Large Eddy Simulation of MILD combustion using finite rate chemistry: Effect of combustion sub-grid closure

In this work, we present a detailed comparison between the conventional Partially Stirred Reactor (PaSR) combustion model and two implicit combustion models, named Quasi Laminar Finite Rate (QLFR) model and Laminar Finite Rate (LFR) model, respectively. Large Eddy Simulation (LES) is employed and the Adelaide Jet in Hot Co-flow (AJHC) burner is chosen as validation case. In the implicit combustion models, the filtered source term comes directly from the chemical term, without inclusion of turbulence effects. Results demonstrate that the two implicit models behave similarly to the conventional PaSR model, for the mean and root-mean-square of the temperature and species mass fractions, and that all models provide very satisfactory predictions, especially for the mean values. This justifies the use of implicit combustion models in low Damköhler number (Da ?≤? 1.0) systems. The QLFR model allows to reduce the computational cost of about three times, compared to the LFR model. Moreover, the comparison between two 4-step global mechanisms and the KEE58 mechanism proves the importance of finite rate chemistry in MILD combustion.     

An a priori assessment of the Partially Stirred Reactor (PaSR) model for MILD combustion

Moderate or Intense Low-oxygen Dilution (MILD) combustion has drawn increasing attention as it allows to avoid the thermo-chemical conditions prone to the formation of pollutant species while ensuring high energy efficiency and fuel flexibility. MILD combustion is characterized by a strong competition between turbulent mixing and chemical kinetics so that turbulence-chemistry interactions are naturally strengthened and unsteady phenomena such as local extinction and re-ignition may occur. The underlying physical mechanisms are not fully understood yet and the validation of combustion models featuring enhanced predictive capabilities is required. Within this context, high-fidelity data from Direct Numerical Simulation (DNS) represent a great opportunity for the assessment and the validation of combustion closure formulations. In this study, the performance of the Partially Stirred Reactor (PaSR) combustion model in MILD conditions is a priori assessed on Direct Numerical Simulations (DNS) of turbulent combustion of MILD mixtures in a cubical domain. Modeled quantities of interest, such as heat release rate and reaction rates of major and minor species, are compared to the corresponding filtered quantities extracted from the DNS. Different submodels for the key model parameters, i.e., the chemical time scale τ_c and the mixing time scale τ_mix, are considered and their influence on the results is evaluated. The results show that the mixing time scale is the leading scale in the investigated cases. The best agreement with the DNS data regarding the prediction of heat release rate and chemical source terms is achieved by the PaSR model that employs a local dynamic approach for the estimation of the mixing time scale. An overestimation of the OH species source terms occurs in limited zones of the computational domain, characterized by low heat release rates.     

The effect of fuel inlet turbulence intensity on H2/CH4 flame structure of MILD combustion using the LES method

Large eddy simulations (LES) are employed to investigate the effect of the inlet turbulence intensity on the H₂/CH₄ flame structure in a hot and diluted co-flow stream which emulates the (Moderate or Intense Low-oxygen Dilution) MILD combustion regime. In this regard, three fuel inlet turbulence intensity profiles with the values of 4%, 7% and 10% are superimposed on the annular mixing layer. The effects of these changes on the flame structure under the MILD condition are studied for two oxygen concentrations of 3% and 9% (by mass) in the oxidiser stream and three hot co-flow temperatures 1300, 1500 and 1750 K. The turbulence-chemistry interaction of the numerically unresolved scales is modelled using the (Partially Stirred Reactor) PaSR method, where the full mechanism of GRI-2.11 represents the chemical reactions. The influences of the turbulence intensity on the flame structure under the MILD condition are studied by using the profile of temperature, CO and OH mass fractions in both physical and mixture fraction spaces at two downstream locations. Also, the effects of this parameter are investigated by contours of OH, HCO and CH₂O radicals in an area near the nozzle exit zone. Results show that increasing the fuel inlet turbulence intensity has a profound effect on the flame structure particularly at low oxygen mass fraction. This increment weakens the combustion zone and results in a decrease in the peak values of the flame temperature and OH and CO mass fractions. Furthermore, increasing the inlet turbulence intensity decreases the flame thickness, and increases the MILD flame instability and diffusion of un-burnt fuel through the flame front. These effects are reduced by increasing the hot co-flow temperature which reinforces the reaction zone.     

Large-eddy simulation of MILD combustion using partially stirred reactor approach

Subgrid-scale (SGS) parameterization and method for calculating filtered reaction rate are critical components of an accurate large-eddy simulation (LES) of turbulent flames. In this study, we integrate gradient-type structural SGS models with a partially stirred reactor approach by using detailed chemical kinetics to simulate a turbulent methane/hydrogen jet flame under moderate or intense low-oxygen dilution (MILD) conditions. The study examines two oxygen dilution levels. The framework is assessed through a systematic and comprehensive comparison of temperature, and mass fractions of major and minor species with experimental data and other reference simulation results. Overall, the statistics of the combustion field show excellent agreement with measurements at different axial locations, and a significant improvement compared to some previous simulations. It suggests that the proposed nonlinear LES framework is able to accurately model MILD combustion with reasonable computational cost.     

SGS Reaction rate modelling for MILD combustion based on machine-learning combustion mode classification: Development and a priori study

A neural network (NN) aided model is proposed for the filtered reaction rate in moderate or intense low-oxygen dilution (MILD) combustion. The framework of the present model is based on the partially stirred reactor (PaSR) approach, and the fraction of the reactive structure appearing in the PaSR is predicted using different NN’s, to consider both premixed and non-premixed conditions while allowing the use of imbalanced training data between premixed and non-premixed combustion direct numerical simulation (DNS) data. The key ingredient in the present model is the use of local combustion mode prediction performed by using another NN, which is developed in a previous study. The trained model was then assessed by using two unknown combustion DNS cases, which yields much higher dilution level (more intense MILD condition) and higher Karlovitz number than the DNS cases used as training data. The model performance assessment has been carried out by means of the Pearson’s correlation coefficient and mean squared error. For both the present model and zeroth-order approximated reaction rate, the correlation coefficient with the target values shows relatively high values, suggesting that the trend of predicted field, by the present model and zeroth-order approximation, is well correlated with the actual reaction rate field. This suggests that the use of PaSR equation is promising if the fraction of the reactive structure is appropriately predicted, which is the objective in the present study. On the other hand, substantially lower mean squared error is observed for a range of filter sizes for the present model than that for the zeroth-order approximation. This suggests that the present filtered reaction rate model can account for the SGS contribution reasonably well.     

LES modelling of turbulent non-premixed jet flames with correlated dynamic adaptive chemistry

Large eddy simulations (LES) for turbulent flames with detailed kinetic mechanisms have received growing interest. However, a direct implementation of detailed kinetic mechanisms in LES modelling of turbulent combustion remains a challenge due to the requirement of huge computational resources. An on-the-fly mechanism reduction method named correlated dynamic adaptive chemistry (CoDAC) is proposed to overcome this issue. A LES was conducted for Sandia Flame-D, with the reaction mechanism of GRI-Mech 3.0 consisting of 53 species and 325 reactions. The reduction threshold used in LES was obtained a priori by using auto-ignition model and partially stirred reactor (PaSR) with pairwise mixing model. LES results with CoDAC are in good agreement with experimental data and those without reduction. The conditional mean of the number of selected species indicates that a large size of locally reduced mechanism is required in the reaction zone where CH₄ is destructed. A computational time analysis shows that the PaSR model predicts better than the auto-ignition model on the wall time reduction with CoDAC in LES.     

Numerical study of the effect of turbulence on rate of reactions in the MILD combustion regime

In this paper, the importance of fluctuations in flow field parameters is studied under MILD combustion conditions. In this way, a turbulent non-premixed CH₄+H₂ jet flame issuing into a hot and deficient co-flow air is modeled using the RANS Axisymmetric equations. The modeling is carried out using the EDC model to describe the turbulence-chemistry interaction. The DRM-22 reduced mechanism and the GRI2.11 full mechanism are used to represent the chemical reactions of H₂/methane jet flame. Results illustrate that although the fluctuations in temperature field are small and the reaction zone volume are large in the MILD regime, the fluctuations in temperature and species concentrations are still effective on the flow field. Also, inappropriate dealing with the turbulence effect on chemistry leads to errors in prediction of temperature up to 15% in the present flame. By decreasing of O₂ concentration of hot co-flow air, the effect of fluctuations in flow field parameters on flame characteristics are still significant and its effect on species reaction rates does not decrease. On the other hand, although decreasing of jet inlet Reynolds number at constant inlet turbulence intensity addresses to smaller fluctuations in flow filed, it does not lead to lower the effect of turbulence on species distribution and temperature field under MILD combustion conditions.     

Generalisation of the eddy-dissipation concept for jet flames with low turbulence and low Damköhler number

Moderate or intense low oxygen dilution (MILD) combustion has been the focus of a range of fundamental experimental and numerical studies. Reasonable agreement between experimental and numerical investigations, however, requires finite-rate chemistry models and, often, ad hoc model adjustment. To remedy this, an adaptive eddy dissipation concept (EDC) combustion model has previously been developed to target conditions encountered in MILD combustion; however, this model relies on a simplified, pre-defined assumption about the combustion chemistry. The present paper reports a generalised version of the modified EDC model without the need for an assumed, single-step chemical reaction or ad hoc coefficient tuning. The results show good agreement with experimental measurements of two CH₄/H₂ flames in hot coflows, showing improvements over the standard EDC model as well as the previously published modified EDC model. The updated version of the EDC model also demonstrates the capacity to reproduce the downstream transition in flame structure of a MILD jet flame seen experimentally, but which has previously proven challenging to capture computationally. Analyses of the previously identified dominant heat-release reactions provide insight into the structural differences between a conventional autoignitive flame and a flame in the MILD combustion regime, whilst highlighting the requirement for a generalised EDC combustion model.     

Modelling alkali metal emissions in large-eddy simulation of a preheated pulverised-coal turbulent jet flame using tabulated chemistry

The numerical modelling of alkali metal reacting dynamics in turbulent pulverised-coal combustion is discussed using tabulated sodium chemistry in large eddy simulation (LES). A lookup table is constructed from a detailed sodium chemistry mechanism including five sodium species, i.e. Na, NaO, NaO₂, NaOH and Na₂O₂H₂, and 24 elementary reactions. This sodium chemistry table contains four coordinates, i.e. the equivalence ratio, the mass fraction of the sodium element, the gas-phase temperature, and a progress variable. The table is first validated against the detailed sodium chemistry mechanism by zero-dimensional simulations. Then, LES of a turbulent pulverised-coal jet flame is performed and major coal-flame parameters compared against experiments. The chemical percolation devolatilisation (CPD) model and the partially stirred reactor (PaSR) model are employed to predict coal pyrolysis and gas-phase combustion, respectively. The response of the five sodium species in the pulverised-coal jet flame is subsequently examined. Finally, a systematic global sensitivity analysis of the sodium lookup table is performed and the accuracy of the proposed tabulated sodium chemistry approach has been calibrated.     

Transported PDF simulation of turbulent CH4/H2 flames under MILD conditions with particle-level sensitivity analysis

Transported probability density function (TPDF) simulation with sensitivity analysis has been conducted for turbulent non-premixed CH₄/H₂ flames of the jet-into-hot-coflow (JHC) burner, which is a typical model to emulate moderate or intense low oxygen dilution combustion (MILD). Specifically, two cases with different levels of oxygen in the coflow stream, namely HM1 and HM3, are simulated to reveal the differences between MILD and hot-temperature combustion. The TPDF simulation well predicts the temperature and species distributions including those of OH, CO and NO for both cases with a 25-species mechanism. The reduced reaction activity in HM1 as reflected in the peak OH concentration is well correlated to the reduced oxygen in the coflow stream. The particle-level local sensitivities with respect to mixing and chemical reaction further show dramatic differences in the flame characteristics. HM1 is less sensitive to mixing and reaction parameters than HM3 due to the suppressed combustion process. Specifically, for HM1 the sensitivities to mixing and chemical reactions have comparable magnitude, indicating that the combustion progress is controlled by both mixing and reaction in MILD combustion. For HM3, there is however a change in the combustion mode: during the flame initialization, the combustion progress is more sensitive to chemical reactions, indicating that finite-rate chemistry is the controlling process during the autoignition process for flame stabilization; at further downstream where the flame has established, the combustion progress is controlled by mixing, which is characteristic of nonpremixed flames. An examination of the particles with the largest sensitivities reveals the difference in the controlling mixtures for flame stabilization, namely, the stoichiometric mixtures are important for HM1, whereas, fuel-lean mixtures are controlling for HM3. The study demonstrates the potential of TPDF simulations with sensitivity analysis to investigate the effects of finite-rate chemistry on the flame characteristics and emissions, and reveal the controlling physio-chemical processes in MILD combustion.     

Role of radicals on MILD combustion inception

The criterion used to define MILD combustion in non-premixed condition is analysed using Direct Numerical Simulation (DNS) of MILD combustion of methane-diluted air established with internal exhaust gas recirculation. The simulations reveal multiple interacting reaction zones in MILD combustion which are extremely different from conventional combustion. Furthermore, DNS deduced S-curves highlight the role of chemically active species. Specifically, the temperature rise is accompanied with an increase in the scalar dissipation rate of mixture fraction, which is quite contrasting to the classical S-curve from the classical flame theories. This observation is explained on a physical basis.     

Dynamic adaptive chemistry for turbulent flame simulations

The use of large chemical mechanisms in flame simulations is computationally expensive due to the large number of chemical species and the wide range of chemical time scales involved. This study investigates the use of dynamic adaptive chemistry (DAC) for efficient chemistry calculations in turbulent flame simulations. DAC is achieved through the directed relation graph (DRG) method, which is invoked for each computational fluid dynamics cell/particle to obtain a small skeletal mechanism that is valid for the local thermochemical condition. Consequently, during reaction fractional steps, one needs to solve a smaller set of ordinary differential equations governing chemical kinetics. Test calculations are performed in a partially-stirred reactor (PaSR) involving both methane/air premixed and non-premixed combustion with chemistry described by the 53-species GRI-Mech 3.0 mechanism and the 129-species USC-Mech II mechanism augmented with recently updated NO _x pathways, respectively. Results show that, in the DAC approach, the DRG reduction threshold effectively controls the incurred errors in the predicted temperature and species concentrations. The computational saving achieved by DAC increases with the size of chemical kinetic mechanisms. For the PaSR simulations, DAC achieves a speedup factor of up to three for GRI-Mech 3.0 and up to six for USC-Mech II in simulation time, while at the same time maintaining good accuracy in temperature and species concentration predictions.     

On the role of mixing models in the simulation of MILD combustion using finite-rate chemistry combustion models

The present work shows an in-depth analysis about the role of mixing models on the simulation of MILD combustion using a finite-rate combustion model, the Partially Stirred Reactor approach (PaSR). Different approaches of increasing complexity are compared: a simple model based on a fraction of the integral time scale, a fractal-based mixing model and a dynamic mixing model based on the resolution of transport equations for scalar variance and dissipation rate. The approach is validated using detailed experimental data from flames stabilized on the Adelaide Jet-in-Hot Co-flow (JHC) burner at different fuel-jet Reynolds numbers (5k, 10k and 20k) and different co-flow oxygen dilution levels (3%, 6% and 9%). The results indicate the major role of mixing models to correctly handle turbulence/chemistry interactions and clearly indicate the superior performances of the dynamic mixing model over the other tested approaches.     

A priori analysis of sub-grid variance of a reactive scalar using DNS data of high Ka flames

Direct numerical simulations (DNS) of low and high Karlovitz number (Ka) flames are analysed to investigate the behaviour of the reactive scalar sub-grid scale (SGS) variance in premixed combustion under a wide range of combustion conditions (regimes). An order of magnitude analysis is performed to assess the importance of various terms in the variance evolution equation and the analysis is validated using the DNS results. This analysis sheds light on the relative behaviour among turbulent transport and production, scalar dissipation and chemical processes involved in the evolution of the SGS variance at different Ka. The common expectation is that the variance equation shifts from a reaction-dissipation balance at low Ka to a production–dissipation balance at high Ka with diminishing reaction contribution. However, in large eddy simulation (LES), a high Ka alone does not make the reaction term negligible, as the relative importance of the reaction term has a concurrent increase with filter size. The filter size can be relatively large compared with the Kolmogorov length scale in practical LES of high Ka flames, and as a consequence a reaction–production–dissipation balance may prevail in the variance equation even in a high Ka configuration, and this possibility is quantified using the DNS analysis in this work. This has implications from modelling perspectives, and therefore two commonly used closures in LES for the SGS scalar dissipation rate are investigated a priori to estimate the importance of the above balance in LES modelling. The results are explained to highlight the interplay among turbulence, chemistry and dissipation processes as a function of Ka.     

Additional criteria for MILD coal combustion

We proposed a theoretical basis for Moderate or Intense Low-oxygen Dilution (MILD) coal combustion based on the turbulent scalar energy spectra. This is motivated by the hypothesis that smallest scalar mixing length scales should be on the order of the particle size or smaller to ensure that mixing can occur to prevent formation of diffusion flames. Our proposed criterion is evaluated using several experimental datasets from the literature for coal combustion in both MILD and traditional combustion regimes. The experimental results confirm that the smallest mixing length scales should be of the order of or smaller than the particle diameter, η_mix?d_p, to breakup the heat and mass transfer boundary layers around particles in MILD coal combustion. Results indicate that poor mixing of species with small Schmidt numbers around small particles leads to the high luminous intensity in the reactor. The effects of inlet velocity and jet diameter on the mixing length scales are analyzed. Higher inlet velocity and smaller jet diameter are expected to reach MILD regime. The proposed criterion can be used to guide experimental design to achieve MILD conditions for coal combustion.     

Explosive dynamics of bluff-body-stabilized lean premixed hydrogen flames at blow-off

Two-dimensional direct numerical simulation (DNS) databases of bluff-body-stabilized lean hydrogen flames representative of complicated reactive–diffusive system are analysed using the combined approach of computational singular perturbation (CSP) and tangential stretching rate (TSR) to investigate chemical characteristics in blow-off dynamics. To assess the diagnostic approaches in flame and blow-off dynamics, Damköhler number and TSR variables are applied and compared. Four cases are considered in this study showing different flame dynamics such as the steadily stable mode, local extinction by asymmetric vortex shedding, convective blow-off and lean blow-out. DNS data points in positive explosive eigenvalue conditions were subdivided into four different combinations in TSR and extended TSR space and categorized in four distinct characteristic regions, such as kinetically explosive or dissipative and transport-enhanced or dissipative dynamics. The TSR analysis clearly captures the local extinction point in the complicated vortex shedding and allows an improved understanding of the distinct chemistry-transport interactions occurring in convective blow-off and lean blow-out events.     

A mixing controlled direct chemistry (MCDC) model for diesel engine combustion modelling using large eddy simulation

A mixing controlled direct chemistry (MCDC) combustion model with sub-grid scale (SGS) mixing effects and chemical kinetics has been evaluated for Large Eddy Simulation (LES) of diesel engine combustion. The mixing effect is modelled by a mixing timescale based on mixture fraction variance and sub-grid scalar dissipation rate. The SGS scalar dissipation rate is modelled using a similarity term and a scaling factor from the analysis of Direct Numerical Simulation (DNS) data. The chemical reaction progress is estimated from a kinetic timescale based on local internal energy change rate and equilibrium state internal energy. An optical research engine operating at conventional operating conditions and Low Temperature Combustion (LTC) conditions was used for evaluation of the combustion model. From the simulation results, the effect of SGS scalar mixing is evaluated at different stages of combustion. In the context of LES, the new approach provides improved engine modelling results compared to the Direct Chemistry Solver (DCS) combustion model.     

Large Eddy Simulation of a swirl stabilized spray flame

Large Eddy Simulations (LES) of kerosene spray combustion in an axial-swirl combustor have been carried out focusing on the effect of the evaporating droplets on the flame temperature and species concentrations. The LES-PDF methodology is used for both dispersed (liquid) and gas phases. The liquid phase is described using a Lagrangian formulation whilst an Eulerian approach is employed for the gas phase. The predictive capability of LES with sub-grid scale models for spray dispersion and evaporation is assessed placing emphasis on the effect of the unresolved velocity and temperature fields on the droplet evaporation rate. The results of the fully coupled LES formulation exhibit good agreement between the measured and simulated mean velocity fields. The global behaviour of the spray combustion, such as droplet dispersion and evaporation, are captured reasonably well in the simulations. It was found that the large velocity fluctuations observed in the shear layer strongly affect the evaporation rate and thus the temperature distributions. The present work also demonstrated the feasibility of LES to study complex flow features which are typical of gas-turbine combustion chambers.     

Identification of combustion mode under MILD conditions using Chemical Explosive Mode Analysis

Direct Numerical Simulations (DNS) data of Moderate or Intense Low-oxygen Dilution (MILD) combustion are analysed to identify the contributions of the autoignition and flame modes. This is performed using an extended Chemical Explosive Mode Analysis (CEMA) which accounts for diffusion effects allowing it to discriminate between deflagration and autoignition. This analysis indicates that in premixed MILD combustion conditions, the main combustion mode is ignition for all dilution and turbulence levels and for the two reactant temperature conditions considered. In non-premixed conditions, the preponderance of the ignition mode was observed to depend on the axial location and mixture fraction stratification. With a large mixture fraction lengthscale, ignition is more preponderant in the early part of the domain while the deflagrative mode increases further downstream. On the other hand, when the mixture fraction lengthscale is small, sequential autoignition is observed. Finally, the various combustion modes are observed to correlate strongly with mixture fraction where lean mixtures are more likely to autoignite while stoichiometric and rich mixtures are more likely to react as deflagrative structures.     

Large Eddy Simulations of a piloted lean premix jet flame using finite-rate chemistry

A Large Eddy Simulation (LES) model capable of accurately representing finite-rate chemistry effects in turbulent premixed combustion is presented. The LES computations use finite-rate chemistry and implicit LES combustion modelling to simulate an experimentally well-documented lean-premixed jet flame stabilized by a stoichiometric pilot. The validity of the implicit LES assumption is discussed and criteria are expressed in terms of subgrid scale Damköhler and Karlovitz numbers. Simulation results are compared to experimental data for velocity, temperature and species mass fractions of CH₄, CO and OH. The simulation results highlight the validity and capability of the present approach for the flame and in general the combustion regime examined. A sensitivity analysis to the choice of the finite-rate chemistry mechanism is reported, this analysis indicates that the one and two-step global reaction mechanisms evaluated fail to capture the reaction layer with sufficient accuracy, while a 20-species skeletal mechanism reproduces the experimental observations accurately including the key finite-rate chemistry indicators CO and OH. The LES results are shown to be grid insensitive and that the grid resolution within the bounds examined is far less important compared to the sensitivity of the finite-rate chemistry representation. The results are analyzed in terms of the flame dynamics and it is shown that intense small scale mixing (high Karlovitz number) between the pilot and the jet is an important mechanism for the stabilization of the flame.