scholarly journals Direct Numerical Simulation of Head-On Quenching of Statistically Planar Turbulent Premixed Methane-Air Flames Using a Detailed Chemical Mechanism

2018 ◽  
Vol 101 (4) ◽  
pp. 1073-1091 ◽  
Author(s):  
Jiawei Lai ◽  
Markus Klein ◽  
Nilanjan Chakraborty
Keyword(s):  
Numerical Simulation ◽  
Heat Flux ◽  
Low Temperature ◽  
Reaction Rate ◽  
Chemical Mechanism ◽  
Wall Region ◽  
Detailed Chemistry ◽  
Reaction Progress ◽  
Progress Variable ◽  
Flame Quenching

Abstract A three-dimensional compressible Direct Numerical Simulation (DNS) analysis has been carried out for head-on quenching of a statistically planar stoichiometric methane-air flame by an isothermal inert wall. A multi-step chemical mechanism for methane-air combustion is used for the purpose of detailed chemistry DNS. For head-on quenching of stoichiometric methane-air flames, the mass fractions of major reactant species such as methane and oxygen tend to vanish at the wall during flame quenching. The absence of $\text {OH}$ OH at the wall gives rise to accumulation of carbon monoxide during flame quenching because $\text {CO}$ CO cannot be oxidised anymore. Furthermore, it has been found that low-temperature reactions give rise to accumulation of $\text {HO}_{2}$ HO 2 and $\mathrm {H}_{2}\mathrm {O}_{2}$ H 2 O 2 at the wall during flame quenching. Moreover, these low temperature reactions are responsible for non-zero heat release rate at the wall during flame-wall interaction. In order to perform an in-depth comparison between simple and detailed chemistry DNS results, a corresponding simulation has been carried out for the same turbulence parameters for a representative single-step Arrhenius type irreversible chemical mechanism. In the corresponding simple chemistry simulation, heat release rate vanishes once the flame reaches a threshold distance from the wall. The distributions of reaction progress variable c and non-dimensional temperature T are found to be identical to each other away from the wall for the simple chemistry simulation but this equality does not hold during head-on quenching. The inequality between c (defined based on $\text {CH}_{4}$ CH 4 mass fraction) and T holds both away from and close to the wall for the detailed chemistry simulation but it becomes particularly prominent in the near-wall region. The temporal evolutions of wall heat flux and wall Peclet number (i.e. normalised wall-normal distance of $T = 0.9$ T = 0.9 isosurface) for both simple and detailed chemistry laminar and turbulent cases have been found to be qualitatively similar. However, small differences have been observed in the numerical values of the maximum normalised wall heat flux magnitude $\left ({\Phi }_{\max } \right )_{\mathrm {L}}$ Φ max L and the minimum Peclet number $(Pe_{\min })_{\mathrm {L}}$ ( P e min ) L obtained from simple and detailed chemistry based laminar head-on quenching calculations. Detailed explanations have been provided for the observed differences in behaviours of $\left ({\Phi }_{\max }\right )_{\mathrm {L}}$ Φ max L and $(Pe_{\min })_{\mathrm {L}}$ ( P e min ) L . The usual Flame Surface Density (FSD) and scalar dissipation rate (SDR) based reaction rate closures do not adequately predict the mean reaction rate of reaction progress variable in the near-wall region for both simple and detailed chemistry simulations. It has been found that recently proposed FSD and SDR based reaction rate closures based on a-priori DNS analysis of simple chemistry data perform satisfactorily also for the detailed chemistry case both away from and close to the wall without any adjustment to the model parameters.

scholarly journals Comparison of Flame Propagation Statistics Based on Direct Numerical Simulation of Simple and Detailed Chemistry. Part 2: Influence of Choice of Reaction Progress Variable

Energies ◽  
2021 ◽  
Vol 14 (18) ◽  
pp. 5695
Author(s):  
Felix B. Keil ◽  
Marvin Amzehnhoff ◽  
Umair Ahmed ◽  
Nilanjan Chakraborty ◽  
Markus Klein
Keyword(s):  
Numerical Simulation ◽  
Direct Numerical Simulation ◽  
Flame Propagation ◽  
Flame Structure ◽  
Tangential Strain ◽  
Detailed Chemistry ◽  
Reaction Progress ◽  
Considerable Uncertainty ◽  
Progress Variable ◽  
Displacement Speed

Flame propagation statistics for turbulent, statistically planar premixed flames obtained from 3D Direct Numerical Simulations using both simple and detailed chemistry have been evaluated and compared to each other. To achieve this, a new database has been established encompassing five different conditions on the turbulent combustion regime diagram, using nearly identical numerical methods and the same initial and boundary conditions. The discussion includes interdependencies of displacement speed and its individual components as well as surface density function (i.e., magnitude of the reaction progress variable) with tangential strain rate and curvature. For the analysis of detailed chemistry Direct Numerical Simulation data, three different definitions of reaction progress variable, based on CH4,H2O and O2 mass fractions will be used. While the displacement speed statistics remain qualitatively and to a large extent quantitatively similar for simple chemistry and detailed chemistry, there are pronounced differences for its individual contributions which to a large extent depend on the definition of reaction progress variable as well as on the chosen isosurface level. It is concluded that, while detailed chemistry simulations provide more detailed information about the flame structure, the choice of the reaction progress variable definition and the choice of the resulting isosurface give rise to considerable uncertainty in the interpretation of displacement speed statistics, sometimes even showing opposing trends. Simple chemistry simulations are shown to provide (a) the global flame propagation statistics which are qualitatively similar to the corresponding results from detailed chemistry simulations, (b) remove the uncertainties with respect to the choice of reaction progress variable, and (c) are more straightforward to compare with theoretical analysis or model assumptions that are mostly based on simple chemistry assumptions.

scholarly journals Assessment of Extrapolation Relations of Displacement Speed for Detailed Chemistry Direct Numerical Simulation Database of Statistically Planar Turbulent Premixed Flames

2021 ◽  
Author(s):  
Nilanjan Chakraborty ◽  
Alexander Herbert ◽  
Umair Ahmed ◽  
Hong G. Im ◽  
Markus Klein
Keyword(s):  
Numerical Simulation ◽  
Direct Numerical Simulation ◽  
Premixed Flames ◽  
Turbulent Premixed Flames ◽  
Reaction Progress ◽  
Progress Variable ◽  
Stretch Rate ◽  
Non Linear ◽  
Displacement Speed ◽  
Curvature Dependence

AbstractA three-dimensional Direct Numerical Simulation (DNS) database of statistically planar $$H_{2} -$$ H 2 - air turbulent premixed flames with an equivalence ratio of 0.7 spanning a large range of Karlovitz number has been utilised to assess the performances of the extrapolation relations, which approximate the stretch rate and curvature dependences of density-weighted displacement speed $$S_{d}^{*}$$ S d ∗ . It has been found that the correlation between $$S_{d}^{*}$$ S d ∗ and curvature remains negative and a significantly non-linear interrelation between $$S_{d}^{*}$$ S d ∗ and stretch rate has been observed for all cases considered here. Thus, an extrapolation relation, which assumes a linear stretch rate dependence of density-weighted displacement speed has been found to be inadequate. However, an alternative extrapolation relation, which assumes a linear curvature dependence of $$S_{d}^{*}$$ S d ∗ but allows for a non-linear stretch rate dependence of $$S_{d}^{*}$$ S d ∗ , has been found to be more successful in capturing local behaviour of the density-weighted displacement speed. The extrapolation relations, which express $$S_{d}^{*}$$ S d ∗ as non-linear functions of either curvature or stretch rate, have been found to capture qualitatively the non-linear curvature and stretch rate dependences of $$S_{d}^{*}$$ S d ∗ more satisfactorily than the linear extrapolation relations. However, the improvement comes at the cost of additional tuning parameter. The Markstein lengths LM for all the extrapolation relations show dependence on the choice of reaction progress variable definition and for some extrapolation relations LM also varies with the value of reaction progress variable. The predictions of an extrapolation relation which involve solving a non-linear equation in terms of stretch rate have been found to be sensitive to the initial guess value, whereas a high order polynomial-based extrapolation relation may lead to overshoots and undershoots. Thus, a recently proposed extrapolation relation based on the analysis of simple chemistry DNS data, which explicitly accounts for the non-linear curvature dependence of the combined reaction and normal diffusion components of $$S_{d}^{*}$$ S d ∗ , has been shown to exhibit promising predictions of $$S_{d}^{*}$$ S d ∗ for all cases considered here.

Modeling of Turbulent Combustion of Lean Premixed Prevaporized Propane Using the CFI Combustion Model

2006 ◽  
Author(s):  
B. de Jager ◽  
J. B. W. Kok
Keyword(s):  
Gas Turbine ◽  
Source Term ◽  
Laminar Flame ◽  
Dimensional Space ◽  
Turbulent Flames ◽  
Combustion Model ◽  
Detailed Chemistry ◽  
Reaction Progress ◽  
One Dimensional ◽  
Progress Variable

In this paper combustion of propane under gas turbine conditions is investigated with a focus on the chemistry and chemical kinetics in turbulent flames. The work is aimed at efficient and accurate modeling of the chemistry of heavy hydrocarbons, ie. hydrocarbons with more than one carbon atom, as occurring in liquid fuels for gas turbine application. On the basis of one dimensional laminar flame simulations with detailed chemistry, weight factors are determined for optimal projection of species concentrations on one or several composed concentrations, using the Computational Singular Perturbation (CSP) method. This way the species concentration space of the detailed mechanism is projected on a one dimensional space spanned by the reaction progress variable for use in a turbulent simulation. In the projection process a thermochemical database is used to relate with the detailed chemistry of the laminar flame simulations. Transport equations are formulated in a RaNS code for the mean and variance of the reaction progress variable. The turbulent chemical reaction source term is calculated by presumed shape probability density function averaging of the laminar source term in the thermochemical database. The combined model is demonstrated and validated in a simulation of a turbulent premixed prevaporized swirling propane/air flame at atmospheric pressure. Experimental data are available for the temperature field, the velocity field and the unburnt hydrocarbon concentrations. The trends produced by CFI compare reasonable to the experiments.

scholarly journals Advances in Cryochemistry: Mechanisms, Reactions and Applications

Molecules ◽  
2021 ◽  
Vol 26 (3) ◽  
pp. 750
Author(s):  
Lu-Yan An ◽  
Zhen Dai ◽  
Bin Di ◽  
Li-Li Xu
Keyword(s):  
Low Temperature ◽  
Chemical Reactions ◽  
Common Sense ◽  
Reaction Rate ◽  
Concentration Effect ◽  
Biological Products ◽  
Freeze Concentration ◽  
New Strategy ◽  
The 1960S

It is counterintuitive that chemical reactions can be accelerated by freezing, but this amazing phenomenon was discovered as early as the 1960s. In frozen systems, the increase in reaction rate is caused by various mechanisms and the freeze concentration effect is the main reason for the observed acceleration. Some accelerated reactions have great application value in the chemistry synthesis and environmental fields; at the same time, certain reactions accelerated at low temperature during the storage of food, medicine, and biological products should cause concern. The study of reactions accelerated by freezing will overturn common sense and provide a new strategy for researchers in the chemistry field. In this review, we mainly introduce various mechanisms for accelerating reactions induced by freezing and summarize a variety of accelerated cryochemical reactions and their applications.

Hybrid nanofluid flow over a stretched cylinder with the impact of homogeneous–heterogeneous reactions and Cattaneo–Christov heat flux: Series solution and numerical simulation

Heat Transfer ◽  
2021 ◽  
Author(s):  
Anthonysamy John Christopher ◽  
Nanjundan Magesh ◽  
Ramanahalli Jayadevamurthy Punith Gowda ◽  
Rangaswamy Naveen Kumar ◽  
Ravikumar Shashikala Varun Kumar
Keyword(s):  
Numerical Simulation ◽  
Heat Flux ◽  
Series Solution ◽  
Heterogeneous Reactions ◽  
Hybrid Nanofluid ◽  
Nanofluid Flow ◽  
The Impact
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