitesses et de granulométrie à l’injecteur sans avoir à simuler les phénomènes d’atomisation primaire et secondaire. Une validation en régime turbulent avait déjà été réalisée, et on propose ici de valider le modèle dans un cas laminaire. Des comparaisons entre simulations monodisperses et polydisperse et des expériences sont effectuées. La simulation monodisperse Lagrangienne donne une bonne structure globale mais la simulation polydisperse Lagrangienne permet de retrouver le comportement au centre du cône avec la présence des petites gouttes et à la périphérie du cône par la présence des grosses gouttes. De plus, des améliorations sont apportées au modèle pour le formalisme Eulérien et montrent de bons résultats. La partie suivante s’intéresse à caractériser un spray polydisperse par une distribution monodisperse. En effet, au cas où une approche polydisperse n’est pas possible, le choix du diamètre moyen à prendre pour une simulation monodisperse est délicat. On propose donc d’analyser le comportement d’un spray polydisperse en le comparant à ceux de sprays monodisperses. Deux configurations académiques sont choisies : des cas de Turbulence Homogène Isotrope chargée en particules pour étudier la dynamique, et des calculs d’évaporation 0D. Trois paramètres sont étudiés pour la dynamique : la concentration préférentielle (ou ségrégation), la traînée moyenne et la traînée réduite moyenne. Cette dernière et la ségrégation de la distribution polydisperse semblent affectées par les tailles de goutte les plus faibles, et la concentration préférentielle apparait alors comme la moyenne des ségrégations des classes qui la composent pondérées par l’inverse du nombre de Stokes associé à chacune de ces classes. La traînée moyenne de la simulation polydisperse possède un comportement proche des diamètres moyens D10 et D20. Ces analyses nous poussent donc à choisir le D10 pour caractériser la dynamique d’un spray polydisperse. Les calculs d’évaporation 0D ne permettent pas dans un premier temps de caractériser efficacement la masse évaporée d’un spray polydisperse par celle d’un spray monodisperse équivalent, mais la définition de nouveaux diamètres issus de la littérature des lits fluidisés comme le D50% le permet, ce qui le place autour du D32. On propose donc de caractériser l’évaporation d’un spray polydisperse par ce diamètre. Enfin, la dernière partie étudie la structure de flamme diphasique dans la chambre MERCATO, à l’aide du formalisme Lagrangien, monodisperse et polydisperse, mais aussi en utilisant le formalisme Eulérien. La validation du modèle FIM-UR du premier chapitre et ses améliorations sont utilisées pour représenter les conditions d’injection liquide. En plus d’un calcul polydisperse, deux simulations monodisperses Lagrangiennes sont réalisées en prenant les diamètres moyens D10 et D32, suite à la partie précédente. Des comparaisons qualitatives et des validations sont réalisées, en comparant des profils de vitesses gazeuses axiale et fluctuante et vitesse axiale liquide issus de l’expérience. / Regulations on pollutants have led to the creation of new combustion systems. Giving that fuel is stored in a liquid form, its evolution until combustion is complex. The ability of Large Eddy Simulation has been demonstrated on academic cases, as well as on industrial configurations, by taking into account the multi-physics phenomena, but there is a lack of studies about two-phase flow flame structures. Two solvers for the simulation of two-phase flows are available in the AVBP code, hence both simulations are performed to compare and increase understanding of the phenomena involved such as dispersion, evaporation and combustion. The first part of the study focuses on the validation of the FIM-UR injection model. This model is able to build velocity and droplet profiles at the injector, without simulating primary and secondary break up. A validation in a turbulent case has already been done, and this study validates the model in a laminar case. Comparisons between monodisperse and polydisperse simulations, and experiments are performed. The monodisperse Lagrangian simulation shows good results but the polydisperse simulation is able to represent profiles in the center of the cone by small droplets and at the peripheral part of the cone, by big ones. Moreover, improvements in the Eulerian model exhibit good results. The next section tries to evaluate the impact of polydispersion. Indeed, when a polydisperse approach is not available, choosing the mean diameter can be tricky. A comparison between the behavior of polydisperse spray and monodisperse sprays ones is realised. Two academic cases are studied: Homogeneous Isotropic Turbulence with particles to analyze the dynamics, and 0D evaporation cases. For the dynamics, preferential concentration, mean drag and reduced mean drag are studied. The latter and preferential concentration are affected by small droplets, and the preferential concentration of a polydisperse spray is equivalent to the average of preferential concentration of classes, extracted from the polydisperse distribution, weighted by the inverse of the Stokes number of each class. The mean drag behaves like the D10 and D20 mean drags. This analysis allows us to choose the D10 to characterize a polydisperse distribution for the dynamics. Zero-D evaporation simulations cannot characterize the polydisperse spray evaporated mass by the evaporated mass of monodisperses sprays. New definitions of diameters from fluidized bed literature enable the use of D50%, which is close to D32. We propose to use this diameter to characterize the evaporation of a polydisperse spray. Finally, the last section studies the structure of two-phase flames in the MERCATO bench, using the Lagrangian formalism, monodisperse and polydisperse but also using the Eulerian formalism. The validation of FIM-UR model and improvements from the first section are used to represent liquid injection conditions. A polydisperse simulation is realized and two monodisperse simulations are computed using mean diameters D10 and D32, thanks to the previous section. Qualitative comparisons and validations are realized, comparing gaseous velocity profiles and liquid velocity profiles. Good agreements are found and the mean diameter D32 seems to be close to the polydisperse spray. A comparison between mean flames is done with an Abel transform of the flame from the experiments. The flame has an "M shape", anchored by small recirculation zones out of the swirler, and by a point at the tip of the central recirculation zone. Then, the impact of droplet distributions is analyzed. Even if few bigger droplets from the polydisperse distribution are convected in the hot gases due to bigger particular time and evaporation time, two-phase flow flame structures are equivalent. Different combustion regimes appeared with premixed flames and pockets of fuel burning in the hot gases.

<p>  </p> <p>With economies shifting towards net-zero carbon emissions, there is an increased interest in carbon-free energy carriers. Hydrogen is a potential carbon-free energy source. However, it poses several production, infrastructural, and safety challenges. Ammonia blends have been identified as a potential hydrogen carrier and fuel for gas turbine combustion. Partially cracked ammonia mixtures consist of large quantities of hydrogen that help overcome the disadvantages of pure ammonia combustion. The presence of nitrogen in the fuel blends leads to increased NO_x emissions, and therefore lean premixed combustion is necessary to curb these emissions. Understanding the flame features, precursors, and dynamics of blowout of such blends due to lean conditions is essential for stable operation, lean blowout prediction, and control. </p> <p><br></p> <p>In this study, high-fidelity large eddy simulations for turbulent premixed ammonia/hydrogen/nitrogen-air flames in an axisymmetric, unconfined, bluff-body stabilized burner are performed to gain insights into lean blowout dynamics. Partially cracked ammonia (40% NH₃, 45% H₂, and 15% N₂, by volume) is chosen as fuel since its laminar burning velocity is comparable to CH4-air mixtures. A finite rate chemistry model with a detailed chemical kinetic mechanism (36 species and 247 reactions) is utilized to capture characteristics of various species during blowout. A comprehensive study of the flow field and flame structure for a weakly stable burning at an equivalence ratio of 0.5 near the blowout limit is presented. Further, the effects of blowout on the heat release rate, vorticity, distribution of major species, and ignition radicals are studied at four time instances at blowout velocity of 70 m/s. Since limited data is available on turbulent premixed combustion of partially cracked ammonia, such studies are essential in understanding flame behavior and uncertainties with regard to blowout.</p>