Direct Quadrature Conditional Moment Closure for Modelling of Turbulent Combustion

We present a method of direct quadrature conditional moment closure (DQCMC) for the treatment of realistic turbulence-chemistry interaction in computational fluid dynamics (CFD) software. The method which is based on the direct quadrature method of moments (DQMOM) coupled with the conditional moment closure (CMC) equations is in simplified form and easily implementable in existing CMC formulation for CFD. The observed fluctuations of scalar dissipation around the conditional mean values are captured by the treatment of a set of mixing environments, each with its pre-defined weight. Unlike the early versions of the DQCMC method the resulting equations are similar to that of the first-order CMC, and the ??diffusion?? term is strictly positive and no correction factors are used. We present results for two mixing environments where the resulting matrices of the DQCMC can be inverted analytically. We have performed this analysis for a simple hydrogen flame using a multi species chemical scheme containing nine species. The effects of the fluctuations around the conditional means are captured accurately and the predicted results are in very good agreement with observed trends from direct numerical simulations. Furthermore, the differences between the first order CMC and DQCMC are discussed.     

Conditional Moment Closure for Large Eddy Simulations

A conditional moment closure (CMC) based combustion model for large-eddy simulations (LES) of turbulent reacting flow is proposed and evaluated. Transport equations for the conditionally filtered species are derived that are consistent with the LES formulation and closures are suggested for the modelling of the conditional velocity, conditional scalar dissipation and the fluctuations around the conditional mean. A conventional β-probability density distribution of the scalar is used together with dynamic modelling for the sub-grid fluxes. The model is validated by comparison of simulations with measurements of a piloted, turbulent methane-air jet diffusion flame.     

Modelling of Spray Flames with Doubly Conditional Moment Closure

Simulations of a pilot-stabilised flame in a uniformly dispersed ethanol spray are performed using a Doubly Conditional Moment Closure (DCMC) model. The DCMC equation for spray combustion is derived, using the mixture fraction and the reaction progress variable as conditioning variables, including droplet evaporation and differential diffusion terms. A set of closure sub-models is suggested to allow for a first, preliminary application of the DCMC model to the test case presented here. In particular, the DCMC model is used to provide complete closure for the Favre-averaged spray terms in the mean and variance equations of the conditioning variables and the present test case is used to assess the importance of each term. Comparison with experimental data shows a promising overall agreement, whilst differences are related to modelling choices.     

DNS of Mixing and Reaction of Two Species in a Turbulent Channel Flow: A Validation of the Conditional Moment Closure

We consider the chemical reaction in a turbulent flow for the case that the time scale of turbulence and the time scale of the reaction are comparable. This process is complicated by the fact that the reaction takes place intermittently at those locations where the species are adequately mixed. This is known as spatial segregation. Several turbulence models have been proposed to take the effect of spatial segregation into account. Examples are the probability density function (PDF) and the conditional moment closure (CMC) models. The main advantage of these models is that they are able to parameterize the effects of turbulent mixing on the chemical reaction rate. As a price several new unknown terms appear in these models for which closure hypothesis must be supplied. Examples are the conditional dissipation 〈 χ ∣ φ 〉, the conditional diffusion 〈 κ ∇² φ ∣ u, φ 〉 and the conditional velocity 〈 u ∣ φ 〉. In the present study we investigate these unknown terms that appear in the PDF and CMC model by means of a direct numerical simulation (DNS) of a fully developed turbulent flow in a channel geometry. We present the results of two simulations in which a scalar is released from a continuous line source. In the first we consider turbulent mixing without chemical reaction and in the second we add a binary reaction. The results of our simulations agree very well with experimental data for the quantities on which information is available. Several closure hypotheses that have been proposed in the literature, are considered and validated with help of our simulation results. This revised version was published online in July 2006 with corrections to the Cover Date.     

Implementation Issues of the Conditional Moment Closure Model in Large Eddy Simulations

Different ways of transferring information regarding the mixture fraction, its sub-grid scale variance and the scalar dissipation rate are examined in terms of a Large Eddy Simulation (LES)/Conditional Moment Closure (CMC) calculation. In such a simulation, information must be transferred from a fine LES grid to a usually coarser CMC grid. Different options of calculating conditional and unconditional quantities in the CMC resolution are assessed by filtering experimental mixture fraction and scalar dissipation rate data at various resolutions. It was found that when a presumed shape for the Filtered Density Function at the CMC resolution is used, special care must be given to the mixture fraction variance. It was also found that the Amplitude Mapping Closure model can be used for the conditional scalar dissipation rate. LES/CMC with detailed chemistry of a bluff-body stabilised burner was performed using two different ways of calculating the turbulent diffusivity. The structure of the flame is realistic, with little difference noticed when using the two diffusivities.     

Simulations of Turbulent Non-Premixed Counterflow Flames with First-Order Conditional Moment Closure

Simulations of turbulent CH₄-air counterflow flames are presented, obtained in terms of zero and two-dimensional first-order Conditional Moment Closure (CMC) to study the flame structure and extinction limits. The CMC equation with detailed chemistry is solved without the need for operator splitting, while the accompanying flow field is determined using a commercial CFD software employing a Reynolds stress turbulence model and additional transport equations for the turbulent scalar flux and for the mean scalar dissipation rate. Two detailed chemical mechanisms and different conditional scalar dissipation rate models have been examined and small differences were found.The first-order CMC captures the overall structure of the counterflow flame accurately for the unconditional averages. The calculated conditional averages behave as if the scalar dissipation rate were under-predicted, although a comparison with measurement of the conditional scalar dissipation rate is reasonable. The calculated extinction velocity is found to be much higher than the experimental value, but the trend of increasing extinction velocity with air dilution of the fuel stream is captured well. The discrepancies with the data are mostly attributed to the neglect of conditional fluctuations.     

Investigation of Mixing Models and Conditional Moment Closure Applied to Autoignition of Hydrogen Jets

The present paper is focused on performing a thorough investigation of first order Conditional Moment Closure (CMC) including an inhomogeneous turbulent mixing model for the conditional scalar dissipation rate to predict autoignition. Autoignition of a hydrogen and nitrogen fuel mixture in a heated coflow of air is examined. A sensitivity analysis is proposed for the autoignition length with respect to the mixing field, as well as a comparison of the effects of the inhomogeneous turbulent and Amplitude Mapping Closure (AMC) mixing models. The choice of turbulence constants only change predicted ignition length by approximately 5 % when applied to the AMC mixing model. Predictions of ignition length performed by the inhomogeneous model are lower than that of the AMC model by up to 15 %. The current ignition predictions are in reasonable agreement with the experimental data and previous simulation results. Two of the four regimes observed experimentally are reproduced qualitatively. Further improvement may be gained by using large eddy simulation and a gradient model for the conditional velocity in the inhomogeneous turbulent mixing model.     

Conditional Moment Closure/Large Eddy Simulation of the Delft-III Natural Gas Non-premixed Jet Flame

Large-Eddy Simulation (LES), coupled with the Conditional Moment Closure (CMC) sub-grid model and the GRI3 detailed chemical mechanism, are used to explore the structure of the Delft III piloted turbulent non-premixed flame. The use of a quite refined multi-dimensional CMC grid and the detailed chemistry, together with the capability of LES to follow local fluctuations of the scalar dissipation, allow the prediction of localised extinctions and re-ignitions in locations consistent with experiment. The statistics of velocity, mixture fraction, temperature, mass fractions of the major species and of OH are overall in good agreement with experimental data. Carbon monoxide is captured very well, but NO is overpredicted, perhaps due to inherent limitations of the GRI3 scheme to capture NO emissions.     

Large Eddy Simulation of a Turbulent Lifted Flame using Conditional Moment Closure and Rate-Controlled Constrained Equilibrium

The objective of this paper is the simulation of a turbulent flame by employing the Rate-Controlled Constrained Equilibrium (RCCE) approach for the chemistry reduction, and Large-Eddy Simulation (LES) coupled with Conditional Moment Closure (CMC) for the turbulence-chemistry interaction modelling. RCCE is a systematic method for mechanism reduction, based on the concept that certain species characterized by faster time scales are in a constrained equilibrium state, determined by the concentration of the species controlled by the chemical kinetics. A general system of differential equations can be derived, independent on the selection of the fast and slow species (which appears as a parameter). The RCCE system is used to compute the conditional source term in the CMC equation. The flame simulated here is a methane flame issuing into a vitiated co-flow formed by hot combustion products, the ??Cabra?? flame, which is controlled by auto-ignition and is therefore sensitive to the chemical mechanism. The results show an influence of the chosen chemistry in the ignition length.     

Second-Order Conditional Moment Closure Simulations of Autoignition of an n-heptane Plume in a Turbulent Coflow of Heated Air

Autoignition of an n-heptane plume in a turbulent coflow of heated air has been studied using the conditional moment closure (CMC) method with a second-order closure for the conditional chemical source term. Two different methodologies have been considered: (i) the Taylor expansion method, in which the second order correction was based on the solution of the full covariance matrix for the 31 reactive species in the chemical mechanism and hence was not limited to a few selected reactions, and (ii) the conditional PDF method, in which only the temperature conditional variance equation has been solved and its PDF assumed to be a β-function. The results compare favorably with experiment in terms of autoignition location. The structure of the reaction zone in mixture fraction space has been explored. The relative performance of the two methodologies is discussed.     

Conditional Source-Term Estimation as a Method for Chemical Closure in Premixed Turbulent Reacting Flow

A Conditional Source-term Estimation (CSE) model is used to close the mean reaction rates for a turbulent premixed flame. A product-based reaction progress variable is introduced as the conditioning variable for the CSE method. Different presumed probability density function (PDF) models are studied and a modified version of a laminar flame-based PDF model is proposed. Improved predictions of the variable distribution are obtained. The conditional means of reactive scalars are evaluated with CSE and compared to the direct numerical simulation (DNS). The mean reaction rates in a turbulent premixed flame are evaluated with the CSE model and the presumed PDFs. Comparison of the CSE closure method to DNS shows promising results. This paper was presented at the 2nd ECCOMAS Thematic Conference on Computational Combustion.     

Large-Eddy Simulation of Lean Premixed Turbulent Flames of Three Different Combustion Configurations using a Novel Reaction Closure

This large eddy simulation (LES) study is applied to three different premixed turbulent flames under lean conditions at atmospheric pressure. The hierarchy of complexity of these flames in ascending order are a simple Bunsen-like burner, a sudden-expansion dump combustor, and a typical swirl-stabilized gas turbine burner–combustor. The purpose of this paper is to examine numerically whether the chosen combination of the Smagorinsky turbulence model for sgs fluxes and a novel turbulent premixed reaction closure is applicable over all the three combustion configurations with varied degree of flow and turbulence. A quality assessment method for the LES calculations is applied. The cold flow data obtained with the Smagorinsky closure on the dump combustor are in close proximity with the experiments. It moderately predicts the vortex breakdown and bubble shape, which control the flame position on the double-cone burner. Here, the jet break-up at the root of the burner is premature and differs with the experiments by as much as half the burner exit diameter, attributing the discrepancy to poor grid resolution. With the first two combustion configurations, the applied subgrid reaction model is in good correspondence with the experiments. For the third case, a complex swirl-stabilized burner–combustor configuration, although the flow field inside the burner is only modestly numerically explored, the level of flame stabilization at the junction of the burner–combustor has been rather well captured. Furthermore, the critical flame drift from the combustor into the burner was possible to capture in the LES context (which was not possible with the RANS plus k–ɛ model), however, requiring tuning of a prefactor in the reaction closure.     

Recursive Conditional Moment Equations for Advective Transport in Randomly Heterogeneous Velocity Fields

Flow and transport parameters such as hydraulic conductivity, seepage velocity, and dispersivity have been traditionally viewed as well-defined local quantities that can be assigned unique values at each point in space-time. Yet in practice these parameters can be deduced from measurements only at selected locations where their values depend on the scale (support volume) and mode (instruments and procedure) of measurement. Quite often, the support of the measurements is uncertain and the data are corrupted by experimental and interpretive errors. Estimating the parameters at points where measurements are not available entails an additional random error. These errors and uncertainties render the parameters random and the corresponding flow and transport equations stochastic. The stochastic flow and transport equations can be solved numerically by conditional Monte Carlo simulation. However, this procedure is computationally demanding and lacks well-established convergence criteria. An alternative to such simulation is provided by conditional moment equations, which yield corresponding predictions of flow and transport deterministically. These equations are typically integro-differential and include nonlocal parameters that depend on more than one point in space-time. The traditional concept of a REV (representative elementary volume) is neither necessary nor relevant for their validity or application. The parameters are nonunique in that they depend not only on local medium properties but also on the information one has about these properties (scale, location, quantity, and quality of data). Darcy's law and Fick's analogy are generally not obeyed by the flow and transport predictors except in special cases or as localized approximations. Such approximations yield familiar-looking differential equations which, however, acquire a non-traditional meaning in that their parameters (hydraulic conductivity, seepage velocity, dispersivity) and state variables (hydraulic head, concentration) are information-dependent and therefore, inherently nonunique. Nonlocal equations contain information about predictive uncertainty, localized equations do not. We have shown previously (Guadagnini and Neuman, 1997, 1998, 1999a, b) how to solve conditional moment equations of steady-state flow numerically on the basis of recursive approximations similar to those developed for transient flow by Tartakovsky and Neuman (1998, 1999). Our solution yields conditional moments of velocity, which are required for the numerical computation of conditional moments associated with transport. In this paper, we lay the theoretical groundwork for such computations by developing exact integro-differential expressions for second conditional moments, and recursive approximations for all conditional moments, of advective transport in a manner that complements earlier work along these lines by Neuman (1993).     

A DNS Study of Closure Relations for Convection Flux Term in Transport Equation for Mean Reaction Rate in Turbulent Flow

The present work aims at modeling the entire convection flux \(\overline {\rho \mathbf {u}W}\) in the transport equation for a mean reaction rate \(\overline {\rho W}\) in a turbulent flow, which (equation) was recently put forward by the present authors. In order to model the flux, several simple closure relations are developed by introducing flow velocity conditioned to reaction zone and interpolating this velocity between two limit expressions suggested for the leading and trailing edges of the mean flame brush. Subsequently, the proposed simple closure relations for \(\overline {\rho \mathbf {u}W}\) are assessed by processing two sets of data obtained in earlier 3D Direct Numerical Simulation (DNS) studies of adiabatic, statistically planar, turbulent, premixed, single-step-chemistry flames characterized by unity Lewis number. One dataset consists of three cases characterized by different density ratios and is associated with the flamelet regime of premixed turbulent combustion. Another dataset consists of four cases characterized by different low Damköhler and large Karlovitz numbers. Accordingly, this dataset is associated with the thin reaction zone regime of premixed turbulent combustion. Under conditions of the former DNS, difference in the entire, \(\overline {\rho {u}W}\), and mean, \(\tilde {u}\overline {\rho W}\), convection fluxes is well pronounced, with the turbulent flux, \(\overline {\rho u^{\prime \prime }W^{\prime \prime }}\), showing countergradient behavior in a large part of the mean flame brush. Accordingly, the gradient diffusion closure of the turbulent flux is not valid under such conditions, but some proposed simple closure relations allow us to predict the entire flux \(\overline {\rho \mathbf {u}W}\) reasonably well. Under conditions of the latter DNS, the difference in the entire and mean convection fluxes is less pronounced, with the aforementioned simple closure relations still resulting in sufficiently good agreement with the DNS data.     

Convective--Diffusive Transport with Chemical Reaction in Natural Convection Flows

A study of laminar natural convection flow over a semi-infinite vertical plate at constant species concentration is examined. The plate is maintained at a given concentration of some chemical species while convection is induced by diffusion into and chemical reaction with the ambient fluid. In the absence of chemical reaction, a similarity transform is possible. When chemical reaction occurs, perturbation expansions about an additional similarity variable dependent on reaction rate must be employed. Two fundamental parameters of the problem are the Schmidt number, Sc, and the reaction order, n. Results are presented for the Schmidt number ranging from 0.01 to 10000 and reaction order up to 5. In the presence of a chemical reaction, the diffusion and velocity domains expand out from the plate. This results in a larger, less distinct convection layer. Received 21 July 1998 and accepted 24 June 1999