Chemistry Coordinate Mapping Research Articles

Modelling of diesel spray flames under engine-like conditions using an accelerated Eulerian Stochastic Field method

This paper aims to simulate diesel spray flames across a wide range of engine-like conditions using the Eulerian Stochastic Field probability density function (ESF-PDF) model. The ESF model is coupled with the Chemistry Coordinate Mapping approach to expedite the calculation. A convergence study is carried out for a number of stochastic fields at five different conditions, covering both conventional diesel combustion and low-temperature combustion regimes. Ignition delay time, flame lift-off length as well as distributions of temperature and various combustion products are used to evaluate the performance of the model. The peak values of these properties generated using thirty-two stochastic fields are found to converge, with a maximum relative difference of 27% as compared to those from a greater number of stochastic fields. The ESF-PDF model with thirty-two stochastic fields performs reasonably well in reproducing the experimental flame development, ignition delay times and lift-off lengths. The ESF-PDF model also predicts a broader hydroxyl radical distribution which resembles the experimental observation, indicating that the turbulence–chemistry interaction is captured by the ESF-PDF model. The validated model is subsequently used to investigate the flame structures under different conditions. Analyses based on flame index and formaldehyde distribution suggest that a triple flame, which consists of a rich premixed flame, a diffusion flame and a lean premixed flame, is established in the earlier stage of the combustion. As the combustion progresses, the lean premixed flame weakens and diminishes with time. Eventually, only a double-flame structure, made up of the diffusion flame and the rich premixed flame, is observed. The analyses for various ambient temperatures show that the triple-flame structure remains for a longer period of time in cases with lower ambient temperatures. The present study shows that the ESF-PDF method is a valuable alternative to Lagrangian particle PDF methods.

Modelling of Methanol Combustion in a Direct Injection Compression Ignition Engine using an Accelerated Stochastic Fields Method

Methanol combustion in a direct injection compression ignition (DICI) engine is studied using experiments and a novel approach based on Eulerian stochastic fields (ESF) method accelerated by the chemistry coordinate mapping (CCM) technique. This method is capable of handling all modes of combustion from auto-ignition to premixed flames and non-premixed flames in a mixture where they can potentially co-exist. Two operating conditions, namely, a HCCI and a partially premixed charged (PPC) operating modes are studied. It is shown that even in the PPC case, where the start of injection is near the top dead center (TDC), the start of ignition is well after the end of injection. As a result, combustion of methanol under both the HCCI and the PPC conditions involve strong auto-ignition contribution. In the PPC case, however, there are strong evidences of the presence of fuel-lean premixed flames in stratified mixtures. It is conformed the turbulence-chemistry interaction in the PPC case does have significant effects on the prediction of the onset of ignition, as well as on the progress of combustion to the later stages.

Large-eddy simulation of methanol pool fires using an accelerated stochastic fields method

Large-eddy simulation with transported probability density function (t-PDF) method for modelling pool fires is presented. The PDF method that is used here is based on the Eulerian stochastic fields method (SF), and is accelerated with chemistry coordinate mapping (CCM) technique. SF-CCM for large-eddy simulation is formulated and applied to simulate methanol pool fires with various pool sizes for the first time. The model includes finite rate chemistry effects with detailed chemistry of the methanol combustion. The simulation results agree well with experiments in terms of the averaged flame height and the maximum ceiling temperature. More important is the capability of the current approach in reproducing the dynamic characteristics of the fire plume. Especially, the intermittent behaviour of pool fires and its response to the effects of the pool size are predicted, accurately. The key factor to success is the capability of the method in handling multiple modes of combustion in both premixed and non-premixed mixtures. It is shown that a pool fire involves the local and global extinction which is mainly due to the large entrainment of the fresh and cold ambient air to the base of fire plume. It is shown that the quenching and re-ignition are key processes in the understanding the dynamic behaviour of pool fires.

Effects of fuel cetane number on the structure of diesel spray combustion: An accelerated Eulerian stochastic fields method

An Eulerian stochastic fields (ESF) method accelerated with the chemistry coordinate mapping (CCM) approach for modelling spray combustion is formulated, and applied to model diesel combustion in a constant volume vessel. In ESF-CCM, the thermodynamic states of the discretised stochastic fields are mapped into a low-dimensional phase space. Integration of the chemical stiff ODEs is performed in the phase space and the results are mapped back to the physical domain. After validating the ESF-CCM, the method is used to investigate the effects of fuel cetane number on the structure of diesel spray combustion. It is shown that, depending of the fuel cetane number, liftoff length is varied, which can lead to a change in combustion mode from classical diesel spray combustion to fuel-lean premixed burned combustion. Spray combustion with a shorter liftoff length exhibits the characteristics of the classical conceptual diesel combustion model proposed by Dec in 1997 (http://dx.doi.org/10.4271/970873), whereas in a case with a lower cetane number the liftoff length is much larger and the spray combustion probably occurs in a fuel-lean-premixed mode of combustion. Nevertheless, the transport budget at the liftoff location shows that stabilisation at all cetane numbers is governed primarily by the auto-ignition process.

Evaluation and optimisation of phenomenological multi-step soot model for spray combustion under diesel engine-like operating conditions

In this work, a two-dimensional computational fluid dynamics study is reported of an n-heptane combustion event and the associated soot formation process in a constant volume combustion chamber. The key interest here is to evaluate the sensitivity of the chemical kinetics and submodels of a semi-empirical soot model in predicting the associated events. Numerical computation is performed using an open-source code and a chemistry coordinate mapping approach is used to expedite the calculation. A library consisting of various phenomenological multi-step soot models is constructed and integrated with the spray combustion solver. Prior to the soot modelling, combustion simulations are carried out. Numerical results show that the ignition delay times and lift-off lengths exhibit good agreement with the experimental measurements across a wide range of operating conditions, apart from those in the cases with ambient temperature lower than 850 K. The variation of the soot precursor production with respect to the change of ambient oxygen levels qualitatively agrees with that of the conceptual models when the skeletal n-heptane mechanism is integrated with a reduced pyrene chemistry. Subsequently, a comprehensive sensitivity analysis is carried out to appraise the existing soot formation and oxidation submodels. It is revealed that the soot formation is captured when the surface growth rate is calculated using a square root function of the soot specific surface area and when a pressure-dependent model constant is considered. An optimised soot model is then proposed based on the knowledge gained through this exercise. With the implementation of optimised model, the simulated soot onset and transport phenomena before reaching quasi-steady state agree reasonably well with the experimental observation. Also, variation of spatial soot distribution and soot mass produced at oxygen molar fractions ranging from 10.0 to 21.0% for both low and high density conditions are reproduced.

Stabilization and liftoff length of a non-premixed methane/air jet flame discharging into a high-temperature environment: An accelerated transported PDF method

A particle-based transported probability density function (PDF) method with a novel chemistry acceleration technique is developed in this work. The technique is based on the chemistry coordinate mapping (CCM) approach that was proposed in our previous works for accelerating direct numerical simulations (DNS) of partially premixed combustion. The method is first validated using Sandia flames D and F. It is shown that PDF-CCM results converge toward those obtained without CCM as phase-space resolution increases. PDF-CCM is then applied to simulate methane/air lifted jet flames in vitiated coflow reported in experiments by Cabra et al. (2005). It is shown that combustion is initiated in the form of auto-ignition in very fuel-lean gases where the gas velocity is low (the residence time is long) and the gas temperature is high (the ignition delay time is short). The ignition delay of the mixture below the liftoff position scales well with the liftoff height at different coflow temperature conditions. The combustion process above the liftoff height can develop into different modes depending on the coflow temperature. For high-temperature coflow, a premixed-burned combustion is formed above the liftoff height, which involves fuel-lean to fuel-rich burning modes; a triple-flame structure eventually is formed a few nozzle diameters above the liftoff position. For low-temperature coflow, the ignition delay and the liftoff height are sufficiently large to allow premixing between fuel and oxidizer before the onset of high-temperature combustion; in this case, a lean-to-stoichiometric premixed burn combustion is established downstream of the liftoff height, and no obvious triple-flame structure is formed at this condition.

Large Eddy Simulation of Air Entrainment and Mixing in Reacting and Non-Reacting Diesel Sprays

Large eddy simulation is performed to investigate air entrainment and mixing in diesel sprays with and without combustion. The Spray A case of the Engine Combustion Network (ECN) is considered in the study, in which liquid n-Dodecane is injected at 1500 bar through a nozzle of 90 μm into a constant volume vessel with an ambient density of 22.8 kg/m3 and an ambient temperature of 900 K. Primary and secondary breakup processes of the liquid fuel are taken into account. The gas and liquid phases are modeled using Eulerian/Lagrangian coupling approach. Detailed chemical kinetics for n-Dodecane is employed to simulate the ignition process and the lifted flames. A chemistry coordinate mapping approach is used for speeding up the calculations. The effect of low temperature ignition (cool flame) on the evaporation process and on the liquid penetration length is analyzed. The effect of combustion heat release from the lifted flames on the vapor spreading in the radial direction and on the vapor transport in the streamwise direction (vapor penetration) is investigated.

Multidimensional chemistry coordinate mapping approach for combustion modelling with finite-rate chemistry

A multidimensional chemistry coordinate mapping (CCM) approach is presented for efficient integration of chemical kinetics in numerical simulations of turbulent reactive flows. In CCM the flow transport is integrated in the computational cells in physical space, whereas the integration chemical reactions are carried out in a phase space made up of a few principal variables. Each cell in the phase space corresponds to several computational cells in the physical space, resulting in a speedup of the numerical integration. In reactive flows with small hydrocarbon fuels two principal variables have been shown to be satisfactory to construct the phase space. The two principal variables are the temperature (T) and the specific element mass ratio of the H atom (J H). A third principal variable, σ=∇J H·∇J H, which is related to the dissipation rate of J H, is required to construct the phase space for combustion processes with an initially non-premixed mixture. For complex higher hydrocarbon fuels, e.g. n-heptane, care has to be taken in selecting the phase space in order to model the low-temperature chemistry and ignition process. In this article, a multidimensional CCM algorithm is described for a systematic selection of the principal variables. The method is evaluated by simulating a laminar partially remixed pre-vaporised n-heptane jet ignition process. The CCM approach is then extended to simulate n-heptane spray combustion by coupling the CCM and Reynolds averaged Navier–Stokes (RANS) code. It is shown that the computational time for the integration of chemical reactions can be reduced to only 3–7%, while the result from the CCM method is identical to that of direct integration of the chemistry in the computational cells.

Development of Chemistry Coordinate Mapping Approach for Turbulent Partially Premixed Combustion

Direct numerical simulation (DNS) coupling with chemistry coordinate mapping (CCM) is presented to simulate flame propagation and auto-ignition in a partially premixed syngas/air mixture. In the CCM approach, the physical domain is mapped into a low dimensional phase space with a few thermodynamic variables as the independent variables. The integration of the chemical reaction rates and heat release rate are done on the grid in the phase space. Previously we showed that for premixed mixtures, two variables temperature and specific element mass fraction of H atom, can be sufficient to construct the phase space for a satisfactory mapping. However, for partially premixed combustion mode, a third phase space variable is required to map the physical cell into the phase space. It is shown that scalar dissipation rate of the element mass ratio of H atom can be used as the third dimension of the phase space. An investigation is carried out on the behavior of CCM and the choice over the element on which the local element mass ratio should be based. Mapping error in the CCM is investigated. It is shown that if the element mass ratio is based on the element involved in the most diffusive molecules, the error of the mapping can approach zero when the grid in the phase space is refined. To validate the CCM approach the results of DNS coupled with CCM (DNS-CCM) are compared with full DNS that integrates the chemical reaction rates and heat release rate directly in physical space. Good agreement between the results from DNS and DNS-CCM is obtained while the computational time is reduced at least by 70 %.