Large-eddy simulations of transcritical injection and auto-ignition using diffuse-interface method and finite-rate chemistry

The need for improved engine efficiencies has motivated the development of high-pressure combustion systems, in which operating conditions achieve and exceed critical conditions. Associated with these conditions are strong variations in thermo-transport properties as the fluid undergoes mixing and phase transition, and two-stage ignition with low-temperature combustion. Accurately simulating these physical phenomena at real-fluid environments remains a challenge. This study examines a diffuse-interface method for simulating the injection and ignition of n-dodecane at transcritical conditions. To this end, a compressible solver with a real-fluid state equation and finite-rate chemistry is employed. Simulations of an ECN-relevant diesel-fuel injector are performed for both inert and reacting conditions. For the spray ignition, four specific operating points (corresponding to ambient temperatures between 900 K and 1200 K) are investigated to examine effects of the real-fluid environment and low-temperature chemistry. Comparisons with available experimental data demonstrate that the presented numerical method adequately captures the diesel fuel injection and auto-ignition processes under transcritical conditions.     

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 numerical study of auto-ignition in turbulent lifted flames issuing into a vitiated co-flow

This paper presents a numerical study of auto-ignition in simple jets of a hydrogen–nitrogen mixture issuing into a vitiated co-flowing stream. The stabilization region of these flames is complex and, depending on the flow conditions, may undergo a transition from auto-ignition to premixed flame propagation. The objective of this paper is to develop numerical indicators for identifying such behavior, first in well-known simple test cases and then in the lifted turbulent flames. The calculations employ a composition probability density function (PDF) approach coupled to the commercial CFD code, FLUENT. The in-situ-adaptive tabulation (ISAT) method is used to implement detailed chemical kinetics. A simple k–ε turbulence model is used for turbulence along with a low Reynolds number model close to the solid walls of the fuel pipe.

The first indicator is based on an analysis of the species transport with respect to the budget of convection, diffusion and chemical reaction terms. This is a powerful tool for investigating aspects of turbulent combustion that would otherwise be prohibitive or impossible to examine experimentally. Reaction balanced by convection with minimal axial diffusion is taken as an indicator of auto-ignition while a diffusive–reactive balance, preceded by a convective–diffusive balanced pre-heat zone, is representative of a premixed flame. The second indicator is the relative location of the onset of creation of certain radical species such as HO₂ ahead of the flame zone. The buildup of HO₂ prior to the creation of H, O and OH is taken as another indicator of autoignition.

The paper first confirms the relevance of these indicators with respect to two simple test cases representing clear auto-ignition and premixed flame propagation. Three turbulent lifted flames are then investigated and the presence of auto-ignition is identified. These numerical tools are essential in providing valuable insights into the stabilization behaviour of these flames, and the demarcation between processes of auto-ignition and premixed flame propagation.     

A study of the spatial and temporal evolution of auto-ignition kernels using time-resolved tomographic OH-LIF

In this paper, the spatial and temporal evolution of auto-ignition kernels from methane jets propagating into a NO_x-vitiated, high-turbulence, hot air co-flow was studied by means of time-resolved tomographic laser-induced fluorescence of OH (Tomo OH-LIF). Measurements were performed using a burst dye laser system at 10 kHz for volumetric laser illumination and a multi-camera arrangement (8-views) for detection of the fluorescence signal. Auto-ignition kernels were detected three-dimensionally and tracked using a robust algorithm based on the intensity gradient of the volumetrically reconstructed signals. The size and location of the detected kernels were evaluated for operating conditions with different Reynolds numbers of the fuel jet. Results showed that auto-ignition randomly occurred with high probability in a well defined fairly axisymmetric radial region with strong fluctuations in the main direction of the flow. The increase of the Reynolds number of the fuel jet resulted in a radial spread of the location of auto-ignition events. The statistical evaluation of the orientation and growth of auto-ignition kernels with respect to the mean flow field showed that the kernels were oriented tangentially to the flow and temporally evolve towards this preferential direction as the ignition events progressed.     

Dynamics of triple-flames in ignition of turbulent dual fuel mixture: A direct numerical simulation study

Pilot-ignited dual fuel combustion involves a complex transition between the pilot fuel autoignition and the premixed-like phase of combustion, which is challenging for experimental measurement and numerical modelling, and not sufficiently explored. To further understand the fundamentals of the dual fuel ignition processes, the transient ignition and subsequent flame development in a turbulent dimethyl ether (DME)/methane-air mixing layer under diesel engine-relevant conditions are studied by direct numerical simulations (DNS). Results indicate that combustion is initiated by a two-stage autoignition that involves both low-temperature and high-temperature chemistry. The first stage autoignition is initiated at the stoichiometric mixture, and then the ignition front propagates against the mixture fraction gradient into rich mixtures and eventually forms a diffusively-supported cool flame. The second stage ignition kernels are spatially distributed around the most reactive mixture fraction with a low scalar dissipation rate. Multiple triple flames are established and propagate along the stoichiometric mixture, which is proven to play an essential role in the flame developing process. The edge flames gradually get close to each other with their branches eventually connected. It is the leading lean premixed branch that initiates the steady propagating methane-air flame. The time required for the initiation of steady flame is substantially shorter than the autoignition delay time of the methane-air mixture under the same thermochemical condition. Temporal evolution of the displacement speed at the flame front is also investigated to clarify the propagation characteristics of the combustion waves. Cool flame and propagation of triple flames are also identified in this study, which are novel features of the pilot-ignited dual fuel combustion.     

Experimental and modeling study on the auto-ignition properties of ammonia/methane mixtures at elevated pressures

Ammonia (NH₃) is considered as a promising carbon free energy carrier for energy and transportation systems. However, its low flammability and high NO_x emission potential inhibit the implementation of pure NH₃ in these systems. On the other hand, methane is a favorable low emission fuel that can be used as a co-firing fuel in ammonia combustion to promote the reactivity and control the emission levels. However, knowledge of the ignition properties of NH₃/CH₄ mixtures at intermediate temperatures and elevated pressures is still scarce. This study reports ignition delay times of NH₃/CH₄/O₂ mixtures diluted in Ar or Ar/N₂ over a temperature range of 900–1100 K, pressures of 20 and 40 bar, and equivalence ratios of 0.5, 1.0, and 2.0. The results demonstrate that a higher CH₄ mole fraction in the fuel mixture increases its reactivity, and that the reactivity decreases with increasing the fuel-oxygen equivalence ratio. The most recent mechanisms of Glarborg et al. (2018) and Li et al. (2019) were compared against the experimental data for validation purposes. Both mechanisms can predict the measurements fairly well, and key elementary reactions applied in both mechanisms were compared. A modified mechanism is provided, which can reproduce the measurements with smaller discrepancies in most cases. Detailed modeling for emissions indicated that adding CH₄ to the fuel mixture increases the emission of NO_x.     

Effects of turbulence-chemistry interactions on auto-ignition and flame structure for n-dodecane spray combustion

The Engine Combustion Network (ECN) spray A under diesel engine conditions is investigated with a non-adiabatic 5D Flamelet Generated Manifolds (FGM) model with the consideration of detailed chemical kinetic mechanisms. The enthalpy deficit due to droplet vapourisation is considered by employing an additional controlling parameter in the FGM library. In this FGM model, β-PDF is used for the PDF integration over the control variable space. Validation results in non-reacting conditions indicate relatively good agreement between the predicted and experimental data in terms of liquid and vapour penetrations and mixture fraction spatial distribution. In reacting conditions, the effects of variance of mixture fraction and progress variable were examined. The ignition delay time and the quasi-steady flame structure are both affected by the variances. The variance of mixture fraction delays the ignition process and the variance of progress variable accelerates it. For mixture fraction, the ignition process is quicker at any stage in the case of neglecting variance. While things are more complex for progress variable, the ignition process is advanced in the case of neglecting variance at early times, but surpassed by the case of β-PDF later and until auto-ignition. When variance of mixture fraction is considered, the OH mass fraction shows a wide spatial distribution. While if not, a very thin flame is observed with a higher peak in OH, and a very large lift-off length. The variance of progress variable has little impact on the global flame structure, but makes the flame lift-off length much shorter. This study confirms the general observation, that the variance of mixture fraction is of higher importance in high temperature non-premixed combustion, however, we found that the variance of progress variable is far from negligible.     

Transported PDF simulation of auto-ignition of a turbulent methane jet in a hot,vitiated coflow

In the current work, the auto-ignition of a turbulent round methane jet is studied numerically by means of a transported probability density function (PDF) method. The methane jet is issued into a hot, vitiated coflow, where it ignites to form a steady lifted flame. For this flame, experimental data of hydroxyl, temperature and mixture fraction are provided in the area where the fuel auto-ignites. To model this experiment, the transport equation for the thermochemical PDF is solved using a hybrid finite volume / Lagrangian Monte-Carlo method. Turbulence is modelled using the k-? turbulence model including a jet-correction. Computational results are compared to experimental data in terms of mean quantities, variances and lift-off height. Moreover, the structure of the one-point, one-time marginal PDF of temperature is analysed and compared to experimental data which are provided in this work. It is found that the transported PDF method in conjunction with the k-? model is capable of reproducing these statistical data very well. In particular the effect of ignition on the marginal PDF of temperature can be well reproduced with this approach. To further analyse the relevant processes in the evolution of the temperature PDF, a statistically homogeneous system is studied both numerically and analytically.     

Computational study of NOx formation in hydrogen-fuelled pulse detonation engines

The formation of NOx in hydrogen-fuelled pulse detonation engines (PDE) is investigated numerically. The computations are based on the axisymmetric Euler equations and a detailed combustion model consisting of 12 species and 27 reactions. A multi-level, dynamically adaptive grid is utilized, in order to resolve the structure of the detonation front. Computed NO concentrations are in good agreement with experimental measurements obtained at two operating frequencies and two equivalence ratios. Additional computations examine the effects of equivalence ratio and residence time on NOx formation at ambient conditions. The results indicate that NOx formation in PDEs is very high for near stoichiometric mixtures. NOx reduction requires use of lean or rich mixtures and the shortest possible detonation tube. NOx emissions for very lean or very rich mixtures are, however, fairly insensitive to residence time.     

Experimental and LES investigation of premixed methane/air flame propagating in a tube with a thin obstacle

In this paper, an experimental and numerical investigation of premixed methane/air flame dynamics in a closed combustion vessel with a thin obstacle is described. In the experiment, high-speed video photography and a pressure transducer are used to study the flame shape changes and pressure dynamics. In the numerical simulation, four sub-grid scale viscosity models and three sub-grid scale combustion models are evaluated for their individual prediction compared with the experimental data. High-speed photographs show that the flame propagation process can be divided into five stages: spherical flame, finger-shaped flame, jet flame, mushroom-shaped flame and bidirectional propagation flame. Compared with the other sub-grid scale viscosity models and sub-grid scale combustion models, the dynamic Smagorinsky–Lilly model and the power-law flame wrinkling model are better able to predict the flame behaviour, respectively. Thus, coupling the dynamic Smagorinsky–Lilly model and the power-law flame wrinkling model, the numerical results demonstrate that flame shape change is a purely hydrodynamic phenomenon, and the mushroom-shaped flame and bidirectional propagation flame are the result of flame–vortex interaction. In addition, the transition from “corrugated flamelets” to “thin reaction zones” is observed in the simulation.     

The kinetics of methane ignition in fuel-rich HCCI engines: DME replacement by ozone

Fuel-rich combustion of methane in a homogeneous-charge compression-ignition (HCCI) engine can be used as a polygeneration process producing work, heat, and useful chemicals like syngas. Due to the inertness of methane, additives such as dimethyl ether (DME) are needed to achieve ignition at moderate inlet temperatures and to control combustion phasing. Because significant concentrations of DME are then needed, a considerable part of the fuel energy comes from DME. An alternative ignition promotor known from fuel-lean HCCI is ozone (O₃). Here, a combined experimental and modelling study on the ignition of fuel-rich partial oxidation of methane/air mixtures at Φ = 1.9 with ozone and DME as additives in an HCCI engine is conducted. Experimental results show that ozone is a suitable additive for fuel-rich HCCI, with only 75 ppm ozone reducing the fuel-fraction of DME needed from 11.0% to 5.3%. Since ozone does not survive until the end of the compression stroke, the reaction paths are analyzed in a single-zone model. The simulation shows that different ignition precursors or buffer molecules are formed, depending on the additives. If only DME is added, hydrogen peroxide (H₂O₂) and formaldehyde (CH₂O) are the most important intermediates, leading to OH formation and ignition around top dead center (TDC). With ozone addition, methyl hydroperoxide (CH₃OOH) becomes very important earlier in the compression stroke under these fuel-rich conditions. It is then later converted to CH₂O and H₂O₂. Thus, ozone is a very effective additive not only for fuel-lean, but also for fuel-rich combustion. However, the mechanism differs between both regimes. Because less of the expensive additives are needed, ozone could help improving the economics of a polygeneration process with fuel-rich operated HCCI engines.     

Modulation of a methane Bunsen flame by upstream perturbations

In this paper the effects of an upstream spatially periodic modulation acting on a turbulent Bunsen flame are investigated using direct numerical simulations of the Navier-Stokes equations coupled with the flamelet generated manifold (FGM) method to parameterise the chemistry. The premixed Bunsen flame is spatially agitated with a set of coherent large-scale structures of specific wave-number, K. The response of the premixed flame to the external modulation is characterised in terms of time-averaged properties, e.g. the average flame height ?H? and the flame surface wrinkling ?W?. Results show that the flame response is notably selective to the size of the length scales used for agitation. For example, both flame quantities ?H? and ?W? present an optimal response, in comparison with an unmodulated flame, when the modulation scale is set to relatively low wave-numbers, 4π/L ? K ? 6π/L, where L is a characteristic scale. At the agitation scales where the optimal response is observed, the average flame height, ?H?, takes a clearly defined minimal value while the surface wrinkling, ?W?, presents an increase by more than a factor of 2 in comparison with the unmodulated reference case. Combined, these two response quantities indicate that there is an optimal scale for flame agitation and intensification of combustion rates in turbulent Bunsen flames.     

O2/CO2气氛下CO对煤焦异相还原NO影响的研究

为揭示O₂/CO₂燃烧过程中高浓度的CO对煤焦异相还原NO的影响,在1073 K温度下使用山西褐煤在卧式炉上进行了实验。分别对O₂/CO₂浓度比及CO浓度下NO的还原特性进行详细实验研究。研究结果表明:在O₂/CO₂气氛下,O₂浓度为30%时具有较高的还原率;相同O₂浓度下O₂/CO₂气氛较空气气氛NO还原率高,表明在CO存在的条件下,高浓度的CO₂会促进NO的还原;当CO浓度从1.5%逐渐升高时,NO的还原率逐渐降低,到CO浓度为5%时,NO还原率比没有加入CO时还要低,而在空气气氛下CO浓度的变化对NO的还原率影响较小。     

A comparative study on partially premixed combustion (PPC) and reactivity controlled compression ignition (RCCI) in an optical engine

Partially premixed combustion (PPC) and reactivity controlled compression ignition (RCCI) are two new combustion modes in compression-ignition (CI) engines. However, the detailed in-cylinder ignition and flame development process in these two CI modes were not clearly understood. In the present study, firstly, the fuel stratification, ignition and flame development in PPC and RCCI were comparatively studied on a light-duty optical engine using multiple optical diagnostic techniques. The overall fuel reactivity (PRF number) and concentration (fuel-air equivalence ratio) were kept at 70 and 0.77 for both modes, respectively. Iso-octane and n-heptane were separately used in the port-injection (PI) and direct-injection (DI) for RCCI, while PRF70 fuel was introduced through direct-injection (DI) for PPC. The DI timing for both modes was fixed at –25°CA ATDC. Secondly, the combustion characteristics of PPC and RCCI with more premixed charge were explored by increasing the PI mass fraction for RCCI and using the split DI strategy for PPC. In the first part, results show that RCCI has shorter ignition delay than PPC due to the fuel reactivity stratification. The natural flame luminosity, formaldehyde and OH PLIF images prove that the flame front propagation in the early stage of PPC can be seen, while there is no distinct flame front propagation in RCCI. In the second part, the higher premixed ratio results in more auto-ignition sites and faster combustion rate for PPC. However, the higher premixed ratio reduces the combustion rate in RCCI mode and the flame front propagation can be clearly seen, the flame speed of which is similar to that in spark ignition engines but lower than that in PPC. It can be concluded that the ratio of flame front propagation and auto-ignition in RCCI and PPC can be modulated by the control over the fuel stratification degree through different fuel-injection strategies.     

Stochastic simulation of variations in the autoignition delay time of premixed methane and air

A mesoscopic stochastic particle model for homogeneous combustion is introduced. The model can be used to investigate the physical fluctuations in a system of coupled chemical reactions with energy (heat) release/consumption. In the mesoscopic model, the size of the homogeneous gas volume is an additional variable, which is eliminated in macroscopic continuum models by the thermodynamic limit N→∞. Thus, continuous homogeneous models are macroscopic models wherein fluctuations are excluded by definition. Fluctuations are known to be of particular importance for systems close to the autoignition limits. The new model is used to investigate the stochastic properties of the autoignition delay time in a homogeneous system with stoichiometric premixed methane and air. Temperature and species concentrations during autoignition of sub-macroscopic volumes, including physically meaningful fluctuations, are presented. It is found that different realizations mainly differ in the time when ignition occurs; besides this the development is similar. The mesoscopic range and the macroscopic limit are identified. Which range a specific system is assigned to is not only a question of the length scale or particle number, but also depends on the complete thermodynamic state. The stochastic algorithm yields the correct results for the macroscopic limit compared to the continuous balance equations. The sensitivity of the results to two different detailed reaction mechanisms (for the same system) is studied and found to be low. We show that when approaching the autoignition limit by decreasing the temperature, the fluctuations in the autoignition delay time increase and an increasing number of realizations will have exceedingly long ignition delay times, meaning they are in practice not autoignitable. With this result the mesoscopic simulations offer an explanation of the transition between autoignitable and non-autoignitable conditions. The calculated distributions were compared with ten repetitions of the same experiment. A mesoscopic distribution that matches the experimental results was found.     

混煤燃烧减少细微颗粒物生成的实验研究

本文将一种褐煤和一种烟煤进行不同混合比例(9∶1、7∶3、1∶1、3∶7和1∶9)和不同燃烧气氛(O2/N2和O2/CO2气氛)的沉降炉燃烧实验,采用低压撞击器(LPI)对燃烧生成的颗粒物进行收集,并对所收集的颗粒物开展生成浓度、元素组成等分析,研究了混煤燃烧减少细微颗粒物生成的作用机理及混煤比例、燃烧气氛对其的影响....     

On the similarity of the sensitivity functions of methane combustion models

It is widely known that detailed kinetic mechanisms with identical reaction steps but with very different rate parameters may provide similar simulation results in combustion calculations. This phenomenon is related to the similarity of sensitivity functions, which arises if low-dimensional manifolds in the space of variables, and autocatalytic processes are present. We demonstrated the similarity of sensitivity functions for adiabatic explosions and burner-stabilized laminar flames of stoichiometric methane–air mixtures. The cause of similarities was investigated by calculating the dimension of the corresponding manifolds, and the pseudo-homogeneous property of the sensitivity ordinary differential equation (ODE). The methane explosion model showed global similarity, which means that different parameter sets could provide the same simulation results. This was demonstrated by numerical experiments, in which two significantly different parameter sets resulted in identical concentration profiles for all species. This phenomenon is important from a practical point of view in the fields of ‘validation’ of complex reaction mechanisms and parameter estimation of chemical kinetic systems.     

The impact of reduced chemistry on auto-ignition of H2 in turbulent flows

The auto-ignition behaviour of hydrogen in a turbulent flow field has been studied through a combination of detailed and systematically reduced chemistry with a transported PDF approach closed at the joint-scalar level. Radiation is accounted for through the RADCAL method and the inclusion of enthalpy into the joint-scalar PDF. Molecular mixing is closed using the modified Curl's model with the mixing frequency accounted for via two algebraic closures. The main aim of the work is to compare the impact of alternative chemical mechanisms on auto-ignition and to explore the accuracy that can be expected when reactive scalars are sequentially removed through the application of quasi-steady-state approximations (QSSAs). Two different detailed mechanisms were tested to establish the effects of intrinsic uncertainties in the detailed chemistry and to provide reference points to past work. The mechanisms feature nine solved species and 19 or 20 reversible chemical reactions. The chemical mechanisms were subsequently systematically reduced to five, four and three independent scalars through the successive introduction of QSSAs for H₂O₂, HO₂ and O. Resulting inaccuracies were quantified following each simplification step with reference to experimental data obtained in shock tubes and under turbulent flow conditions in the Cabra burner configuration. A sensitivity analysis was also performed to identify the relative impact of uncertainties in key reactions as compared to systematic simplification process. It was found that alternative recommended rates for the O + H₂ = OH + H reaction have an impact on the point of flame stabilization that is similar to that observed as a consequence of the simplification process. The work also shows that realistic results can be obtained with simplified chemistry. However, it is also concluded that the temporal evolution of the radical pool and the point of stabilization is affected by the introduction of a QSSA for the O radical. Furthermore, it is shown by comparisons with time resolved OH radical data obtained in shock tubes that the progressive elimination of species via QSSA leads to a shortening of ignition delay times and that the same effects are present, but less severe, in turbulent flow fields.     

Encapsulation of methane molecules into carbon nanotubes

Methane gas (CH₄) is a chemical compound comprising a carbon atom surrounded by four hydrogen atoms, and carbon nanotubes have been proposed as possible molecular containers for the storage of such gases. In this paper, we investigate the interaction energy between a CH₄ molecule and a carbon nanotube using two different models for the CH₄ molecule, the first discrete and the second continuous. In the first model, we consider the total interaction as the sum of the individual interactions between each atom of the molecule and the nanotube. We first determine the interaction energy by assuming that the carbon atom and one of the hydrogen atoms lie on the axis of the tube with the other three hydrogen atoms offset from the axis. Symmetry is assumed with regard to the arrangement of the three hydrogen atoms surrounding the carbon atom on the axis. We then rotate the atomic position into 100 discrete orientations and determine the average interaction energy from all orientations. In the second model, we approximate the CH₄ molecule by assuming that the four hydrogen atoms are smeared over a spherical surface of a certain radius with the carbon atom located at the center of the sphere. The total interaction energy between the CH₄ molecule and the carbon nanotube for this model is calculated as the sum of the individual interaction energies between both the carbon atom and the spherical surface and the carbon nanotube. These models are analyzed to determine the dimensions of the particular nanotubes which will readily suck-up CH₄ molecules. Our results determine the minimum and maximum interaction energies required for CH₄ encapsulation in different tube sizes, and establish the second model of the CH₄ molecule as a simple and elegant model which might be exploited for other problems.