The distributions of flow topologies within the flames representing the corrugated flamelets, thin reaction zones, and broken reaction zone regimes of premixed turbulent combustion are investigated using direct numerical simulation data of statistically planar turbulent H 2 -air flames with an equivalence ratio φ = 0.7. It was found that the diminishing influence of dilatation rate with increasing Karlovitz number has significant influences on the statistical behaviors of the first, second, and third invariants (i.e., P , Q, and R) of the velocity gradient tensor. These differences are reflected in the distributions of the flow topologies within the flames considered in this analysis. This has important consequences for those topologies that make dominant contributions to the scalar-turbulence interaction and vortexstretching terms in the scalar dissipation rate and enstrophy transport equations, respectively. Detailed physical explanations are provided for the observed regime dependences of the flow topologies and their implications on the scalar dissipation rate and enstrophy transport.

Interactions of turbulence, molecular and energy transport coupled with chemistry play a crucial role in the evolution of flame surface geometry, propagation, annihilation and local extinction/re-ignition characteristics of intensely turbulent premixed flames. This study seeks to understand how these interactions affect flame surface annihilation of lean hydrogen-air premixed turbulent flames. Direct numerical simulations (DNS) are conducted with detailed reaction mechanism and transport properties for hydrogen-air flames, at different parametric conditions. Flame particle tracking (FPT) technique is used to follow specific flame surface segments. An analytical expression for the local displacement flame speed (S d ) of a temperature isosurface is considered and the contributions of transport, chemistry and kinematics on the displacement flame speed at different turbulence-flame interaction conditions are identified. In general, the displacement flame speed for the flame particles is found to increase with time for all conditions considered. This is because, eventually all flame surfaces and their resident flame particles approach annihilation by reactant island formation at the end of stretching and folding processes induced by turbulence. Principal curvature evolution statistics obtained using FPT suggest that these islands are ellipsoidal on average, enclosing fresh reactants. Further examinations show that the increase in S d is caused by the increased negative curvature of the flame surface and eventual homogenization of temperature gradients, as these reactant islands shrink due to flame propagation and turbulent mixing. Finally, the evolution of the normalized, averaged, displacement flame speed vs. stretch Karlovitz number was found to collapse on a narrow band, suggesting that a unified description of flame speed dependence on stretch rate may be possible in the Lagrangian description.

Auto-ignition characteristics of compositionally homogeneous reactant mixtures in the presence of thermal non-uniformities and turbulent velocity fluctuations were computationally investigated. The main objectives were to quantify the observed ignition characteristics and numerically validate the theory of the turbulent ignition regime diagram recently proposed by Im et al. [H.G. Im, P. Pal, M.S. Wooldridge, A.B. Mansfield, Combustion Science and Technology, 2015] that provides a framework to predict ignition behavior a priori based on the thermo-chemical properties of the reactant mixture and initial flow and scalar field conditions. Ignition regimes were classified into three categories: weak (where deflagration is the dominant mode of fuel consumption), reaction-dominant strong, and mixing-dominant strong (where volumetric ignition is the dominant mode of fuel consumption). Two-dimensional (2D) direct numerical simulations (DNS) of auto-ignition in a lean syngas/air mixture with uniform mixture composition at highpressure, low-temperature conditions were performed in a fixed volume. The initial conditions considered two-dimensional isotropic velocity spectrums, temperature fluctuations and localized thermal hot spots. A number of parametric test cases, by varying the characteristic turbulent Damköhler and Reynolds numbers, were investigated. The evolution of the auto-ignition phenomena, pressure rise, and heat release rate were analyzed. In addition, combustion mode analysis based on front propagation speed and computational singular perturbation (CSP) was applied to characterize the auto-ignition phenomena. All results supported that the observed ignition behaviors were consistent with the expected ignition regimes predicted by the theory of the regime diagram. This work provides new high-fidelity data on syngas ignition characteristics over a broad range of conditions and demonstrates that the regime diagram serves as a predictive guidance in the understanding of various physical and chemical mechanisms controlling auto-ignition in thermally inhomogeneous and compositionally homogeneous turbulent reacting flows.

An updated reduced gas-phase kinetic mechanism was developed and integrated with aerosol models to predict soot formation characteristics in ethylene nonpremixed and premixed flames. A primary objective is to investigate the sensitivity of the soot formation to various chemical pathways for large polycyclic aromatic hydrocarbons (PAH). The gas-phase chemical mechanism adopted the KAUST-Aramco PAH Mech 1.0, which utilized the AramcoMech 1.3 for gas-phase reactions validated for up to C2 fuels. In addition, PAH species up to coronene (C 24 H 12 or A7) were included to describe the detailed formation pathways of soot precursors. In this study, the detailed chemical mechanism was reduced from 397 to 99 species using directed relation graph with expert knowledge (DRG-X) and sensitivity analysis. The method of moments with interpolative closure (MOMIC) was employed for the soot aerosol model. Counterflow nonpremixed flames at low strain rate sooting conditions were considered, for which the sensitivity of soot formation characteristics to different nucleation pathways were investigated. Premixed flame experiment data at different equivalence ratios were also used for validation. The findings show that higher PAH concentrations result in a higher soot nucleation rate, and that the total soot volume and average size of the particles are predicted in good agreement with experimental results. Subsequently, the effects of different pathways, with respect to pyrene-or coronene-based nucleation models, on the net soot formation rate were analyzed. It was found that the nucleation processes (i.e., soot inception) are sensitive to the choice of PAH precursors, and consideration of higher PAH species beyond pyrene is critical for accurate prediction of the overall soot formation.

A computational study was conducted to investigate the characteristics of auto-ignition in a syngas mixture at high-pressure and low-temperature conditions in the presence of thermal inhomogeneities. Highly resolved one-dimensional numerical simulations incorporating detailed chemistry and transport were performed. The temperature inhomogeneities were represented by a global sinusoidal temperature profile and a local Gaussian temperature spike (hot spot). Reaction front speed and front Damköhler number analyses were employed to characterise the propagating ignition front. In the presence of a global temperature gradient, the ignition behaviour shifted from spontaneous propagation (strong) to deflagrative (weak), as the initial mean temperature of the reactant mixture was lowered. A predictive Zel'dovich-Sankaran criterion to determine the transition from strong to weak ignition was validated for different parametric sets. At sufficiently low temperatures, the strong ignition regime was recovered due to faster passive scalar dissipation of the imposed thermal fluctuations relative to the reaction timescale, which was quantified by the mixing Damköhler number. In the presence of local hot spots, only deflagrative fronts were observed. However, the fraction of the reactant mixture consumed by the propagating front was found to increase as the initial mean temperature was lowered, thereby leading to more enhanced compression-heating of the end-gas. Passive scalar mixing was not found to be important for the hot spot cases considered. The parametric study confirmed that the relative magnitude of the Sankaran number translates accurately to the quantitative strength of the deflagration front in the overall ignition advancement.

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a b s t r a c tDirect Numerical Simulations (DNS) of ethylene/air diffusion flame extinctions in decaying twodimensional turbulence were performed. A Damköhler-number-based flame extinction criterion as provided by classical large activation energy asymptotic (AEA) theory is assessed for its validity in predicting flame extinction and compared to one based on Chemical Explosive Mode Analysis (CEMA) of the detailed chemistry. The DNS code solves compressible flow conservation equations using high order finite difference and explicit time integration schemes. The ethylene/air chemistry is simulated with a reduced mechanism that is generated based on the directed relation graph (DRG) based methods along with stiffness removal. The numerical configuration is an ethylene fuel strip embedded in ambient air and exposed to a prescribed decaying turbulent flow field. The emphasis of this study is on the several flame extinction events observed in contrived parametric simulations. A modified viscosity and changing pressure (MVCP) scheme was adopted in order to artificially manipulate the probability of flame extinction. Using MVCP, pressure was changed from the baseline case of 1 atm to 0.1 and 10 atm. In the high pressure MVCP case, the simulated flame is extinction-free, whereas in the low pressure MVCP case, the simulated flame features frequent extinction events and is close to global extinction. Results show that, despite its relative simplicity and provided that the global flame activation temperature is correctly calibrated, the AEA-based flame extinction criterion can accurately predict the simulated flame extinction events. It is also found that the AEA-based criterion provides predictions of flame extinction that are consistent with those provided by a CEMA-based criterion. This study supports the validity of a simple Damköhler-number-based criterion to predict flame extinction in engineering-level CFD models.

The method of moments with interpolative closure (MOMIC) for soot formation and growth provides a detailed modeling framework maintaining a good balance in generality, accuracy, robustness, and computational efficiency. This study presents several computational issues in the development and implementation of the MOMIC-based soot modeling for direct numerical simulations (DNS). The issues of concern include a wide dynamic range of numbers, choice of normalization, high effective Schmidt number of soot particles, and realizability of the soot particle size distribution function (PSDF). These problems are not unique to DNS, but they are often exacerbated by the high-order numerical schemes used in DNS. Four specific issues are discussed in this article: the treatment of soot diffusion, choice of interpolation scheme for MOMIC, an approach to deal with strongly oxidizing environments, and realizability of the PSDF. General, robust, and stable approaches are sought to address these issues, minimizing the use of ad hoc treatments such as clipping. The solutions proposed and demonstrated here are being applied to generate new physical insight into complex turbulence-chemistry-soot-radiation interactions in turbulent reacting flows using DNS.