Nonpremixed ignition of H2/air in a mixing layer with a vortex

The ignition of a laminar non-premixed H₂/air mixing layer with an embedded vortex was computationally studied with detailed chemistry and transport. The initial vortex velocity and pressure fields were specified based on the stream function of an incompressible nonviscous vortex. The fuel side is pure hydrogen at 300 K, and the oxidizer side is air at 2000 K. The vortex evolution process was found to consist of two ignition events. The first ignition occurs in a diffusion mode with chain branching reactions dominating. The second ignition takes place in the premixed mode, with more chemical reactions involved, and is significantly affected by the heat and species generated in the first ignition event. The coupling between the most reactive mixture fraction and scalar dissipation rate was verified to be crucial to the ignition delay. The effects of the vortex strength, characteristic size, and its center location were individually investigated. For all vortex cases, the ignition delay was shorter than that of the 1D case. Furthermore, the ignition delay has a nonmonotonic dependence on all the vortex parameters.     

Flamelet modeling of coal particle ignition

This paper numerically investigates the ignition of a single coal particle during the devolatilization phase in a laminar entrained-flow reactor, for which experimental data are available from Molina and Shaddix [3]. Different numerical approaches are combined to evaluate the non-premixed flamelet approach for coal particle ignition. First, the particle trajectory and the particle heating are simulated with a Lagrangian–Eulerian approach using a detailed pyrolysis model. In a second step, these results are used as transient boundary conditions for a simulation fully resolving the flow, the mixing field and the chemical reactions around the particle. Finally, in combination with the boundary conditions the time-dependent scalar dissipation rate profiles from the resolved particle calculation are used in a flamelet calculation for the particle up- and downstream directions. Very good agreement is obtained in terms of ignition delay as well as temperature and chemical species distributions in the mixture fraction space when the resolved particle calculation and the unsteady flamelet calculation are compared in the downstream direction. Good agreement is obtained when the numerical results for the ignition time and the time-averaged OH distribution are compared with the available experimental data. The results show the capability of the laminar flamelet approach to correctly predict coal particle ignition during devolatilization using accurate scalar dissipation rate profiles.     

Simulation of flame lift-off on a diesel jet using a generalized flame surface density modeling approach

A generalized flame surface density modelling approach is presented to simulate the transient ignition and flame stabilization of a diesel jet flame, for which experimental data are available. The approach consists of four submodels: a mixing model, a generalized flame surface density model, a generalized progress variable model, and a chemistry model. A database containing the laminar model reaction rates per unit generalized flame surface density is generated by solving the unsteady flamelet equations. The RANS-CFD code solves for the mean flame surface density and mean progress variable. The coupling of the models is done via the progress variable and the scalar dissipation rate. The proposed approach is found to be adapted to simulate such a lifted flame and yields good trend agreement for ignition delay and flame lift-off vs. liquid penetration. These first promising results are encouraging to further explore and to apply this method to a more industrial configuration such as a diesel engine.     

Direct numerical simulation of a statistically stationary,turbulent reacting flow

An inhomogeneous, non-premixed, stationary, turbulent, reacting model flow that is accessible to direct numerical simulation (DNS) is described for investigating the effects of mixing on reaction and for testing mixing models. The mixture-fraction-progress-variable approach of Bilger is used, with a model, finite-rate, reversible, single-step thermochemistry, yielding non-trivial stationary solutions corresponding to stable reaction and also allowing local extinction to occur. There is a uniform mean gradient in the mixture fraction, which gives rise to stationarity as well as a flame brush. A range of reaction zone thicknesses and Damkohler numbers are examined, yielding a broad spectrum of behaviour, including thick and thin flames, local extinction and near equilibrium. Based on direct numerical simulations, results from the conditional moment closure (CMC) and the quasi-equilibrium distributed reaction (QEDR) model are evaluated. Large intermittency in the scalar dissipation leads to local extinction in the DNS. In regions of the flow where local extinction is not present, CMC and QEDR based on the local scalar dissipation give good agreement with the DNS.M This article features multimedia enhancements available from the supplemental page in the online journal.     

Computations of turbulent lean premixed combustion using conditional moment closure

Conditional Moment Closure (CMC) is a suitable method for predicting scalars such as carbon monoxide with slow chemical time scales in turbulent combustion. Although this method has been successfully applied to non-premixed combustion, its application to lean premixed combustion is rare. In this study the CMC method is used to compute piloted lean premixed combustion in a distributed combustion regime. The conditional scalar dissipation rate of the conditioning scalar, the progress variable, is closed using an algebraic model and turbulence is modelled using the standard k–? model. The conditional mean reaction rate is closed using a first order CMC closure with the GRI-3.0 chemical mechanism to represent the chemical kinetics of methane oxidation. The PDF of the progress variable is obtained using a presumed shape with the Beta function. The computed results are compared with the experimental measurements and earlier computations using the transported PDF approach. The results show reasonable agreement with the experimental measurements and are consistent with the transported PDF computations. When the compounded effects of shear-turbulence and flame are strong, second order closures may be required for the CMC.     

Characteristics of auto-ignition in a stratified iso-octane mixture with exhaust gases under homogeneous charge compression ignition conditions

Ignition and propagation of a reaction front in a counterflow system of an iso-octane/air stream mixing with an exhaust gas stream is computationally investigated to understand the fundamental characteristics of homogeneous charge compression ignition (HCCI) auto-ignition. Various mixing rates are imposed on the system and the effects of dissipation rates on auto-ignition are studied. Ignition delay and front propagation speed across the mixing layer are determined as a function of a local mixture fraction variable. The results show that mixture inhomogeneity and dissipation rate have a significant influence on ignition. Diffusive transport is found to either hamper or advance ignition depending on the initial reactivity of the mixture. Based on the relative importance of diffusion on ignition front propagation, two distinct ignition regimes are identified: the spontaneous ignition regime and the diffusion-controlled regime. The transition between these two regimes is identified using a criterion based on the ratio of the timescales of auto-ignition and diffusion. The results show that ignition in the spontaneous regime is more likely under typical HCCI operating conditions with iso-octane due to its high reactivity. The present analysis provides a means to develop an improved modelling strategy for large-scale engine simulations.     

Direct numerical simulations of exhaust gas recirculation effect on multistage autoignition in the negative temperature combustion regime for stratified HCCI flow conditions by using H2O2 addition

Direct numerical simulations (DNSs) of a stratified flow in a homogeneous compression charge ignition (HCCI) engine are performed to investigate the exhaust gas recirculation (EGR) and temperature/mixture stratification effects on the autoignition of synthetic dimethyl ether (DME) in the negative temperature combustion region. Detailed chemistry for a DME/air mixture is employed and solved by a hybrid multi-time scale (HMTS) algorithm to reduce the computational cost. The effect of to mimic the EGR effect on autoignition are studied. The results show that adding enhances autoignition by rapid OH radical pool formation (34–46% reduction in ignition delay time) and changes the ignition heat release rates at different ignition stages. Sensitivity analysis is performed and the important reactions pathways affecting the autoignition are specified. The DNS results show that the scales introduced by thermal and mixture stratifications have a strong effect after the low temperature chemistry (LTC) ignition especially at the locations of high scalar dissipation rates. Compared to homogenous ignition, stratified ignitions show similar first autoignition delay times, but 18% reduction in the second and third ignition delay times. The results also show that molecular transport plays an important role in stratified low temperature ignition, and that the scalar mixing time scale is strongly affected by local ignition in the stratified flow. Two ignition-kernel propagation modes are observed: a wave-like, low-speed, deflagrative mode and a spontaneous, high-speed, ignition mode. Three criteria are introduced to distinguish these modes by different characteristic time scales and Damkhöler numbers using a progress variable conditioned by an ignition kernel indicator. The low scalar dissipation rate flame front is characterized by high displacement speeds and high mixing Damkhöler number. The proposed criteria are applied successfully at the different ignition stages and approximate characteristic values are identified to delineate between the different ignition propagation modes.     

Modeling evaporation effects in conditional moment closure for spray autoignition

Simulations of an n-heptane spray autoigniting under conditions relevant to a diesel engine are performed using two-dimensional, first-order conditional moment closure (CMC) with full treatment of spray terms in the mixture fraction variance and CMC equations. The conditional evaporation term in the CMC equations is closed assuming interphase exchange to occur at the droplet saturation mixture fraction values only. Modeling of the unclosed terms in the mixture fraction variance equation is done accordingly. Comparison with experimental data for a range of ambient oxygen concentrations shows that the ignition delay is overpredicted. The trend of increasing ignition delay with decreasing oxygen concentration, however, is correctly captured. Good agreement is found between the computed and measured flame lift-off height for all conditions investigated. Analysis of source terms in the CMC temperature equation reveals that a convective–reactive balance sets in at the flame base, with spatial diffusion terms being important, but not as important as in lifted jet flames in cold air. Inclusion of droplet terms in the governing equations is found to affect the mixture fraction variance field in the region where evaporation is the strongest, and to slightly increase the ignition delay time due to the cooling associated with the evaporation. Both flame propagation and stabilization mechanisms, however, remain unaffected.     

Second-order conditional moment closure modeling of a turbulent CH4/H2/N2 jet diffusion flame

The second-order CMC model for a detailed chemical mechanism is used to model a turbulent CH₄/H₂/N₂ jet diffusion flame. Second-order corrections are made to the three rate limiting steps of methane–air combustion, while first-order closure is employed for all the other steps. Elementary reaction steps have a wide range of timescales with only a few of them slow enough to interact with turbulent mixing. Those steps with relatively large timescales require higher-order correction to represent the effect of fluctuating scalar dissipation rates. Results show improved prediction of conditional mean temperature and mass fractions of OH and NO. Major species are not much influenced by second-order corrections except near the nozzle exit. A parametric study is performed to evaluate the effects of the variance parameter in log-normal scalar dissipation PDF and the constants for the dissipation term in conditional variance and covariance equations.     

A LES-CMC formulation for premixed flames including differential diffusion

A finite volume large eddy simulation–conditional moment closure (LES-CMC) numerical framework for premixed combustion developed in a previous studyhas been extended to account for differential diffusion. The non-unity Lewis number CMC transport equation has an additional convective term in sample space proportional to the conditional diffusion of the progress variable, that in turn accounts for diffusion normal to the flame front and curvature-induced effects. Planar laminar simulations are first performed using a spatially homogeneous non-unity Lewis number CMC formulation and validated against physical-space fully resolved reference solutions. The same CMC formulation is subsequently used to numerically investigate the effects of curvature for laminar flames having different effective Lewis numbers: a lean methane–air flame with Le_eff = 0.99 and a lean hydrogen–air flame with Le_eff = 0.33. Results suggest that curvature does not affect the conditional heat release if the effective Lewis number tends to unity, so that curvature-induced transport may be neglected. Finally, the effect of turbulence on the flame structure is qualitatively analysed using LES-CMC simulations with and without differential diffusion for a turbulent premixed bluff body methane–air flame exhibiting local extinction behaviour. Overall, both the unity and the non-unity computations predict the characteristic M-shaped flame observed experimentally, although some minor differences are identified. The findings suggest that for the high Karlovitz number (from 1 to 10) flame considered, turbulent mixing within the flame weakens the differential transport contribution by reducing the conditional scalar dissipation rate and accordingly the conditional diffusion of the progress variable.     

A computational study of syngas auto-ignition characteristics at high-pressure and low-temperature conditions with thermal inhomogeneities

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.     

Investigation of the ignition processes of a multi-injection flame in a Diesel engine environment using the flamelet model

In this work, the first flamelet analysis is conducted of a highly resolved DNS of a multi-injection flame with both auto-ignition and ignition induced by flame-flame interaction. A novel method is proposed to identify the different combustion modes of ignition processes using generalized flamelet equations. The state-of-the-art DNS database generated by Rieth et al. (US National Combustion Meeting, 2019) for a multi-injection flame in a Diesel engine environment is investigated. Three-dimensional flamelets are extracted from the DNS at different time instants with a focus on auto-ignition and interaction-ignition processes. The influences of mixture field interactions and the scalar dissipation rate on the ignition process are investigated by varying the species composition boundary conditions of the transient flamelet equations. Budget analyses of the generalized flamelet equations show that the transport along the mixture fraction iso-surface is insignificant during the auto-ignition process, but becomes important when interaction-ignition occurs, which is further confirmed through a flamelet regime classification method.     

Simulation of spray development and turbulent combustion processes in low and high speed diesel engines by the CMC-ISR model

Simulation is performed to analyse the characteristics of turbulent spray combustion in conventional low and high speed diesel engine conditions. Turbulence–chemistry interaction is resolved by the Conditional Moment Closure (CMC) model in the spatially integrated form of an Incompletely Stirred Reactor (ISR). After validation against measured pressure traces, characteristic length and time scales and dimensionless numbers are estimated at the locations of sequentially injected fuel groups. Conditional flame structures are calculated for sequentially evaporated fuel groups to consider different available periods for ignition chemistry. Injection overlaps the combustion period in the high rpm engine, while most combustion occurs after injection and evaporation are complete in the low rpm engine. Ignition occurs in rich premixture with the initial peak temperature at the equivalence ratio around 2–4 as observed in Dec [2]. It corresponds to the most reactive mixture fraction of the minimum ignition delay for the given mixture states. Combustion proceeds to lean and rich sides in the mixture fraction space as a diffusion process by turbulence. The mean scalar dissipation rates (SDRs) are lower than the extinction limit to show stability of diffusion flames throughout the combustion period.     

Scalar dissipation rates in isothermal and reactive turbulent opposed-jets: 1-D-Raman/Rayleigh experiments supported by LES

Isothermal and reactive turbulent opposed flows are presented, which are appropriate to test the applicability and performance of models for turbulence, mixing, chemical reaction, and turbulence-chemistry interaction. Transient flow and scalar fields are measured using laser Doppler velocimetry and one-dimensionally resolved Raman/Rayleigh spectroscopy. Aside of statistical moments of temperature, mean species, and velocity components, scalar dissipation rate across the mixing and reaction layer is determined on a single-shot base. Using large eddy simulation in connection with a steady flamelet model, it is shown how numerical data can serve to estimate the influence of experimental noise upon a measured quantity, such as scalar dissipation. As a key result, it is shown that an increase in scalar rate of dissipation by chemical reactions is caused by a significant increase in the mixture fraction diffusivity, which outweighs the decrease in mixture fraction gradients. In mixture fraction space, local maxima of scalar dissipation rate are found on the rich side, which cannot be correctly reproduced by the steady flamelet model assuming equal species diffusivity. Furthermore, the impact of experimental noise on conditional probability density functions of scalar dissipation rate is shown (exemplary) to lead to erroneous conclusions from experimental data.     

Ignition limit and shock-to-detonation transition mode of n-heptane/air mixture in high-speed wedge flows

In this work, oblique detonation of n-heptane/air mixture in high-speed wedge flows is simulated by solving the reactive Euler equations with a two-dimensional (2D) configuration. This is a first attempt to model complicated hydrocarbon fuel oblique detonation waves (ODWs) with a detailed chemistry (44 species and 112 reactions). Effects of freestream equivalence ratios and velocities are considered, and the abrupt and smooth transition from oblique shock to detonation are predicted. Ignition limit, ODW characteristics, and predictability of the transition mode are discussed. Firstly, homogeneous constant-volume ignition calculations are performed for both fuel-lean and stoichiometric mixtures. The results show that the ignition delay generally increases with the wedge angle. However, a negative wedge angle dependence is observed, due to the negative temperature coefficient effects. The wedge angle range for successful ignition of n-heptane/air mixtures decreases when the wedge length is reduced. From two-dimensional simulations of stationary ODWs, the initiation length generally decreases with the freestream equivalence ratio, but the transition length exhibits weakly non-monotonic dependence. Smooth ODW typically occurs for lean conditions (equivalence ratio < 0.4). The interactions between shock/compression waves and chemical reaction inside the induction zone are also studied with the chemical explosive mode analysis. Moreover, the predictability of the shock-to-detonation transition mode is explored through quantifying the relation between ignition delay and chemical excitation time. It is demonstrated that the ignition delay (the elapsed time of the heat release rate, HRR, reaches the maximum) increases, but the excitation time (the time duration from the instant of 5% maximum HRR to that of the maximum) decreases with the freestream equivalence ratio for the three studied oncoming flow velocities. Smaller excitation time corresponds to stronger pressure waves from the ignition location behind the oblique shock. When the ratio of excitation time to ignition delay is high (e.g., > 0.5 for n-C₇H₁₆, > 0.3 for C₂H₂ and > 0.2 for H₂, based on the existing data compilation in this work), smooth transition is more likely to occur.     

Numerical simulation and laser-based imaging of mixture formation, ignition, and soot formation in a diesel spray

Laser-based imaging of fuel vapor distribution, ignition, and soot formation in diesel sprays was carried out in a high-pressure, high-temperature spray chamber under conditions that correspond to temperature and pressure in a diesel engine. Rayleigh scattering and laser-induced incandescence are used to image fuel density and soot volume fraction. The experimental results provide data for comparison with numerical simulations. An interactive cross-sectionally averaged spray model based on Eulerian transport equations was used for the simulation of the spray, and the turbulence-chemistry interaction was modeled with the representative interactive flamelet (RIF) concept. The flamelet calculation is coupled to the Kiva3V computational fluid dynamics (CFD) code using the scalar dissipation rate and pressure as an input to the RIF-code. The flamelet code computes the instationary flamelet profiles for every time step. These profiles were integrated over mixture fraction space using a prescribed β-PDF to obtain mean values, which are passed back to the CFD-code. Thereby, the temperature and the relevant species in each CFD-cell were obtained. The fuel distribution, the average ignition delay as well as the location of ignition are well predicted by the simulation. Furthermore, simulations show that the experimentally observed injection-to-injection variations in ignition delay are due to temperature inhomogeneities. Experimental and simulated spatial soot and fuel vapor density distributions are compared during and after second stage ignition.     

Experimental investigation of the auto-ignition of a transient propane Jet-in-Hot-Coflow

Auto-ignition is a complex process which is extremely sensitive to boundary conditions such as local temperature, mixture or strain rate and occurs on very short time-scales. Therefore, measurement techniques with high spatio-temporal resolution have to be applied to test cases with well-defined boundary conditions in order to generate high-quality validation data for numerical simulations. In the current paper, the auto-ignition of a transient propane jet-in-hot coflow was studied with high-speed OH* chemiluminescence imaging and high-speed Rayleigh scattering for the simultaneous determination of mixture fraction, mixture temperature and scalar dissipation rate immediately prior to the onset of auto-ignition. A variation of the coflow temperature showed a pronounced temperature dependence of the auto-ignition location and time, and the temperature sensitivity was higher than for a comparable methane test case from the literature. This is explained by the lower sensitivity of propane ignition delay times to the local strain rate in comparison to methane. The Rayleigh measurements however showed that the formation mechanism of auto-ignition kernels is similar for propane and methane. Ignition kernels were found to form upstream of bulges of the inflowing jet at locations with locally low scalar dissipation rate.     

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 turbulent lifted flame using multi-modal manifold-based models: Feasibility and interpretability

A general model for multi-modal turbulent combustion is achievable with two-dimensional manifold equations that use the mixture fraction and a generalized progress variable as coordinates. Information about the underlying mode of combustion is encoded in three scalar dissipation rates that appear as parameters in the two-dimensional equations. In this work, Large Eddy Simulation (LES) of a multi-modal turbulent lifted hydrogen jet flame in a vitiated coflow is performed using this new turbulent combustion model, leveraging both convolution-on-the-fly and In-Situ Adaptive Tabulation for computational tractability. The simulation predicts a lifted flame consistent with observations from past experiments. The feasibility of such a model implemented in LES is examined, and the cost per timestep is found to be comparable to conventional one-dimensional manifold-based models describing one asymptotic mode of combustion. Additionally, the model provides clear interpretability, allowing for combustion mode analysis to be performed with ease by evaluating the scalar dissipation rates and generalized progress variable source term. This analysis is used to show that the flame is stabilized by autoignition and has a trailing nonpremixed flame. Furthermore, transport of progress variable from the most reactive mixture fraction towards richer mixtures at the centerline is found to be important.