Experimental validation and analysis of seven different chemical kinetic mechanisms for n-dodecane using a Rapid Compression-Expansion Machine

Desantes, J.M.; López, J. Javier; García-Oliver, José M; Pintor, Dario Lopez

doi:10.1016/j.combustflame.2017.04.004

Cited by 26 publications

(9 citation statements)

References 39 publications

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“…The early ignition prediction by the Yao mechanism has been attributed to increased accumulation of HO2 which is a key species in tracking first stage ignition [8]. It was found by [9] that reactions producing HCO which is a key species in producing HO2 were enhanced in the Yao mechanism leading to early ignition delay predictions. Additionally, predictions of the high temperature ignition stage which is promoted by the species H2O2 are also early for the Yao mechanism, as reactions relevant to the production of…”

Section: Flamelet Solutions Studymentioning

confidence: 99%

A Study on Kinetic Mechanisms of Diesel Fuel Surrogate n-Dodecane for the Simulation of Combustion Recession

Fang¹,

Ismail²,

Davy³

2019

SAE Technical Paper Series

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Combustion recession, an end of injection (EOI) diesel spray phenomenon, has been found to be a robust correlation parameter for UHC in diesel LTC strategies. Previous studies have shown that the likelihood of capturing combustion recession in numerical simulations is highly dependent on the details of the low-temperature chemistry reaction mechanisms employed. This study aims to further the understanding of the effects of different chemical mechanisms in the prediction of a reactive diesel spray and its EOI process: combustion recession. Studies were performed under the Engine Combustion Network's (ECN) "Spray A" conditions using the Reynolds-Averaged Navier-Stokes simulation (RANS) and the Flamelet Generated Manifold (FGM) combustion model with four different chemical mechanisms for n-dodecane that are commonly used in the engine simulation communitiesincluding recently developed reduced chemistry mechanisms. The flamelet database for each of the chemical mechanism is generated using two methods: 0D homogeneous reactor (HR) ignition flamelets and 1D igniting counterflow diffusion (ICDF) flamelets. The effect of different tabulation approaches is investigated first following by the discussion of the impact of chemical mechanisms on the prediction of combustion recession. Further discussions include an evaluation of the performance of chemical mechanisms in predicting the most relevant reacting spray characteristics compared to the ECN experimental database: ignition delay time (IDT), flame lift-off length (LOL) and flame reactive region. Results show that the choice of both tabulation method and chemical mechanism play a significant role in initial flame stabilization and end of injection (EOI) transient processes. In general, both tabulation techniques were able to qualitatively capture the flame characteristics before EOI, however ICDF tabulation is better suited for the FGM approach in order to capture combustion recession. Furthermore, the chemical mechanisms studied indicate that mechanisms with stronger low temperature chemistry predictions are more likely to promote combustion recession under an FGM framework.

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Section: Flamelet Solutions Studymentioning

confidence: 99%

A Study on Kinetic Mechanisms of Diesel Fuel Surrogate n-Dodecane for the Simulation of Combustion Recession

Fang¹,

Ismail²,

Davy³

2019

SAE Technical Paper Series

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“…Concerning about previous kinetic work of the specific components of the surrogate, almost no kinetic study on TMCH oxidation was reported, in contrast to n-dodecane and NPB, with many studies available. In the last years, n-dodecane pyrolysis and oxidation was studied in detail [21][22][23][24][25][26][27] with providing also information on a kinetic model; furthermore, a few theoretical studies [28][29][30][31] were also published. At the same time, NPB was widely investigated in low pressure flame [32], auto-ignition [33][34][35], pyrolysis [36], and oxidation [37,38] experiments.…”

Section: Introductionmentioning

confidence: 99%

Combustion study of a surrogate jet fuel

Liu

Richter

Naumann

et al. 2019

Combustion and Flame

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The oxidation of a three-component surrogate jet fuel (consisting of n-dodecane 66.2%, n-propylbenzene 15.8% and 1,3,5-trimethylcyclohexane 18.0%, in mol) was studied experimentally and numerically within a wide range of temperature, fuel equivalence ratio, and pressure. Three different experimental setups were exploited, here a jet stirred reactor (JSR), a shock tube, and a laminar burner referring to measured data of species profiles (φ = 2.0, T = 575-1100 K, p = 1 bar), ignition delay times (φ = 1.0, p = 16 atm, T = 700-1500 K), and burning velocities (T= 473 K, p = 1atm, φ = 0.6-2.0). Based on the experimental measurements, an updated detailed chemical-kinetic mechanism involving 401 species and 2838 reactions was developed, for a more detailed understanding of the oxidation and combustion of the surrogate fuel. In addition, quantum chemical methods have been applied for the determination of important initiation reactions by using the Gaussian and ChemRate software. In general, the predictions obtained with the mechanism developed in this work show a reasonable, often good agreement with respect to the measured mol fraction profiles (JSR), ignition delay time data (shock tube), and burning velocities data (flame). A negative temperature coefficient (NTC) behavior was observed in the JSR and shock tube experiments, due to the long-chain alkanes, here n-dodecane. The NTC effect was successfully predicted by the reaction model, with the predictions matching the measurements well. From the JSR experiments, 1-octene, 2-propenylbenzene, and propene were detected by GC and GC-MS as major intermediates within the oxidation of the surrogate. According to rate-of-production analysis

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“…poor low-temperature chemistry description. [105] and Frassoldati et al [106] have performed well against experimental data obtained from RCM [99] and Spray A measurements [107,108].…”

Section: Chemical Mechanisms For N-dodecanementioning

confidence: 85%

“…As stated by Desantes et al [99], most n-dodecane mechanisms have an acceptable performance for engine simulations in terms of engine efficiency and fuel consumption but deviations from IDT experiments seem to be too high to accurately predict pollutant emissions. In particular, their capability to capture low-temperature chemistry is subject to even higher uncertainties compared to high-temperature ignition [99][100][101].…”

Section: Chemical Mechanisms For N-dodecanementioning

confidence: 93%

“…There are multiple chemical mechanisms describing the low-and high-temperature decomposition/oxidization chemistry of n-dodecane but these mechanisms are still under continuous development and their relative performance may vary considerably depending on equivalence ratio and temperature [99]. As stated by Desantes et al [99], most n-dodecane mechanisms have an acceptable performance for engine simulations in terms of engine efficiency and fuel consumption but deviations from IDT experiments seem to be too high to accurately predict pollutant emissions. In particular, their capability to capture low-temperature chemistry is subject to even higher uncertainties compared to high-temperature ignition [99][100][101].…”

Section: Chemical Mechanisms For N-dodecanementioning

confidence: 99%

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Comparative study on chemical kinetic schemes for dual-fuel combustion of n-dodecane/methane blends

Masouleh

Wehrfritz

Kaario

et al. 2017

Fuel

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Experimental validation and analysis of seven different chemical kinetic mechanisms for n-dodecane using a Rapid Compression-Expansion Machine

Cited by 26 publications

References 39 publications

A Study on Kinetic Mechanisms of Diesel Fuel Surrogate n-Dodecane for the Simulation of Combustion Recession

A Study on Kinetic Mechanisms of Diesel Fuel Surrogate n-Dodecane for the Simulation of Combustion Recession

Combustion study of a surrogate jet fuel

Comparative study on chemical kinetic schemes for dual-fuel combustion of n-dodecane/methane blends

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