Modelling of turbulent scalar flux in turbulent premixed flames based on DNS databases

A transport equation for scalar flux in turbulent premixed flames was modelled on the basis of DNS databases. Fully developed turbulent premixed flames were obtained for three different density ratios of flames with a single-step irreversible reaction, while the turbulent intensity was comparable to the laminar burning velocity. These DNS databases showed that the countergradient diffusion was dominant in the flame region. Analyses of the Favre-averaged transport equation for turbulent scalar flux proved that the pressure related terms and the velocity–reaction rate correlation term played important roles on the countergradient diffusion, while the mean velocity gradient term, the mean progress variable gradient term and dissipation terms suppressed it. Based on these analyses, modelling of the combustion-related terms was discussed. The mean pressure gradient term and the fluctuating pressure term were modelled by scaling, and these models were in good agreement with DNS databases. The dissipation terms and the velocity–reaction rate correlation term were also modelled, and these models mimicked DNS well.     

Generalised scale-by-scale energy-budget equations and large-eddy simulations of anisotropic scalar turbulence at various Schmidt numbers

A necessary condition for the accurate prediction of turbulent flows using large-eddy simulation (LES) is the correct representation of energy transfer between the different scales of turbulence in the LES. For scalar turbulence, transfer of energy between turbulent length scales is described by a transport equation for the second moment of the scalar increment. For homogeneous isotropic turbulence, the underlying equation is the well-known Yaglom equation. In the present work, we study the turbulent mixing of a passive scalar with an imposed mean gradient by homogeneous isotropic turbulence. Both direct numerical simulations (DNS) and LES are performed for this configuration at various Schmidt numbers, ranging from 0.11 to 5.56. As the assumptions made in the derivation of the Yaglom equation are violated for the case considered here, a generalised Yaglom equation accounting for anisotropic effects, induced by the mean gradient, is derived in this work. This equation can be interpreted as a scale-by-scale energy-budget equation, as it relates at a certain scale r terms representing the production, turbulent transport, diffusive transport and dissipation of scalar energy. The equation is evaluated for the conducted DNS, followed by a discussion of physical effects present at different scales for various Schmidt numbers. For an analysis of the energy transfer in LES, a generalised Yaglom equation for the second moment of the filtered scalar increment is derived. In this equation, new terms appear due to the interaction between resolved and unresolved scales. In an a-priori test, this filtered energy-budget equation is evaluated by means of explicitly filtered DNS data. In addition, LES calculations of the same configuration are performed, and the energy budget as well as the different terms are thereby analysed in an a-posteriori test. It is shown that LES using an eddy viscosity model is able to fulfil the generalised filtered Yaglom equation for the present configuration. Further, the dependence of the terms appearing in the filtered energy-budget equation on varying Schmidt numbers is discussed.     

Turbulent scalar fluxes in H2-air premixed flames at low and high Karlovitz numbers

The statistical behaviour and closure of sub-grid scalar fluxes in the context of turbulent premixed combustion have been assessed based on an a priori analysis of a detailed chemistry Direct Numerical Simulation (DNS) database consisting of three hydrogen-air flames spanning the corrugated flamelets (CF), thin reaction zones (TRZ) and broken reaction zones (BRZ) regimes of premixed turbulent combustion. The sub-grid scalar fluxes have been extracted by explicit filtering of DNS data. It has been found that the conventional gradient hypothesis model is not appropriate for the closure of sub-grid scalar flux for any scalar in the context of a multispecies system. However, the predictions of the conventional gradient hypothesis exhibit a greater level of qualitative agreement with DNS data for the flame representing the BRZ regime. The aforementioned behaviour has been analysed in terms of the properties of the invariants of the anisotropy tensor in the Lumley triangle. The flames in the CF and TRZ regimes are characterised by a pronounced two-dimensional anisotropy due to strong heat release whereas a three-dimensional and more isotropic behaviour is observed for the flame located in the BRZ regime. Two sub-grid scalar flux models which are capable of predicting counter-gradient transport have been considered for a priori DNS assessment of multispecies systems and have been analysed in terms of both qualitative and quantitative agreements. By combining the latter two sub-grid scalar flux closures, a new modelling strategy is suggested where one model is responsible for properly predicting the conditional mean accurately and the other model is responsible for the correlations between model and unclosed term. Detailed physical explanations for the observed behaviour and an assessment of existing modelling assumptions have been provided. Finally, the classical Bray–Moss–Libby theory for the scalar flux closure has been extended to address multispecies transport in the context of large eddy simulations.     

Turbulence/flame/wall interactions in non-premixed inclined slot-jet flames impinging at a wall using direct numerical simulation

In the present work, three-dimensional turbulent non-premixed oblique slot-jet flames impinging at a wall were investigated using direct numerical simulation (DNS). Two cases are considered with the Damköhler number (Da) of case A being twice that of case B. A 17 species and 73-step mechanism for methane combustion was employed in the simulations. It was found that flame extinction in case B is more prominent compared to case A. Reignition in the lower branch of combustion for case A occurs when the scalar dissipation rate relaxes, while no reignition occurs in the lower branch for case B due to excessive scalar dissipation rate. A method was proposed to identify the flame quenching edges of turbulent non-premixed flames in wall-bounded flows based on the intersections of mixture fraction and OH mass fraction iso-surfaces. The flame/wall interactions were examined in terms of the quenching distance and the wall heat flux along the quenching edges. There is essentially no flame/wall interaction in case B due to the extinction caused by excessive turbulent mixing. In contrast, significant interactions between flames and the wall are observed in case A. The quenching distance is found to be negatively correlated with wall heat flux as previously reported in turbulent premixed flames. The influence of chemical reactions and wall on flow topologies was identified. The FS/U and FC/U topologies are found near flame edges, and the NNN/U topology appears when reignition occurs. The vortex-dominant topologies, FC/U and FS/S, play an increasingly important role as the jet turbulence develops.     

A priori analysis of subgrid scale pressure and heat flux in high pressure mixing and reacting shear layers

Direct Numerical Simulation (DNS) data on high pressure H₂/O₂ and H₂/air flames using the compressible flow formulation, detailed kinetics, a real fluid equation of state, and generalised diffusion are analysed. The DNS is filtered over a range of filter widths to provide exact terms in the Large Eddy Simulation (LES) governing equations, including unclosed terms. The filtered pressure and the filtered heat flux vector are extensively compared with the pressure and the heat flux vector calculated as a function of the filtered primitive variables (i.e. the exact LES term is compared with its form available within an actual LES). The difference between these forms defines the subgrid pressure and the subgrid heat flux vector. The analyses are done both globally across the entire flame, as well as by conditionally averaging over specific regions of the flame; including regions of large subgrid kinetic energy, subgrid scalar dissipation, subgrid temperature variance, flame temperature, etc. In this work, although negligible for purely mixing cases, the gradient of the subgrid pressure is shown to be of the same order as, and larger than, the corresponding divergence of the turbulent subgrid stresses for reacting cases. This is despite the fact that all species behave essentially as ideal gases for this flame and holds true even when the ideal gas law is used to calculate the pressure. The ratio of the subgrid pressure gradient to the subgrid stress tensor divergence is shown to increase with increasing Reynolds number. Both the subgrid heat flux vector and its divergence are found to be substantially larger in reacting flows in comparison with mixing due to the associated larger temperature gradients. However, the divergence of the subgrid heat flux vector tends to be significantly smaller than other unclosed terms in the energy equation with decreasing significance with increasing Reynolds number.     

Effects of body force on the statistical behaviour and modelling of scalar variance in turbulent premixed flames

The effects of body force/external pressure gradient on the statistical behaviours of the reaction progress variable variance and the terms of its transport equation have been investigated for different turbulence intensities using DNS data of statistically planar flames. Since the extent of flame wrinkling increases with the strengthening of body force promoting unstable stratification, the scalar variance has been found to decrease under strong body force promoting stability. This trend is particularly strong for low turbulence intensities where the probability density function of the reaction progress variable cannot be approximated by a bimodal distribution. Therefore, an algebraic relation for the reaction progress variable variance, derived based on a presumed bimodal probability density function of reaction progress variable, cannot be used for general flow conditions. The contributions of chemical reaction and scalar dissipation rates in the scalar variance transport equation remain leading order source and sink, respectively for all cases irrespective of the strength and direction of the body force. The counter-gradient type transport is found to weaken with increasing body force magnitude when the body force is directed from the heavier unburned gas to the lighter burned gas side of the flame brush, and vice versa. Although a scalar dissipation rate-based reaction rate closure can be utilised to model the reaction rate contribution to the scalar variance transport accurately, the dissipation rate contribution due to the gradient of the Favre-averaged reaction progress variable cannot be ignored and it plays a key role for large magnitudes of body force promoting stable stratification. An algebraic closure of the scalar dissipation rate, originally proposed for high Damköhler number combustion, has been modified for the thin reaction zones regime combustion by incorporating the effects of Froude number. This model has been shown to predict the scalar dissipation rate accurately for all cases considered here.     

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.     

Simulations of sooting turbulent jet flames using a hybrid flamelet/stochastic Eulerian field method

The stochastic Eulerian field method is applied to simulate 12 turbulent C₁?C₃ hydrocarbon jet diffusion flames covering a wide range of Reynolds numbers and fuel sooting propensities. The joint scalar probability density function (PDF) is a function of the mixture fraction, enthalpy defect, scalar dissipation rate and representative soot properties. Soot production is modelled by a semi-empirical acetylene/benzene-based soot model. Spectral gas and soot radiation is modelled using a wide-band correlated-k model. Emission turbulent radiation interactions (TRIs) are taken into account by means of the PDF method, whereas absorption TRIs are modelled using the optically thin fluctuation approximation. Model predictions are found to be in reasonable agreement with experimental data in terms of flame structure, soot quantities and radiative loss. Mean soot volume fractions are predicted within a factor of two of the experiments whereas radiant fractions and peaks of wall radiative fluxes are within 20%. The study also aims to assess approximate radiative models, namely the optically thin approximation (OTA) and grey medium approximation. These approximations affect significantly the radiative loss and should be avoided if accurate predictions of the radiative flux are desired. At atmospheric pressure, the relative errors that they produced on the peaks of temperature and soot volume fraction are within both experimental and model uncertainties. However, these discrepancies are found to increase with pressure, suggesting that spectral models describing properly the self-absorption should be considered at over-atmospheric pressure.     

Anisotropic Reynolds stress tensor representation in shear flows using DNS and experimental data

Tensorial decompositions and projections are used to study the performance of algebraic non-linear models and predict the anisotropy of the Reynolds stresses. Direct numerical simulation (DNS) data for plane channel flows at friction Reynolds number (Re_τ = 180, 395, 590, 1000), and for the boundary layer using both DNS (Re_τ = 359, 830, 1271) and experimental data (Re_τ = 2680, 3891, 4941, 7164) are used to build and evaluate the models. These data are projected into tensorial basis formed from the symmetric part of mean velocity gradient and non-persistence-of-straining tensor. Six models are proposed and their performances are investigated. The scalar coefficients for these six different levels of approximations of the Reynolds stress tensor are derived, and made dimensionless using the classical turbulent scales, the kinetic turbulent energy (κ) and its dissipation rate (ε). The dimensionless coefficients are then coupled with classical wall functions. One model is selected by comparing the predicted Reynolds stress components with experimental and DNS data, presenting a good prediction for the shear and normal Reynolds stresses.     

Reynolds stress models applied to canonical shock-turbulence interaction

Shock waves in high-speed flows can drastically alter the nature of Reynolds stresses in a turbulent flow. We study the canonical interaction of homogeneous isotropic turbulence passing through a normal shock, where the shock wave generates significant anisotropy of Reynolds stresses. Existing Reynolds stress models are applied to this canonical problem to predict the amplification of the stream-wise and transverse normal Reynolds stresses across the shock wave. In particular, the efficacy of the different models for the rapid pressure–strain correlation is evaluated by comparing the results with available direct numerical simulation (DNS) data. The model predictions are found to be grossly inaccurate, especially at high-Mach numbers. We propose physics-based improvement to the Reynolds stress-transport equation in the form of shock-unsteadiness effect and enstrophy amplification for turbulent dissipation rate . The resulting model is found to capture the essential physics of Reynolds stress amplification, and match DNS data for a range of Mach numbers. Numerical error encountered at shock waves are also analysed and the model equations are cast in conservative form to obtain physically consistent results with successive grid refinement. Finally, the proposed model for canonical shock-turbulence interaction is generalised to multi-dimensional flows with shock of arbitrary orientation.     

Strain rate and flame orientation statistics in the near-wall region for turbulent flame-wall interaction

Flame–wall interaction (FWI) in premixed turbulent combustion has been analysed based on a counter-flow like configuration at the statistically stationary state. For the present configuration, the two FWI sub-zones, i.e the influence zone and the quenching zone, can be identified from the DNS results. Detailed analysis of the important quantities, such as the flame temperature, flame–wall distance, wall heat flux, flame curvature and dilatation (including the flame normal and tangential strain rates), and some orientation relations between the flame normal and the principal strain rate directions, have been reported, together with the physical explanations. All these statistical results are determined by the relative strengths of the wall heat flux, thermal expansion and the flame–turbulence interaction.     

Modelling of lifted turbulent diffusion flames in a channel mixing layer by the flame hole dynamics

The partial quenching structure of turbulent diffusion flames in a turbulent mixing layer is investigated by the method of flame hole dynamics as an effort to develop a prediction model for the turbulent flame lift off. The essence of the flame hole dynamics is derivation of the random walk mapping, from the flame-edge theory, which governs expansion or contraction of the quenching holes initially created by the local quenching events. The numerical simulation for the flame hole dynamics is carried out in two stages. First, a direct numerical simulation is performed for a constant-density fuel–air channel mixing layer to obtain the background turbulent flow and mixing fields, from which a time series of two-dimensional scalar-dissipation-rate array is extracted. Subsequently, a Lagrangian simulation of the flame hole random walk mapping, projected to the scalar dissipation rate array, yields a temporally evolving turbulent extinction process and its statistics on partial quenching characteristics. In particular, the probability of encountering the reacting state, while conditioned with the instantaneous scalar dissipation rate, is examined to reveal that the conditional probability has a sharp transition across the crossover scalar dissipation rate, at which the flame edge changes its direction of propagation. This statistical characteristic implies that the flame edge propagation instead of the local quenching event is the main mechanism controlling the partial quenching events in turbulent flames. In addition, the conditional probability can be approximated by a heavyside function across the crossover scalar dissipation rate.     

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.     

Conditional velocity statistics in the double scalar mixing layer – A mapping closure approach

In this work we use 3D direct numerical simulations (DNS) to investigate the average velocity conditioned on a conserved scalar in a double scalar mixing layer (DSML). The DSML is a canonical multistream flow designed as a model problem for the extensively studied piloted diffusion flames. The conditional mean velocity appears as an unclosed term in advanced Eulerian models of turbulent non-premixed combustion, like the conditional moment closure and transported probability density function (PDF) methods. Here it accounts for inhomogeneous effects that have been found significant in flames with relatively low Damköhler numbers. Today there are only a few simple models available for the conditional mean velocity and these are discussed with reference to the DNS results. We find that both the linear model of Kutznetzov and the Li and Bilger model are unsuitable for multi stream flows, whereas the gradient diffusion model of Pope shows very close agreement with DNS over the whole range of the DSML. The gradient diffusion model relies on a model for the conserved scalar PDF and here we have used a presumed mapping function PDF, that is known to give an excellent representation of the DNS. A new model for the conditional mean velocity is suggested by arguing that the Gaussian reference field represents the velocity field, a statement that is evidenced by a near perfect agreement with DNS. The model still suffers from an inconsistency with the unconditional flux of conserved scalar variance, though, and a strategy for developing fully consistent models is suggested.     

The impact of dilatation,scrambling, and pressure transport in turbulent premixed flames

Premixed turbulent flames feature strong interactions between chemical reactions and turbulence that affect scalar and turbulence statistics. The focus of the present work is on clarifying the impact of pressure dilatation/flamelet scrambling effects with a comprehensive second-moment closure used for evaluation purposes. Model extensions that take into account flamelet orientation and molecular diffusion are derived. Isothermal pressure transport is included with an additional variable density contribution derived for the flamelet regime of combustion. Full closure is assessed by comparisons with Direct Numerical Simulations (DNSs) of statistically ‘steady’ fully developed premixed turbulent planar flames at different expansion ratios. Subsequently, the prediction of lean premixed turbulent methane–air flames featuring fractal grid generated turbulence in an opposed jet geometry is considered. The overall agreement shows that ‘dilatation’ effects contribute to counter-gradient transport and can also increase the turbulent kinetic energy significantly. Levels of anisotropy are broadly consistent with the DNS data and key aspects of opposed jet flames are well predicted. However, it is also shown that complications arise due to interactions between the imposed pressure gradient and combustion and that redistribution is affected along with the scalar flux at the leading edge. The latter is strongly affected by the reaction rate closure and, potentially, by pressure transport. Overall, the derived models offer significant improvements and can readily be applied to the modelling of premixed turbulent flames at practical rates of heat release.     

DNS analysis of boundary layer flashback in turbulent flow with wall-normal pressure gradient

The presence of swirl in combustion systems produces a marked change in their boundary layer flashback behaviour. Two aspects of swirling flow are investigated in this study: the effect of the swirl-generated wall-normal pressure gradient, and the effect of misalignment between the mean flow direction and the direction of flame propagation. The analysis employs Direct Numerical Simulation (DNS) of fuel-lean premixed hydrogen-air flames in turbulent planar channel flow with friction Reynolds number of 180. The effect of swirl on the flashback process is investigated by imposing a wall-normal pressure gradient profile. Analysis of the DNS data shows how the resulting differences in flow field and flame topology contribute to the differences in the overall flashback speed. Misalignment of the flow and propagation directions leads to asymmetry in the flame shape statistics as streaks of high velocity fluid in the boundary layer cleave into the flame front at an angle, yielding an increase in flame surface density away from the wall. Swirl has a stabilising effect on the turbulent flame front during flashback along the centre-body of a swirling annular flow due to the density stratification across the flame front, and produces a reduction in turbulent consumption speed. However the swirl also sets up a hydrostatic pressure difference that drives the flame forward, and the net effect is that the flashback speed is increased. The dominance of hydrostatic effects motivates development of relatively simple modelling for the effect of swirl on flashback speed. A model accounting for the inviscid momentum balance and for confinement effects is presented which adequately describes the effect of swirl on flashback speed observed in previous experimental studies.     

Conditional dissipation of scalars in homogeneous turbulence: Closure for MMC modelling

While the mean and unconditional variance are to be predicted well by any reasonable turbulent combustion model, these are generally not sufficient for the accurate modelling of complex phenomena such as extinction/reignition. An additional criterion has been recently introduced: accurate modelling of the dissipation timescales associated with fluctuations of scalars about their conditional mean (conditional dissipation timescales). Analysis of Direct Numerical Simulation (DNS) results for a passive scalar shows that the conditional dissipation timescale is of the order of the integral timescale and smaller than the unconditional dissipation timescale. A model is proposed: the conditional dissipation timescale is proportional to the integral timescale. This model is used in Multiple Mapping Conditioning (MMC) modelling for a passive scalar case and a reactive scalar case, comparing to DNS results for both. The results show that this model improves the accuracy of MMC predictions so as to match the DNS results more closely using a relatively-coarse spatial resolution compared to other turbulent combustion models.     

Modelling of the correlation between velocity and reactive scalar gradients in turbulent premixed flames based on DNS data

The interaction between turbulence and reactive scalar fields is discussed for the wrinkled flamelets regime of turbulent premixed combustion. Emphasis is placed on the effects associated with the turbulent straining term. In the regime of turbulent combustion under consideration, which corresponds to Karlovitz and Damköhler numbers such that Ka < 1 and Da > 1, a clear and simple formulation is proposed to explain and to model the influence of the correlation between velocity and reactive scalar gradients. This formulation is based on the conservative variables budget across one-dimensional premixed laminar flamelets. The analysis firmly confirms the dependence on both the Damköhler number and the expansion factor, a feature already foreseen in recent studies. Nevertheless, in contrast with previous work, (i) the scaling arguments used in the present contribution are different from those used in other recent proposals, and (ii) the proposed closures are not only deduced from dimensional arguments but also from the consideration of conservative variable budgets across laminar flamelets. The resulting functional dependence on the expansion factor is found to be influenced by the underlying one-dimensional flamelet representation and two possible closures are put forward to take this dependence into account. (iii) The two closures do not exhibit a proportionality to the mean scalar dissipation rate as suggested in previous studies but to the square of this quantity. This results in the presence of a second contribution proportional to in the modelled transport equation for the mean scalar dissipation rate, in addition to the modelled molecular dissipation term. (iv) Since previous Direct Numerical Simulation (DNS) studies have been essentially devoted to the influence of the Damköhler number, the present DNS validation step is focused on the effects of the expansion rate. To this purpose, the proposed models are validated against three available DNS databases obtained for turbulent premixed flames with different values of the density ratio between unburned and fully burned gases.     

Modelling of turbulent lifted jet flames using flamelets: a priori assessment and a posteriori validation

This study focuses on the modelling of turbulent lifted jet flames using flamelets and a presumed Probability Density Function (PDF) approach with interest in both flame lift-off height and flame brush structure. First, flamelet models used to capture contributions from premixed and non-premixed modes of the partially premixed combustion in the lifted jet flame are assessed using a Direct Numerical Simulation (DNS) data for a turbulent lifted hydrogen jet flame. The joint PDFs of mixture fraction Z and progress variable c, including their statistical correlation, are obtained using a copula method, which is also validated using the DNS data. The statistically independent PDFs are found to be generally inadequate to represent the joint PDFs from the DNS data. The effects of Z–c correlation and the contribution from the non-premixed combustion mode on the flame lift-off height are studied systematically by including one effect at a time in the simulations used for a posteriori validation. A simple model including the effects of chemical kinetics and scalar dissipation rate is suggested and used for non-premixed combustion contributions. The results clearly show that both Z–c correlation and non-premixed combustion effects are required in the premixed flamelets approach to get good agreement with the measured flame lift-off heights as a function of jet velocity. The flame brush structure reported in earlier experimental studies is also captured reasonably well for various axial positions. It seems that flame stabilisation is influenced by both premixed and non-premixed combustion modes, and their mutual influences.