Eulerian transported probability density function sub-filter model for large-eddy simulations of turbulent combustion

Reactive flow simulations using large-eddy simulations (LES) require modelling of sub-filter fluctuations. Although conserved scalars like mixture fraction can be represented using a beta-function, the reactive scalar probability density function (PDF) does not follow an universal shape. A one-point one-time joint composition PDF transport equation can be used to describe the evolution of the scalar PDF. The high-dimensional nature of this PDF transport equation requires the use of a statistical ensemble of notional particles and is directly coupled to the LES flow solver. However, the large grid sizes used in LES simulations will make such Lagrangian simulations computationally intractable. Here we propose the use of a Eulerian version of the transported-PDF scheme for simulating turbulent reactive flows. The direct quadrature method of moments (DQMOM) uses scalar-type equations with appropriate source terms to evolve the sub-filter PDF in terms of a finite number of delta-functions. Each delta-peak is characterized by a location and weight that are obtained from individual transport equations. To illustrate the feasibility of the scheme, we compare the model against a particle-based Lagrangian scheme and a presumed PDF model for the evolution of the mixture fraction PDF. All these models are applied to an experimental bluff-body flame and the simulated scalar and flow fields are compared with experimental data. The DQMOM model results show good agreement with the experimental data as well as the other sub-filter models used.     

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.     

Experimental study of velocity-scalar filtered joint density function for LES of turbulent combustion

The velocity-scalar filtered joint density function (FJDF) used in large eddy simulation (LES) of turbulent combustion is experimentally studied. Measurements are made in the fully developed region of an axisymmetric turbulent jet using an array consisting of three X-wires and resistance-wire temperature sensors. Filtering in the cross-stream and streamwise directions is realized by using the array and by invoking Taylor’s hypothesis, respectively. The means of the FJDF conditional on the subgrid-scale (SGS) turbulent kinetic energy and the SGS scalar variance at a given location range from close to joint normal to bimodal with the peaks separated in both velocity and scalar spaces, which correspond to qualitatively different mixing regimes. For close to joint normal FJDFs, the SGS fields are well mixed. For bimodal FJDFs, the conditionally filtered scalar diffusion and dissipation strongly depend on the SGS velocity and scalar, consistent with a combination of diffusion layers and plane strain in the SGS fields, which is similar to the counter-flow model for laminar flamelets. The results suggest that in LES, both mixing regimes could potentially be modeled accurately. The velocity field affects the SGS variance and the filtered scalar dissipation rate primarily by changing the degree of nonequilibrium of the SGS scalar and the SGS time scale, respectively. This study further demonstrates the importance of including velocity in mixing models.     

A transported probability density function/photon Monte Carlo method for high-temperature oxy–natural gas combustion with spectral gas and wall radiation

A computational fluid dynamics model for high-temperature oxy–natural gas combustion is developed and exercised. The model features detailed gas-phase chemistry and radiation treatments (a photon Monte Carlo method with line-by-line spectral resolution for gas and wall radiation – PMC/LBL) and a transported probability density function (PDF) method to account for turbulent fluctuations in composition and temperature. The model is first validated for a 0.8 MW oxy–natural gas furnace, and the level of agreement between model and experiment is found to be at least as good as any that has been published earlier. Next, simulations are performed with systematic model variations to provide insight into the roles of individual physical processes and their interplay in high-temperature oxy–fuel combustion. This includes variations in the chemical mechanism and the radiation model, and comparisons of results obtained with versus without the PDF method to isolate and quantify the effects of turbulence–chemistry interactions and turbulence–radiation interactions. In this combustion environment, it is found to be important to account for the interconversion of CO and CO₂, and radiation plays a dominant role. The PMC/LBL model allows the effects of molecular gas radiation and wall radiation to be clearly separated and quantified. Radiation and chemistry are tightly coupled through the temperature, and correct temperature prediction is required for correct prediction of the CO/CO₂ ratio. Turbulence–chemistry interactions influence the computed flame structure and mean CO levels. Strong local effects of turbulence–radiation interactions are found in the flame, but the net influence of TRI on computed mean temperature and species profiles is small. The ultimate goal of this research is to simulate high-temperature oxy–coal combustion, where accurate treatments of chemistry, radiation and turbulence–chemistry–particle–radiation interactions will be even more important.     

Realizable high-order finite-volume schemes for quadrature-based moment methods

Dilute gas–particle flows can be described by a kinetic equation containing terms for spatial transport, gravity, fluid drag and particle–particle collisions. However, direct numerical solution of kinetic equations is often infeasible because of the large number of independent variables. An alternative is to reformulate the problem in terms of the moments of the velocity distribution. Recently, a quadrature-based moment method was derived for approximating solutions to kinetic equations. The success of the new method is based on a moment-inversion algorithm that is used to calculate non-negative weights and abscissas from the moments. The moment-inversion algorithm does not work if the moments are non-realizable, which might lead to negative weights. It has been recently shown [14] that realizability is guaranteed only with the 1st-order finite-volume scheme that has an inherent problem of excessive numerical diffusion. The use of high-order finite-volume schemes may lead to non-realizable moments. In the present work, realizability of the finite-volume schemes in both space and time is discussed for the 1st time. A generalized idea for developing realizable high-order finite-volume schemes for quadrature-based moment methods is presented. These finite-volume schemes give remarkable improvement in the solutions for a certain class of problems. It is also shown that the standard Runge–Kutta time-integration schemes do not guarantee realizability. However, realizability can be guaranteed if strong stability-preserving (SSP) Runge–Kutta schemes are used. Numerical results are presented on both Cartesian and triangular meshes.     

A posteriori testing of algebraic flame surface density models for LES

In the application of Large Eddy Simulation (LES) to premixed combustion, the unknown filtered chemical source term can be modelled by the generalised flame surface density (FSD) using algebraic models for the wrinkling factor Ξ. The present study compares the behaviour of the various models by first examining the effect of sub-grid turbulent velocity fluctuation on Ξ through a one-dimensional analysis and by the LES of the ORACLES burner (Nguyen, Bruel, and Reichstadt, Flow, Turbulence and Combustion Vol. 82 [2009], pp. 155–183) and the Volvo Rig (Sjunnesson, Nelsson, and Max, Laser Anemometry, Vol. 3 [1991], pp. 83–90; Sjunnesson, Henrikson, and Löfström, AIAA Journal, Vol. 28 [1992], pp. AIAA–92–3650). Several sensitivity studies on parameters such as the turbulent viscosity and the grid resolution are also carried out. A statistically 1-D analysis of turbulent flame propagation reveals that counter gradient transport of the progress variable needs to be accounted for to obtain a realistic flame thickness from the simulations using algebraic FSD based closure. The two burner setups are found to operate mainly within the wrinkling/corrugated flamelet regime based on the premixed combustion diagram for LES (Pitsch and Duchamp de Lageneste, Proceedings of the Combustion Institute, Vol. 29 [2002], pp. 2001–2008) and this suggests that the models are operating within their ideal range. The performance of the algebraic models are then assessed by comparing velocity statistics, followed by a detailed error analysis for the ORACLES burner. Four of the tested models were found to perform reasonably well against experiments, and one of these four further excels in being the most grid-independent. For the Volvo Rig, more focus is placed upon the comparison of temperature data and identifying changes in flame structure amongst the different models. It is found that the few models which largely over-predict velocities in the ORACLES case and volume averaged in a previous a priori DNS analysis (Chakraborty and Klein, Physics of Fluids, Vol. 20 [2008], p. 085108), deliver satisfactory agreement with experimental observations in the Volvo Rig, whereas a few of the other models are only able to capture the experimental data of the Volvo Rig either quantitatively or qualitatively.     

两相湍流统一色噪声法概率密度函数模型

统一色噪声近似方法对简单一维色噪声问题研究较为充分, 本文将统一色噪声法应用到高度复杂的多维气固两相湍流系统之中.首先从颗粒运动Langevin方程出发, 利用统一色噪声法获得两相湍流Fokker-Planck方程, 然后以此为基础建立颗粒轨道两阶矩模型.文中建立的新模型成功应用于后台阶两相湍流流场的数值模拟, 预报合理正确.研究表明, 对于多维两相湍流系统, 统一色噪声法仍然行之有效.     

A LES/PDF simulator on block-structured meshes

A block-structured mesh large-eddy simulation (LES)/probability density function (PDF) simulator is developed within the OpenFOAM framework for computational modelling of complex turbulent reacting flows. The LES/PDF solver is a hybrid solution methodology consisting of (i) a finite-volume (FV) method for solving the filtered mass and momentum equations (LES solver), and (ii) a Lagrangian particle-based Monte Carlo algorithm (PDF solver) for solving the modelled transport equation of the filtered joint PDF of compositions. Both the LES and the PDF methods are developed and combined to form a hybrid LES/PDF simulator entirely within the OpenFOAM framework. The in situ adaptive tabulation method [S.B. Pope, Computationally efficient implementation of combustion chemistry using in situ adaptive tabulation, Combust. Theory Model. 1 (1997), pp. 41–63; L. Lu, S.R. Lantz, Z. Ren, and B.S. Pope, Computationally efficient implementation of combustion chemistry in parallel PDF calculations, J. Comput. Phys. 228 (2009), pp. 5490–5525] is incorporated into the new LES/PDF solver for efficient computations of combustion chemistry with detailed reaction kinetics. The method is designed to utilise a block-structured mesh and can readily be extended to unstructured grids. The three-stage velocity interpolation method of Zhang and Haworth [A general mass consistency algorithm for hybrid particle/finite-volume PDF methods, J. Comput. Phys. 194 (2004), pp. 156–193] is adapted to interpolate the LES velocity field onto particle locations accurately and to enforce the consistency between LES and PDF fields at the numerical solution level. The hybrid algorithm is fully parallelised using the conventional domain decomposition approach. A detailed examination of the effects of each stage and the overall performance of the velocity interpolation algorithm is performed. Accurate coupling of the LES and PDF solvers is demonstrated using the one-way coupling methodology. Then the fully two-way coupled LES/PDF solver is successfully applied to simulate the Sandia Flame-D, and a turbulent non-swirling premixed flame and a turbulent swirling stratified flame from the Cambridge turbulent stratified flame series [M.S. Sweeney, S. Hochgreb, M.J. Dunn, and R.S. Barlow, The structure of turbulent stratified and premixed methane/air flames I: Non-swirling flows, Combust. Flame 159 (2012), pp. 2896–2911; M.S. Sweeney, S. Hochgreb, M.J. Dunn, and R.S. Barlow, The structure of turbulent stratified and premixed methane/air flames II: Swirling flows, Combust. Flame 159 (2012), pp. 2912–2929]. It is found that the LES/PDF method is very robust and the results are in good agreement with the experimental data for both flames.     

A consistent LES/filtered-density function formulation for the simulation of turbulent flames with detailed chemistry

A hybrid large-Eddy simulation/filtered-density function (LES–FDF) methodology is formulated for simulating variable density turbulent reactive flows. An indirect feedback mechanism coupled with a consistency measure based on redundant density fields contained in the different solvers is used to construct a robust algorithm. Using this novel scheme, a partially premixed methane/air flame is simulated. To describe transport in composition space, a 16-species reduced chemistry mechanism is used along with the interaction-by-exchange with the mean (IEM) model. For the micro-mixing model, typically a constant ratio of scalar to mechanical time-scale is assumed. This parameter can have substantial variations and can strongly influence the combustion process. Here, a dynamic time-scale model is used to prescribe the mixing time-scale, which eliminates the time-scale ratio as a model constant. Two different flame configurations, namely, Sandia flames D and E are studied. Comparison of simulated radial profiles with experimental data show good agreement for both flames. The LES–FDF simulations accurately predict the increased extinction near the inlet and re-ignition further downstream. The conditional mean profiles show good agreement with experimental data for both flames.     

Large eddy simulation of turbulent premixed combustion using tabulated detailed chemistry and presumed probability density function

A method of chemistry tabulation combined with presumed probability density function (PDF) is applied to simulate piloted premixed jet burner flames with high Karlovitz number using large eddy simulation. Thermo-chemistry states are tabulated by the combination of auto-ignition and extended auto-ignition model. To evaluate the predictive capability of the proposed tabulation method to represent the thermo-chemistry states under the condition of different fresh gases temperature, a-priori study is conducted by performing idealised transient one-dimensional premixed flame simulations. Presumed PDF is used to involve the interaction of turbulence and flame with beta PDF to model the reaction progress variable distribution. Two presumed PDF models, Dirichlet distribution and independent beta distribution, respectively, are applied for representing the interaction between two mixture fractions that are associated with three inlet streams. Comparisons of statistical results show that two presumed PDF models for the two mixture fractions are both capable of predicting temperature and major species profiles, however, they are shown to have a significant effect on the predictions for intermediate species. An analysis of the thermo-chemical state-space representation of the sub-grid scale (SGS) combustion model is performed by comparing correlations between the carbon monoxide mass fraction and temperature. The SGS combustion model based on the proposed chemistry tabulation can reasonably capture the peak value and change trend of intermediate species. Aspects regarding model extensions to adequately predict the peak location of intermediate species are discussed.     

Integro-differential equation for joint probability density in phase space associated with continuous-time random walk

We derive an integro-differential equation for the joint probability density function in phase space associated with the continuous-time random walk, with generic waiting time probability density function and external force. This equation permits us to investigate whole diffusion processes covering initial-, intermediate-, and long-time ranges, which can distinguish the evolution details for systems having the same behavior in the long-time limit with different initial- and intermediate-time behaviors. Moreover, we obtained analytic solutions for probability density functions both in velocity and phase spaces, and interesting dynamic behaviors are discovered.     

Higher-order quadrature-based moment methods for kinetic equations

Kinetic equations containing terms for spatial transport, body forces, and particle–particle collisions occur in many applications (e.g., rarefied gases, dilute granular gases, fluid-particle flows). The direct numerical solution of the kinetic equation is usually intractable due to the large number of independent variables. A useful alternative is to reformulate the problem in terms of the moments of the velocity distribution function. Closure of the moment equations is challenging for flows sufficiently far away from the Maxwellian limit. In previous work, a quadrature-based third-order moment closure was derived for approximating solutions to the kinetic equation for arbitrary Knudsen number. A key component of quadrature-based closures is the moment-inversion algorithm used to find the non-negative weights and velocity abscissas. Here, a robust inversion procedure is proposed for three-component velocity moments up to ninth order. By reconstructing the velocity distribution function, the spatial fluxes in the moment equations are treated using a kinetic-based finite-volume solver. Because the quadrature-based moment method employs the moment transport equations directly instead of a discretized form of the kinetic equation, the mass, momentum and energy are conserved for arbitrary Knudsen and Mach numbers. The computational algorithm is tested for the Riemann shock problem and, for increasing Knudsen numbers (i.e. larger deviations from the Maxwellian limit), the accuracy of the moment closure is shown to be determined by the discrete representation of the spatial fluxes.     

Large-eddy simulation of a bluff-body stabilised turbulent premixed flame using the transported flame surface density approach

A premixed propane–air flame stabilised on a triangular bluff body in a model jet-engine afterburner configuration is investigated using large-eddy simulation (LES). The reaction rate source term for turbulent premixed combustion is closed using the transported flame surface density (TFSD) model. In this approach, there is no need to assume local equilibrium between the generation and destruction of subgrid FSD, as commonly done in simple algebraic closure models. Instead, the key processes that create and destroy FSD are accounted for explicitly. This allows the model to capture large-scale unsteady flame propagation in the presence of combustion instabilities, or in situations where the flame encounters progressive wrinkling with time. In this study, comprehensive validation of the numerical method is carried out. For the non-reacting flow, good agreement for both the time-averaged and root-mean-square velocity fields are obtained, and the Karman type vortex shedding behaviour seen in the experiment is well represented. For the reacting flow, two mesh configurations are used to investigate the sensitivity of the LES results to the numerical resolution. Profiles for the velocity and temperature fields exhibit good agreement with the experimental data for both the coarse and dense mesh. This demonstrates the capability of LES coupled with the TFSD approach in representing the highly unsteady premixed combustion observed in this configuration. The instantaneous flow pattern and turbulent flame behaviour are discussed, and the differences between the non-reacting and reacting flow are described through visualisation of vortical structures and their interaction with the flame. Lastly, the generation and destruction of FSD are evaluated by examining the individual terms in the FSD transport equation. Localised regions where straining, curvature and propagation are each dominant are observed, highlighting the importance of non-equilibrium effects of FSD generation and destruction in the model afterburner.     

随机系统的概率密度函数形状调节

针对受高斯白噪声激励的非线性随机系统,提出了使状态响应的概率密度函数形状跟踪期望形状的调节方法.首先,确立了非线性随机系统的多项式反馈机制,同时对系统中的非线性部分进行多项式展开;然后,以Fokker-Planck-Kolmogorov方程为工具,导出了与控制增益相关的各阶矩递推方程,并根据跟踪问题的要求,构造了矩逼近优化问题,用梯度搜索法求解该优化问题,获得了调节函数;再依据特征函数与概率密度函数构成Fourier对的关系,对状态响应的概率密度函数进行重构;最后,通过两个例子仿真,验证了本文方法的有效性.     

A probability density function of liftoff velocities in mixed-size wind sand flux

With the discrete element method (DEM), employing the diameter distribution of natural sands sampled from the Tengger Desert, a mixed-size sand bed was produced and the particle-bed collision was simulated in the mixed-size wind sand movement. In the simulation, the shear wind velocity, particle diameter, incident velocity and incident angle of the impact sand particle were given the same values as the experimental results. After the particle-bed collision, we collected all the initial velocities of rising sand particles, including the liftoff angular velocities, liftoff linear velocities and their horizontal and vertical components. By the statistical analysis on the velocity sample for each velocity component, its probability density functions were obtained, and they are the functions of the shear wind velocity. The liftoff velocities and their horizontal and vertical components are distributed as an exponential density function, while the angular velocities are distributed as a normal density function. Supported by the Key Project of the National Natural Science Foundation of China (Grant No. 10532040)     

Studies of the flow and turbulence fields in a turbulent pulsed jet flame using LES/PDF

A turbulent piloted jet flame subject to a rapid velocity pulse in its fuel jet inflow is proposed as a new benchmark case for the study of turbulent combustion models. In this work, we perform modelling studies of this turbulent pulsed jet flame and focus on the predictions of its flow and turbulence fields. An advanced modelling strategy combining the large eddy simulation (LES) and the probability density function (PDF) methods is employed to model the turbulent pulsed jet flame. Characteristics of the velocity measurements are analysed to produce a time-dependent inflow condition that can be fed into the simulations. The effect of the uncertainty in the inflow turbulence intensity is investigated and is found to be very small. A method of specifying the inflow turbulence boundary condition for the simulations of the pulsed jet flame is assessed. The strategies for validating LES of statistically transient flames are discussed, and a new framework is developed consisting of different averaging strategies and a bootstrap method for constructing confidence intervals. Parametric studies are performed to examine the sensitivity of the predictions of the flow and turbulence fields to model and numerical parameters. A direct comparison of the predicted and measured time series of the axial velocity demonstrates a satisfactory prediction of the flow and turbulence fields of the pulsed jet flame by the employed modelling methods.     

Effects of combined dimension reduction and tabulation on the simulations of a turbulent premixed flame using a large-eddy simulation/probability density function method

A turbulent lean-premixed propane–air flame stabilised by a triangular cylinder as a flame-holder is simulated to assess the accuracy and computational efficiency of combined dimension reduction and tabulation of chemistry. The computational condition matches the Volvo rig experiments. For the reactive simulation, the Lagrangian Large-Eddy Simulation/Probability Density Function (LES/PDF) formulation is used. A novel two-way coupling approach between LES and PDF is applied to obtain resolved density to reduce its statistical fluctuations. Composition mixing is evaluated by the modified Interaction-by-Exchange with the Mean (IEM) model. A baseline case uses In Situ Adaptive Tabulation (ISAT) to calculate chemical reactions efficiently. Its results demonstrate good agreement with the experimental measurements in turbulence statistics, temperature, and minor species mass fractions. For dimension reduction, 11 and 16 represented species are chosen and a variant of Rate Controlled Constrained Equilibrium (RCCE) is applied in conjunction with ISAT to each case. All the quantities in the comparison are indistinguishable from the baseline results using ISAT only. The combined use of RCCE/ISAT reduces the computational time for chemical reaction by more than 50%. However, for the current turbulent premixed flame, chemical reaction takes only a minor portion of the overall computational cost, in contrast to non-premixed flame simulations using LES/PDF, presumably due to the restricted manifold of purely premixed flame in the composition space. Instead, composition mixing is the major contributor to cost reduction since the mean-drift term, which is computationally expensive, is computed for the reduced representation. Overall, a reduction of more than 15% in the computational cost is obtained.     

On the direct determination of constrained pure state one-electron density matrices: II. A modified algorithm and its applications

An algorithm recently proposed by us for the direct determination of pure state one-electron density matrices (P) under externally imposed constraints has been remodelled. The modified algorithm is applied to the construction of ground state potential energy curve of lithium hydride molecule usingknown values of dipole moments of LiH at various internuclear distances as theexternal constraint. The equilibrium internuclear distances (R _c) is seen to be unaffected by the constraint, but the force constant improves remarkably. The relevant features of the constrained density vis-a-vis those of the unconstrained one are analyzed revealing some of the improved features of the constrained density.     

基于概率密度分布型变化的突变检测新途径

对于一个稳定的动力系统而言,系统变量的概率密度具有较为稳定的分布型,而当系统的动力学结构发生变化后可能会导致系统变量的分布型发生不同程度的变化.鉴于此,本文从识别系统变量的概率密度分布的微小变化角度出发,将描述时间序列概率分布特征的偏度系数和峰度系数应用于时间序列的突变检测中.数值试验结果表明,偏度系数和峰度系数对突变信号具有很好的识别能力,进而揭示了一条检测突变的新途径.进一步的研究表明,新方法的检测结果对于子序列长度的选择具有较小的依赖性.     

A spray flamelet/progress variable approach combined with a transported joint PDF model for turbulent spray flames

A spray flamelet/progress variable approach is developed for use in spray combustion with partly pre-vaporised liquid fuel, where a laminar spray flamelet library accounts for evaporation within the laminar flame structures. For this purpose, the standard spray flamelet formulation for pure evaporating liquid fuel and oxidiser is extended by a chemical reaction progress variable in both the turbulent spray flame model and the laminar spray flame structures, in order to account for the effect of pre-vaporised liquid fuel for instance through use of a pilot flame. This new approach is combined with a transported joint probability density function (PDF) method for the simulation of a turbulent piloted ethanol/air spray flame, and the extension requires the formulation of a joint three-variate PDF depending on the gas phase mixture fraction, the chemical reaction progress variable, and gas enthalpy. The molecular mixing is modelled with the extended interaction-by-exchange-with-the-mean (IEM) model, where source terms account for spray evaporation and heat exchange due to evaporation as well as the chemical reaction rate for the chemical reaction progress variable. This is the first formulation using a spray flamelet model considering both evaporation and partly pre-vaporised liquid fuel within the laminar spray flamelets. Results with this new formulation show good agreement with the experimental data provided by A.R. Masri, Sydney, Australia. The analysis of the Lagrangian statistics of the gas temperature and the OH mass fraction indicates that partially premixed combustion prevails near the nozzle exit of the spray, whereas further downstream, the non-premixed flame is promoted towards the inner rich-side of the spray jet since the pilot flame heats up the premixed inner spray zone. In summary, the simulation with the new formulation considering the reaction progress variable shows good performance, greatly improving the standard formulation, and it provides new insight into the local structure of this complex spray flame.