Numerical simulation of turbulent combustion: Scientific challenges

Predictive simulation of engine combustion is key to understanding the underlying complicated physicochemical processes, improving engine performance, and reducing pollutant emissions. Critical issues as turbulence modeling, turbulence-chemistry interaction, and accommodation of detailed chemical kinetics in complex flows remain challenging and essential for high-fidelity combustion simulation. This paper reviews the current status of the state-of-the-art large eddy simulation (LES)/prob-ability density function (PDF)/detailed chemistry approach that can address the three challenging modelling issues. PDF as a subgrid model for LES is formulated and the hybrid mesh-particle method for LES/PDF simulations is described. Then the development need in micro-mixing models for the PDF simulations of turbulent premixed combustion is identified. Finally the different acceleration methods for detailed chemistry are reviewed and a combined strategy is proposed for further development.     

LES/FGM investigation of ignition and flame structure in a gasoline partially premixed combustion engine

This paper presents a joint numerical and experimental study of the ignition process and flame structures in a gasoline partially premixed combustion (PPC) engine. The numerical simulation is based on a five-dimension Flamelet-Generated Manifold (5D-FGM) tabulation approach and large eddy simulation (LES). The spray and combustion process in an optical PPC engine fueled with a primary reference fuel (70% iso-octane, 30% n-heptane by volume) are investigated using the combustion model along with laser diagnostic experiments. Different combustion modes, as well as the dominant chemical species and elementary reactions involved in the PPC engines, are identified and visualized using Chemical Explosive Mode Analysis (CEMA). The results from the LES-FGM model agree well with the experiments regarding the onset of ignition, peak heat release rate and in-cylinder pressure. The LES-FGM model performs even better than a finite-rate chemistry model that integrates the full-set of chemical kinetic mechanism in the simulation, given that the FGM model is computationally more efficient. The results show that the ignition mode plays a dominant role in the entire combustion process. The diffusion flame mode is identified in a thin layer between the ultra fuel-lean unburned mixture and the hot burned gas region that contains combustion intermediates such as CO. The diffusion flame mode contributes to a maximum of 27% of the total heat release in the later stage of combustion, and it becomes vital for the oxidation of relatively fuel-lean mixtures.     

Capturing multi-regime combustion in turbulent flames with a virtual chemistry approach

Multiple flame regimes are encountered in industrial combustion chambers, where premixed, stratified and non-premixed flame regions may coexist. To obtain a predictive tool for pollutant formation predictions, chemical flame modeling must take into account the influence of such complex flame structure. The objective of this article is to apply and compare two reduced chemistry models on both laminar and turbulent multi-regime flame configurations in order to analyze their capabilities in predicting flame structure and CO formation. The challenged approaches are (i) a premixed flamelet-based tabulated chemistry method, whose thermochemical variables are parameterized by a mixture fraction and a progress variable, and (ii) a virtual chemical scheme which has been optimized to retrieve the properties of canonical premixed and non-premixed 1-D laminar flames. The methods are first applied to compute a series of laminar partially-premixed methane-air counterflow flames. Results are compared to detailed chemistry simulations. Both approaches reproduced the thermal flame structure but only the virtual chemistry captures the CO formation in all ranges of equivalence ratio from stoichiometry premixed flame to pure non-premixed flame. Finally, the two chemical models combined with the Thickened Flame model for LES are challenged on a piloted turbulent jet flame with inhomogeneous inlet, the Sydney inhomogeneous burner. Mean and RMS of temperature and CO mass fraction radial profiles are compared to available experimental data. Scatter data in mixture fraction space and Wasserstein metric of numerical and experimental data are also studied. The analyses confirm again that the virtual chemistry approach is able to account for the impact of multi-regime turbulent combustion on the CO formation.     

Application of the conditional source-term estimation model for turbulence–chemistry interactions in a premixed flame

Conditional Source-term Estimation (CSE) is a closure model for turbulence–chemistry interactions. This model uses the first-order CMC hypothesis to close the chemical reaction source terms. The conditional scalar field is estimated by solving an integral equation using inverse methods. It was originally developed and has been used extensively in non-premixed combustion. This work is the first application of this combustion model for a premixed flame. CSE is coupled with a Trajectory Generated Low-Dimensional Manifold (TGLDM) model for chemistry. The CSE-TGLDM combustion model is used in a RANS code to simulate a turbulent premixed Bunsen burner. Along with this combustion model, a similar model which relies on the flamelet assumption is also used for comparison. The results of these two approaches in the prediction of the velocity field, temperature and species mass fractions are compared together. Although the flamelet model is less computationally expensive, the CSE combustion model is more general and does not have the limiting assumption underlying the flamelet model.     

Turbulent flame simulation taking advantage of tabulated chemistry self-similar properties

Predicting the flame shape, its stabilization process, and pollutant emissions in practical combustion devices requires to incorporate complex chemistry features. As detailed chemical schemes are too voluminous for practical numerical simulations, tabulated chemistry techniques have been proposed to account for the complexity of kinetics in turbulent flame simulations. Unfortunately, the size of these databases may become a crucial issue for efficient implementation on massively parallel computers. A reduction strategy that takes advantage of self-similar properties of tabulated chemistry is proposed for turbulent combustion modeling. A reduction of the database size by a factor of 1000 is achieved. This procedure is successfully applied to a RANS simulation of a turbulent jet flame.     

Computation of Entropy Production in Stratified Flames Based on Chemistry Tabulation and an Eulerian Transported Probability Density Function Approach

This contribution presents a straightforward strategy to investigate the entropy production in stratified premixed flames. The modeling approach is grounded on a chemistry tabulation strategy, large eddy simulation, and the Eulerian stochastic field method. This enables a combination of a detailed representation of the chemistry with an advanced model for the turbulence chemistry interaction, which is crucial to compute the various sources of exergy losses in combustion systems. First, using detailed reaction kinetic reference simulations in a simplified laminar stratified premixed flame, it is demonstrated that the tabulated chemistry is a suitable approach to compute the various sources of irreversibilities. Thereafter, the effects of the operating conditions on the entropy production are investigated. For this purpose, two operating conditions of the Darmstadt stratified burner with varying levels of shear have been considered. The investigations reveal that the contribution to the entropy production through mixing emerging from the chemical reaction is much larger than the one caused by the stratification. Moreover, it is shown that a stronger shear, realized through a larger Reynolds number, yields higher entropy production through heat, mixing and viscous dissipation and reduces the share by chemical reaction to the total entropy generated.     

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.     

Ignition delay of fatty acid methyl ester fuel droplets: Microgravity experiments and detailed numerical modeling

Recent optical engine studies have linked increases in NO_x emissions from fatty acid methyl ester combustion to differences in the premixed autoignition zone of the diesel fuel jet. In this study, ignition of single, isolated liquid droplets in quiescent, high temperature air was considered as a means of gaining insight into the transient, partially premixed ignition conditions that exist in the autoignition zone of a fatty acid methyl ester fuel jet. Normal gravity and microgravity (10⁻⁴ m/s²) droplet ignition delay experiments were conducted by use of a variety of neat methyl esters and commercial soy methyl ester. Droplet ignition experiments were chosen because spherically symmetric droplet combustion represents the simplest two-phase, time-dependent chemically reacting flow system permitting a numerical solution with complex physical submodels. To create spherically symmetric conditions for direct comparison with a detailed numerical model, experiments were conducted in microgravity by use of a 1.1 s drop tower. In the experiments, droplets were grown and deployed onto 14 μm silicon carbide fibers and injected into a tube furnace containing atmospheric pressure air at temperatures up to 1300 K. The ignition event was characterized by measurement of UV emission from hydroxyl radical (OH*) chemiluminescence. The experimental results were compared against predictions from a time-dependent, spherically symmetric droplet combustion simulation with detailed gas phase chemical kinetics, spectrally resolved radiative heat transfer and multi-component transport. By use of a skeletal chemical kinetic mechanism (125 species, 713 reactions), the computed ignition delay period for methyl decanoate (C₁₁H₂₂O₂) showed excellent agreement with experimental results at furnace temperatures greater than 1200 K.     

Inhibition of hydrogen–oxygen flames by iron pentacarbonyl at atmospheric pressure

The chemistry of inhibition of laminar premixed hydrogen–oxygen flames by iron pentacarbonyl at atmospheric pressure was studied experimentally and by numerical simulation. Flame speed and chemical structure were analyzed. Flame burning velocities and inhibition effectiveness were measured and simulated for various equivalence ratios. The concentration profiles of a number of Fe-containing products of Fe(CO)₅ combustion, including Fe, FeO₂, FeOH, and Fe(OH)₂, were first measured using probing molecular beam mass spectrometry in an atmospheric-pressure H₂/O₂/N₂ flame. A comparison of the experimental and modeling results shows that they are in satisfactory agreement with each other, indicating that the reaction mechanism proposed previously for flame inhibition by iron pentacarbonyl is adequate for predicting the chemical structure of flames. The key recombination stages of active species catalyzed by Fe-containing species for flames of various stoichiometries can be determined by calculations of the production rates of H and O atoms and OH radicals as well as by analysis of the kinetic 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.     

Comparative analysis of methods for heat losses in turbulent premixed flames using physically-derived reduced-order manifolds

Heat losses have the potential to substantially modify turbulent combustion processes, especially the formation of pollutants such as nitrogen oxides. The chemistry governing these species is strongly temperature sensitive, making heat losses critical for an accurate prediction. To account for the effects of heat loss in large eddy simulation (LES) using a precomputed reduced-order manifold approach, thermochemical states must be precomputed not only for adiabatic conditions but also over a range of reduced enthalpy states. However, there are a number of methods for producing reduced enthalpy states, which invoke different implicit assumptions. In this work, a set of a priori and a posteriori LES studies have been performed for turbulent premixed flames considering heat losses within a precomputed reduced-order manifold approach to determine the sensitivity to the method by which reduced enthalpy states are generated. Two general approaches are explored for generating these reduced enthalpy states and are compared in detail to assess any effects on turbulent flame structure and emissions. In the first approach, the enthalpy is reduced at the boundary of the one-dimensional (1D) premixed flame solution, resulting in a single enthalpy deficit for a single premixed flame solution. In the second approach, a variable heat loss source term is introduced into the 1D flame solutions by mimicking a real heat loss to reduce the post-flame enthalpy. The two approaches are compared in methane–air piloted turbulent premixed planar jet flames with different diluents that maintain a constant adiabatic flame temperature but experience different radiation heat losses. Both a priori and a posteriori results, as well as a chemical pathway analysis, indicate that the manner by which the heat loss is accounted for in the manifold is of secondary importance compared to other model uncertainties such as the chemical mechanism, except in situations where heat loss is unphysically fast compared to the flame time scale. A new theoretical framework to explain this insensitivity is also proposed, and its validity is briefly assessed.     

Self-similar behavior and chemistry tabulation of burnt-gas diluted premixed flamelets including heat-loss

In many combustion systems, the reactive gases feeding the reaction zones are diluted by burnt products, to favor flame stabilization, homogenize the temperature distribution and reduce pollutant emission. The objective of this paper is to discuss a premixed flamelet detailed chemistry tabulation strategy for vitiated and non-adiabatic combustion. Dilution by burnt products is parameterized here with two controlling quantities: the amplitude of the heat-loss in the burnt gases, for instance at walls, and the level of reactant vitiation. The chemical response of premixed flames to variations of these parameters is studied and it is shown that most chemical properties of burnt-gas diluted flames feature self-similar behavior, which can be used to dramatically downsize chemical tables based on canonical flamelets. The self-similar behavior of the flamelets is studied for both molecular diffusion and chemical source budgets in a progress variable composition space. It is found that two different scaling relations are needed to ensure self-similar behavior of both major and radical species.     

湍流对多孔介质内预混火焰影响的初步研究

当气流速度较大时,多孔介质内预混燃烧的模拟需要考虑湍流的影响,本文利用简化的k-ε双方程湍流反应流模型对多孔介质内的预混火焰进行了数值模拟.结果表明,湍流大大加强了气流的组分和能世扩散,计算得到的火焰传播速度、CO及NO的排放量都与实验值符合得比较好,与层流模型相比,湍流模型能够改善计算结果.     

声场作用下甲烷部分预混火焰NOx生成特性实验研究

在Rijke管产生的强迫脉动驻波声场下,以甲烷层流部分预混火焰为研究对象,比较了脉动燃烧与稳态燃烧下NOx随当量比的变化规律,结合微细热电偶、火焰探针,讨论了火焰内部温度场和组分浓度变化,分析了脉动燃烧下NOx降低机理。结果表明脉动燃烧下甲烷部分预混火焰的NOx降低,其主要机理为：脉动燃烧下火焰的峰值温度低,温度分布均...     

当量比和初始混合模式对无焰燃烧的影响

对燃料一空气非预混、完全预混与部分预混三种混合模式下的无焰燃烧状态进行了实验和数值模拟研究。采用了详细化学反应机理和已被实验验证的算法进行数值模拟。研究发现三种混合模式下无焰燃烧状态的区别是由初始反应物的射流总动量的不同决定的。当炉内大尺度流场结构类似时,初始反应物射流总动量越大,炉内烟气循环越剧烈,温度分布越均匀,峰...     

Paradigms in turbulent combustion research

The development of the basic conceptual viewpoints, or paradigms, for turbulent combustion in gases over the last 50 years is reviewed. Significant progress has been made. Recent successes in the prediction of pollutant species and extinction/re-ignition phenomena in non-premixed flames are seen as the result of close interaction between experimentalists, theoreticians, and modellers. Premixed turbulent flames seem to be dependent on a much wider range of factors, and predictive capabilities are not so advanced. Implications for large eddy simulation (LES) and partially premixed combustion are outlined.     

Large eddy simulation of turbulent premixed combustion using tabulated detailed chemistry and presumed probability density function

A method of chemistry tabulation combined with presumed probability density function (PDF) is applied to simulate piloted premixed jet burner flames with high Karlovitz number using large eddy simulation. Thermo-chemistry states are tabulated by the combination of auto-ignition and extended auto-ignition model. To evaluate the predictive capability of the proposed tabulation method to represent the thermo-chemistry states under the condition of different fresh gases temperature, a-priori study is conducted by performing idealised transient one-dimensional premixed flame simulations. Presumed PDF is used to involve the interaction of turbulence and flame with beta PDF to model the reaction progress variable distribution. Two presumed PDF models, Dirichlet distribution and independent beta distribution, respectively, are applied for representing the interaction between two mixture fractions that are associated with three inlet streams. Comparisons of statistical results show that two presumed PDF models for the two mixture fractions are both capable of predicting temperature and major species profiles, however, they are shown to have a significant effect on the predictions for intermediate species. An analysis of the thermo-chemical state-space representation of the sub-grid scale (SGS) combustion model is performed by comparing correlations between the carbon monoxide mass fraction and temperature. The SGS combustion model based on the proposed chemistry tabulation can reasonably capture the peak value and change trend of intermediate species. Aspects regarding model extensions to adequately predict the peak location of intermediate species are discussed.     

Advanced gasoline engine development using optical diagnostics and numerical modeling

Twenty years ago, homogeneous-charge spark-ignition gasoline engines (using carburetion, throttle-body-, or port-fuel-injection) were the dominant automotive engines. Advanced automotive engine development remained largely empirical, and stratified-charge direct-injection gasoline-engine production was blocked by lack of robustness in its combustion process [W.G. Agnew, Proc. Combust. Inst. 20 (1984) 1-17]. Today, a wide range of direct-injection gasoline engines are in (or near) production, and combustion science is playing a direct role in advanced gasoline-engine development through the simultaneous application of advanced optical diagnostics, three-dimensional computational fluid dynamics (CFD) modeling, and traditional combustion diagnostics. This paper discusses the use of optical diagnostics and CFD in five gasoline-engine combustion systems: homogeneous spark-ignition port-fuel-injection (PFI), homogeneous spark-ignition direct-injection (DI), stratified wall-guided spark-ignition direct-injection (WG-SIDI), stratified spray-guided spark-ignition direct-injection (SG-SIDI), and homogeneous-charge compression-ignition (HCCI). The emphasis is on WG-SIDI, SG-SIDI, and HCCI engines. Key in-cylinder physical processes (e.g., sprays and vaporization, turbulent fuel-air mixing, wall wetting, ignition and early flame development, turbulent partially premixed flame propagation, and emissions formation) can be visualized, quantified, and optimized through optical engine experiments and CFD-based engine modeling. Outstanding issues for stratified engines include reducing piston wall-wetting, pool fires and smoke in WG-SIDI engines, eliminating intermittent misfires in SG-SIDI engines, and optimizing lean NO_x after-treatment systems. HCCI engines require better control of combustion timing and heat-release rate over wide speed/load operating ranges, smooth transitions between operating modes, and individual cylinder sensors and controls. Future directions in optical diagnostics and modeling are suggested to improve our fundamental understanding of important in-cylinder processes and to enhance CFD modeling capabilities.     

The stabilization of partially-premixed jet flames in the presence of high potential electric fields

Numerous research efforts have focused on flame stabilization and emissions. Based on initial experiments, specific mechanisms resulting from DC electric fields were chosen to be investigated, namely the chemical, thermal, and ionization mechanisms. Numerical simulations were performed on premixed propane-ozone-air flames to characterize ozone effects on flame speed resulting from the formation of ozone in high potential electric fields. These results were compared against partially premixed flame experiments to observe the dominant influences within leading edge stabilization within high potential electric fields. It was found that the electromagnetic or ionization influences, serve as the dominant effect on the combustion zone.     

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.