Detailed kinetic modeling of the combustion of the four butanol isomers in premixed low-pressure flames

Frassoldati, Alessio; Graña, Roberto Barberena; Faravelli, Tiziano; Ranzi, E.; Oßwald, Patrick; Kohse‐Höinghaus, Katharina

doi:10.1016/j.combustflame.2012.03.002

Cited by 104 publications

(85 citation statements)

References 38 publications

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“…Other recent mechanisms, such as the mechanism from Frassoldati et al, 33 do not include low temperature chemistry and are therefore unable to reproduce the low-temperature ignition delays measured in this study. The study by Sarathy et al 18 validated their model for a wide set of the existing experimental data.…”

Section: Simulation Resultscontrasting

confidence: 46%

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Comparative Autoignition Trends in Butanol Isomers at Elevated Pressure

Weber

Sung

2013

Energy Fuels

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Autoignition experiments of stoichiometric mixtures of s-, t-, and i-butanol in air have been performed using a heated rapid compression machine (RCM). At compressed pressures of 15 and 30 bar and for compressed temperatures in the range of 715−910 K, no evidence of a negative temperature coefficient region in terms of ignition delay response is found. The present experimental results are also compared with previously reported RCM data of n-butanol in air. The order of reactivity of the butanols is n-butanol>s-butanol≈i-butanol>t-butanol at the lower pressure, but changes to n-butanol>t-butanol>s-butanol>i-butanol at higher pressure. In addition, t-butanol shows pre-ignition heat release behavior, which is especially evident at higher pressures.To help identify the controlling chemistry leading to this pre-ignition heat release, offstoichiometric experiments are further performed at 30 bar compressed pressure, for t-butanol at = 0.5 and = 2.0 in air. For these experiments, higher fuel loading (i.e. = 2.0) causes greater pre-ignition heat release (as indicated by greater pressure rise) than the stoichiometric or = 0.5 cases. Comparison of the experimental ignition delays with the simulated results using two literature kinetic mechanisms shows generally good agreement, and one mechanism is further used to explore and compare the fuel decomposition pathways of the butanol isomers. Using this mechanism, the importance of peroxy chemistry in the autoignition of the butanol isomers is highlighted and discussed.

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Section: Simulation Resultscontrasting

confidence: 46%

“…However, this mechanism has only been validated for flame studies; indeed, an updated version of this model (by Frassoldati et al 33 ) is unable to predict the low-temperature ignition delays measured in this study and hence is not considered for analysis.…”

Section: Discussionmentioning

confidence: 98%

Comparative Autoignition Trends in Butanol Isomers at Elevated Pressure

Weber

Sung

2013

Energy Fuels

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“…This counterflow flame model includes the GAS-PHASE KI-NETICS subroutine library and TRANSPORT subroutine package. The OPPDIF simulations were performed by adopting the Primary Reference Fuels + PAH + Alcohols + Ethers mechanism (Version POLIMI_PRF_PAH_ALCOHOLS_ETHERS_HT_1412, December 2014) of the Chemical Reaction Engineering and Chemical Kinetics (CRECK) Modeling Group [68][69][70][71] . This mechanism was employed in the current study because it can predict the formation of soot precursors up to the four-ring aromatics for butane and butanol isomers.…”

Section: Computational Specificationsmentioning

confidence: 99%

PAH formation in counterflow non-premixed flames of butane and butanol isomers

Singh

Sung

2016

Combustion and Flame

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Butane and butanol isomers Polycyclic aromatic hydrocarbon (PAH) Soot formation PAH-planar laser-induced fluorescence (PAH-PLIF) Laser-Induced incandescence (LII) Light extinction a b s t r a c t Using the planar laser-induced fluorescence (PLIF) technique in a counterflow non-premixed flame configuration, the formation of the polycyclic aromatic hydrocarbons (PAHs) for the butane isomers and the butanol isomers was investigated. For these C 4 fuels, the PAHs of various aromatic ring size groups (2, 3, 4, and larger aromatic rings) have been characterized and compared in non-premixed combustion configuration. In particular, the formation and growth of the PAHs of different aromatic ring sizes in these counterflow flames was examined by tracking the PAH-PLIF signals at various detection wavelengths. The fuel structure effects on the PAH formation and growth processes were also analyzed by comparing the PAH growth pathways for these C 4 fuels. Furthermore, PAH-PLIF experiments were conducted, by blending each of the branched-chain isomers with the baseline straight-chain isomer, in order to study the synergistic effects, as well as identify the relative importance of the H-abstraction-C 2 H 2 -addition (HACA) mechanism and the propargyl (C 3 H 3 ) recombination/addition pathways in the PAH formation and growth processes. A chemical kinetic model available in the literature that includes both the fuel oxidation and the PAH chemistry was also used to simulate and compare the PAH species up to A 4 rings. At the incipient stage of the PAH formation, the simulated results exhibited similar behavior to the experimental observations. The PAH formation pathways considered in the chemical kinetic model were further analyzed. In addition to propargyl, the present results demonstrated the important role of acetylene in the PAH formation and growth processes.

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“…Fundamental studies on the oxidation of alcohols identified the presence of aldehydes as intermediate products derived from radical as well as molecular dehydrogenation reactions [15][16][17][18][19][20][21][22][23][24][25][26][27][28].…”

Section: Introductionmentioning

confidence: 99%