Validation of flow simulation and gas combustion sub-models for the CFD-based prediction of NOx formation in biomass grate furnaces

While reasonably accurate in simulating gas phase combustion in biomass grate furnaces, CFD tools based on simple turbulence–chemistry interaction models and global reaction mechanisms have been shown to lack in reliability regarding the prediction of NO_x formation. Coupling detailed NO_x reaction kinetics with advanced turbulence–chemistry interaction models is a promising alternative, yet computationally inefficient for engineering purposes. In the present work, a model is proposed to overcome these difficulties. The model is based on the Realizable k–? model for turbulence, Eddy Dissipation Concept for turbulence–chemistry interaction and the HK97 reaction mechanism. The assessment of the sub-models in terms of accuracy and computational effort was carried out on three laboratory-scale turbulent jet flames in comparison with the experimental data. Without taking NO_x formation into account, the accuracy of turbulence modelling and turbulence–chemistry interaction modelling was systematically examined on Sandia Flame D and Sandia CO/H₂/N₂ Flame B to support the choice of the associated models. As revealed by the Large Eddy Simulations of the former flame, the shortcomings of turbulence modelling by the Reynolds averaged Navier–Stokes (RANS) approach considerably influence the prediction of the mixing-dominated combustion process. This reduced the sensitivity of the RANS results to the variations of turbulence–chemistry interaction models and combustion kinetics. Issues related to the NO_x formation with a focus on fuel bound nitrogen sources were investigated on a NH₃-doped syngas flame. The experimentally observed trend in NO_x yield from NH₃ was correctly reproduced by HK97, whereas the replacement of its combustion subset by that of a detailed reaction scheme led to a more accurate agreement, but at increased computational costs. Moreover, based on results of simulations with HK97, the main features of the local course of the NO_x formation processes were identified by a detailed analysis of the interactions between the nitrogen chemistry and the underlying flow field.     

A new modeling approach for mixture fraction statistics based on dissipation elements

The probabilty density function (PDF) of the mixture fraction is of integral importance to a large number of combustion models. Here, a novel modelling approach for the PDF of the mixture fraction is proposed which employs dissipation elements. While being restricted to the commonly used mean and variance of the mixture fraction, this model approach individually considers contributions of the laminar regions as well as the turbulent core and the turbulent/non-turbulent interface region. The later region poses a highly intermittent part of the flow which is of high relevance to the non-premixed combustion of pure hydrocarbon fuels. The model assumptions are justified by means of the gradient trajectory based analysis of high fidelity direct numerical simulation (DNS) datasets of two turbulent inert configurations and a turbulent non-premixed jet flame. The new dissipation element based model is validated against the DNS datasets and a comparison with the beta PDF is presented.     

Modelling alkali metal emissions in large-eddy simulation of a preheated pulverised-coal turbulent jet flame using tabulated chemistry

The numerical modelling of alkali metal reacting dynamics in turbulent pulverised-coal combustion is discussed using tabulated sodium chemistry in large eddy simulation (LES). A lookup table is constructed from a detailed sodium chemistry mechanism including five sodium species, i.e. Na, NaO, NaO₂, NaOH and Na₂O₂H₂, and 24 elementary reactions. This sodium chemistry table contains four coordinates, i.e. the equivalence ratio, the mass fraction of the sodium element, the gas-phase temperature, and a progress variable. The table is first validated against the detailed sodium chemistry mechanism by zero-dimensional simulations. Then, LES of a turbulent pulverised-coal jet flame is performed and major coal-flame parameters compared against experiments. The chemical percolation devolatilisation (CPD) model and the partially stirred reactor (PaSR) model are employed to predict coal pyrolysis and gas-phase combustion, respectively. The response of the five sodium species in the pulverised-coal jet flame is subsequently examined. Finally, a systematic global sensitivity analysis of the sodium lookup table is performed and the accuracy of the proposed tabulated sodium chemistry approach has been calibrated.     

CFD modelling of flue gas particulates in a biomass fired stove with electrostatic precipitation

The biomass fired stoves have been used in medium and large scales applications from several years and are utilizing electrostatic precipitator technology. Biomass based technologies are considered as renewable energy source and less harmful to the environment. The combustion of biomass generates a high concentration of flue gas particulates. The most of the flue gas particulates in the exhaust gas can be filtered through an electrostatic precipitator. In this work, a computational fluid dynamic (CFD) model has been developed for analysing the trajectory of particulates in a small scale domestic stove using biomass material. It is considered that electrostatic precipitator is based on an approach where both charging and precipitation of particulates takes place within the same set of electrodes. The precipitator is mounted in a vertical chimney of diameter 180 mm containing a central high voltage corona source. The model is based on biomass combustion models utilising a Eulerian–Lagrangian reference. The developed CFD model demonstrates the efficiency of the removal of charged particulates of the flue gases and also the interaction of the electric field in a semi turbulent flow together with the combination of the ion wind. Also it includes the effects of space charge within the system. In the modelling, modifications have been made to the grounded cylindrical collector of electrostatic precipitation through a re-design to include a series of inclined baffle plates for improving the particulates' collection efficiency.     

甲烷-空气同轴突扩湍流燃烧的新二阶矩模型的数值模拟

用本文作者最近提出的湍流燃烧新二阶矩模型对无旋和有族情况下的轴对称甲烷-空气湍流燃烧进行了数值模拟,并将其结果和ＥＢＵ－Ａｒｒｈｅｎｉｕｓ模型和原来的二阶矩模型等湍流燃烧模型的模拟结果以及文献中实验结果进行了比较,对不同的模型进行了评价,结果表明新二阶矩模型较其它模型更合理。     

Large-eddy simulation of MILD combustion using partially stirred reactor approach

Subgrid-scale (SGS) parameterization and method for calculating filtered reaction rate are critical components of an accurate large-eddy simulation (LES) of turbulent flames. In this study, we integrate gradient-type structural SGS models with a partially stirred reactor approach by using detailed chemical kinetics to simulate a turbulent methane/hydrogen jet flame under moderate or intense low-oxygen dilution (MILD) conditions. The study examines two oxygen dilution levels. The framework is assessed through a systematic and comprehensive comparison of temperature, and mass fractions of major and minor species with experimental data and other reference simulation results. Overall, the statistics of the combustion field show excellent agreement with measurements at different axial locations, and a significant improvement compared to some previous simulations. It suggests that the proposed nonlinear LES framework is able to accurately model MILD combustion with reasonable computational cost.     

A direct approach to generalised multiple mapping conditioning for selected turbulent diffusion flame cases

This work presents a direct and transparent interpretation of two concepts for modelling turbulent combustion: generalised Multiple Mapping Conditioning (MMC) and sparse-Lagrangian Large Eddy Simulation (LES). The MMC approach is presented as a hybrid between the Probability Density Function (PDF) method and approaches based on conditioning (e.g. Conditional Moment Closure, flamelet, etc.). The sparse-Lagrangian approach, which allows for a dramatic reduction of computational cost, is viewed as an alternative interpretation of the Filtered Density Function (FDF) methods. This work presents simulations of several turbulent diffusion flame cases and discusses the universality of the localness parameter between these cases and the universality of sparse-Lagrangian FDF methods with MMC.     

Multi-environment probability density function method for modelling turbulent combustion using realistic chemical kinetics

A computational fluid dynamics (CFD) tool for performing turbulent combustion simulations that require finite-rate chemistry is developed and tested by modelling a series of bluff-body stabilized flames that exhibit different levels of finite-rate chemistry effects ranging from near equilibrium to near global extinction. The new modelling tool is based on the multi-environment probability density function (MEPDF) methodology and combines the following: the direct quadrature method of moments (DQMOM); the interaction-by-exchange-with-the-mean (IEM) mixing model; and realistic combustion chemistry. Using DQMOM, the MEPDF model can be derived from the transport PDF equation by depicting the joint composition PDF as a weighted summation of a finite number of multi-dimensional Dirac delta functions in the composition space. The MEPDF method with multiple reactive scalars retains the unique property of the joint PDF method of treating chemical reactions exactly. However, unlike the joint PDF methods that typically must resort to particle-based Monte-Carlo solution schemes, the MEPDF equations (i.e. the transport equations of the weighted delta-peaks) can be solved by traditional Eulerian grid-based techniques. In the current study, a pseudo time-splitting scheme is adopted to solve the MEPDF equations; the reaction source terms are computed with a highly efficient and accurate in-situ adaptive tabulation (ISAT) algorithm. A 19-species reduced mechanism based on quasi-steady state assumptions is used in the simulations of the bluff-body flames. The modelling results are compared with the experimental data, including mixing, temperature, major species and important minor species such as CO and NO. Compared with simulations using a Monte-Carlo joint PDF method, the new approach shows comparable accuracy.     

Numerical study of influence of molecular diffusion in the Mild combustion regime

In this paper, the importance of molecular diffusion versus turbulent transport in the moderate or intense low-oxygen dilution (Mild) combustion mode has been numerically studied. The experimental conditions of Dally et al. [Proc. Combust. Inst. 29 (2002) 1147–1154] were used for modelling. The EDC model was used to describe the turbulence–chemistry interaction. The DRM-22 reduced mechanism and the GRI 2.11 full mechanism were used to represent the chemical reactions of an H₂/methane jet flame. The importance of molecular diffusion for various O₂ levels, jet Reynolds numbers and H₂ fuel contents was investigated. Results show that the molecular diffusion in Mild combustion cannot be ignored in comparison with the turbulent transport. Also, the method of inclusion of molecular diffusion in combustion modelling has a considerable effect on the accuracy of numerical modelling of Mild combustion. By decreasing the jet Reynolds number, decreasing the oxygen concentration in the airflow or increasing H₂ in the fuel mixture, the influence of molecular diffusion on Mild combustion increases.     

Small scales,many species and the manifold challenges of turbulent combustion

A major goal of combustion research is to develop accurate, tractable, predictive models for the phenomena occurring in combustion devices, which predominantly involve turbulent flows. With the focus on gas-phase, non-premixed flames, recent progress is reviewed, and the significant remaining challenges facing models of turbulent combustion are examined. The principal challenges are posed by the small scales, the many chemical species involved in hydrocarbon combustion, and the coupled processes of reaction and molecular diffusion in a turbulent flow field. These challenges, and how different modeling approaches face them, are examined from the viewpoint of low-dimensional manifolds in the high-dimensional space of chemical species. Most current approaches to modeling turbulent combustion can be categorized as flamelet-like or PDF-like. The former assume or imply that the compositions occurring in turbulent combustion lie on very-low-dimensional manifolds, and that the coupling between turbulent mixing and reaction can be parameterized by at most one or two variables. PDF-like models do not restrict compositions in this way, and they have proved successful in describing more challenging combustion regimes in which there is significant local extinction, or in which the turbulence significantly disrupts flamelet structures. Advances in diagnostics, the design of experiments, computational resources, and direct numerical simulations are all contributing to the continuing development of more accurate and general models of turbulent combustion.     

Simulation of diesel spray combustion using LES and a multicomponent vapourisation model

Diesel spray and combustion in a constant-volume engine cylinder was simulated by a large eddy simulation (LES) approach coupling with a multicomponent vapourisation (MCV) modelling. The simulation focused on the inclusion of the interaction between fuel spray and gas-phase turbulence flow at the sub-grid scale. The LES was based on the dynamic structure sub-grid model, and an additional source term was added to the filtered momentum equation to account for the effect of drop motion on the gas-phase turbulence. The multicomponent drop vapourisation modelling was based on the continuous thermodynamics approach using a gamma distribution to describe the complex diesel fuel composition and was capable of predicting a more complex drop vapourisation process. The effect of gas-phase turbulence flow on the fuel drop vapourisation process was evaluated through the solution of the gas-phase moments of the distribution in the present LES framework. A non-evaporative spray in a constant-volume engine cylinder was first simulated to examine the behaviours of LES, in comparison with a Reynolds-averaged Navier–Stokes (RANS) simulation based on the RNG k–? model. More realistic diesel spray structures and improved agreement on liquid penetration length with the corresponding experimental data were predicted by the LES, using a grid resolution close to that of RANS. A more comprehensive simulation of diesel spray and combustion in cylindrical combustor was also performed. Predicted distributions of soot particles were compared to the experimental image, and improved agreement with the experimental data was also observed by using the present LES and MCV models. Consequently, results of the present models proved that improved overall performance of the fuel spray simulation can be achieved by the LES without a significant increase in the computational load compared to the RANS.     

Numerical simulation of turbulent combustion: Scientific challenges

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

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.     

Transported JPDF modelling and measurements of soot at elevated pressures

Accurate measurements and modelling of soot formation in turbulent flames at elevated pressures form a crucial step towards design methods that can support the development of practical combustion devices. A mass and number density preserving sectional model is here combined with a transported joint-scalar probability density function (JDPF) method that enables a fully coupled scalar space of soot, gas-phase species and enthalpy. The approach is extended to the KAUST turbulent non-premixed ethylene-nitrogen flames at pressures from 1 to 5 bar via an updated global bimolecular (second order) nucleation step from acetylene to pyrene. The latter accounts for pressure-induced density effects with the rate fitted using comparisons with full detailed chemistry up to 20 bar pressure and with experimental data from a WSR/PFR configuration and laminar premixed flames. Soot surface growth is treated via a PAH analogy and soot oxidation is considered via O, OH and O₂ using a Hertz-Knudsen approach. The impact of differential diffusion between soot and gas-phase particles is included by a gradual decline of diffusivity among soot sections. Comparisons with normalised experimental OH-PLIF and PAH-PLIF signals suggest good predictions of the evolution of the flame structure. Good agreement was also found for predicted soot volume statistics at all pressures. The importance of differential diffusion between soot and gas-phase species intensifies with pressure with the impact on PSDs more evident for larger particles which tend to be transported towards the fuel rich centreline leading to reduced soot oxidation.     

In-Situ Adaptive Manifolds: Enabling computationally efficient simulations of complex turbulent reacting flows

Reduced-order manifold approaches to turbulent combustion modeling traditionally involve precomputation of manifold solutions and pretabulation of the thermochemical database versus a small number of manifold variables. However, additional manifold variables are required as the complexity of turbulent combustion processes increases through consideration of, for example, multi-modal, non-adiabatic, or non-isobaric combustion, or combustion featuring multiple and/or inhomogeneous inlets. This increase in the number of manifold variables comes with an increase in the computational cost of precomputing a greater number of manifold solutions, most of which are never actually utilized in a CFD calculation. The memory required to store the pretabulated high-dimensional thermochemical database also increases, practically limiting the complexity of manifold-based combustion models. In this work, a new In-Situ Adaptive Manifolds (ISAM) approach is developed that overcomes this limitation by combining ‘on-the-fly’ calculation of manifold solutions with In-Situ Adaptive Tabulation (ISAT), enabling the use of more complex manifold-based turbulent combustion models. The performance of ISAM is evaluated via LES of turbulent nonpremixed jet flames with both hydrogen and hydrocarbon fuels. A performance assessment indicates that the computational overhead associated with ISAM compared to pretabulation ranges from negligible up to a factor of two, with most of this overhead associated with convolution of the thermochemical state against a presumed subfilter PDF. In addition, the memory requirements of ISAM are more than two orders of magnitude less than conventional tabulation. These results demonstrate the potential for ISAM to accommodate significantly more complex manifold-based combustion models.     

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.     

Zone-adaptive modeling of turbulent flames with multiple chemical mechanisms

A novel zone-adaptive modeling method (AdaCM) with multiple chemical mechanisms is proposed for turbulent flames to achieve high-fidelity, yet computationally efficient, predictions. Specifically, a computational economical species transport model, e.g., the well-mixed model, via finite volume algorithm is employed with a simple mechanism as the base model for the whole computational domain, while the advanced transported probability density function (TPDF) method via Lagrangian particle tracking is employed with a detailed mechanism only for spatial regions with intense turbulence-chemistry interaction (TCI), denoted as the “PDF regions”. The PDF regions are dynamically identified based on local flow and flame characteristics and may evolve with time. A two-way particle/finite volume submodel coupling is formulated to ensure the composition consistency between submodels in the PDF regions and impose the correct interface conditions for composition and mass flow rate on the boundary of the PDF regions. With regard to transformation between different species representations in the mechanisms, a species reconstruction/reduction approach based on constrained chemical equilibrium is proposed to ensure element conservation and an adequate specification of unrepresented species at the model interface. The proposed adaptive modeling method has been applied to the well-known Sandia Flame D, in which the well-mixed combustion model with a 6-species, two-step global mechanism is employed as a base model and the high-fidelity TPDF with a 25-species skeletal mechanism is employed for regions with intense TCI. Results demonstrate the consistency in PDF regions between submodels with two distinct mechanisms. The predictions from the adaptive modeling are almost identical to those of TPDF and agree well with experimental measurements, illustrating the preservation of prediction accuracy in the adaptive method. In addition, the total number of computational particles in AdaCM for Flame D is only 18% of that for the stand-alone TPDF, and the recorded computational speedup is about 2.8.     

3-D simulation of soot formation in a direct-injection diesel engine based on a comprehensive chemical mechanism and method of moments

Here, we propose both a comprehensive chemical mechanism and a reduced mechanism for a three-dimensional combustion simulation, describing the formation of polycyclic aromatic hydrocarbons (PAHs), in a direct-injection diesel engine. A soot model based on the reduced mechanism and a method of moments is also presented. The turbulent diffusion flame and PAH formation in the diesel engine were modelled using the reduced mechanism based on the detailed mechanism using a fixed wall temperature as a boundary condition. The spatial distribution of PAH concentrations and the characteristic parameters for soot formation in the engine cylinder were obtained by coupling a detailed chemical kinetic model with the three-dimensional computational fluid dynamic (CFD) model. Comparison of the simulated results with limited experimental data shows that the chemical mechanisms and soot model are realistic and correctly describe the basic physics of diesel combustion but require further development to improve their accuracy.