An experimental and kinetic modeling study of  n -hexane oxidation

Zhang, Kuiwen; Banyon, Colin; Togbé, Casimir; Dagaut, Philippe; Bugler, John; Curran, Henry J.

doi:10.1016/j.combustflame.2015.08.001

Cited by 126 publications

(106 citation statements)

References 59 publications

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“…5 and Zhang et al 6 modified the activation energy to values which are closer to the one calculated by Jalan et al 45 of 43 kcal/mol. In this study, the updated activation energy value of 42.3 kcal/mol from Zhang et al 6 was adopted for this reaction class, as well as other O-OH scission (e.g. hydroperoxide cyclic ethers, olefinichydroperoxide, etc.…”

Section: Update 9: Ketohydroperoxide Decompositionmentioning

confidence: 99%

“…Bugler et al 5 and Zhang et al 6 for the pentane isomers and n-hexane, respectively. Bugler et al 5 also compared rate constants from different studies and provided a recommended set of rate coefficients with uncertainty bounds.…”

Section: Figure 7 Schematic Of Low Temperature Pathways Of Hydrocarbmentioning

confidence: 99%

“…In their work, they investigated the effect of implementing thermodynamic and reaction rate updates [10][11][12][13][14][15] , as well as the addition of alternative OOQOOH isomerization pathways, on the combustion properties of pentane isomers. Finally, n-hexane sub-mechanism in Curran et al's 8 heptane model was updated by Zhang et al 6 . Reaction rate coefficients were updated and missing pathways were included.…”

Section: Introductionmentioning

confidence: 99%

“…The kinetic models for C 5 , C 6 and C 7 alkanes have been recently updated [5][6][7] . Silke et al 7 updated the n-heptane model originally developed by Curran et al 8 .…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Modeling Ignition of a Heptane Isomer: Improved Thermodynamics, Reaction Pathways, Kinetics, and Rate Rule Optimizations for 2-Methylhexane

et al. 2016

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Accurate chemical kinetic combustion models of lightly branched alkanes (e.g., 2-methylalkanes) are important to investigate the combustion behavior of real fuels. Improving the fidelity of existing kinetic models is a necessity, as new experiments and advanced theories show inaccuracies in certain portions of the models. This study focuses on updating thermodynamic data and the kinetic reaction mechanism for a gasoline surrogate component, 2-methylhexane, 2 based on recently published thermodynamic group values and rate rules derived from quantum calculations and experiments. Alternative pathways for the isomerization of peroxyalkylhydroperoxide (OOQOOH) radicals are also investigated. The effects of these updates are compared against new high-pressure shock tube and rapid compression machine ignition delay measurements. It is shown that rate constant modifications are required to improve agreement between kinetic modeling simulations and experimental data. We further demonstrate the ability to optimize the kinetic model using both manual and automated techniques for rate parameter tunings to improve agreement with the measured ignition delay time data. Finally, additional low temperature chain branching reaction pathways are shown to improve the model's performance.The present approach to model development provides better performance across extended operating conditions while also strengthening the fundamental basis of the model.

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Section: Update 9: Ketohydroperoxide Decompositionmentioning

confidence: 99%

Section: Figure 7 Schematic Of Low Temperature Pathways Of Hydrocarbmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…The kinetic models for C 5 , C 6 and C 7 alkanes have been recently updated [5][6][7] . Silke et al 7 updated the n-heptane model originally developed by Curran et al 8 .…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Modeling Ignition of a Heptane Isomer: Improved Thermodynamics, Reaction Pathways, Kinetics, and Rate Rule Optimizations for 2-Methylhexane

et al. 2016

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“…In order to investigate the reasons for the change in ignition timing when the fuel was reacted with ozone prior to injection into the engine, the engine experiments were simulated using a single-zone homogeneous reactor model and the chemical kinetic mechanism developed by Zhang et al [14]. The modelling was implemented in the Cantera 2.2.0 software tools.…”

Section: Chemical Kinetic Modellingmentioning

confidence: 99%

1-hexene autoignition control by prior reaction with ozone

Schönborn

Hellier

Ladommatos

et al. 2016

Fuel Processing Technology

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The autoignition timing of 1-hexene was controlled in a Homogeneous Charge Compression Ignition (HCCI) engine by reacting the fuel with ozone-containing air prior to its combustion. The experiments were conducted in a single cylinder research engine instrumented with a cylinder pressure sensor. The fuel was chemically characterised using Nuclear Magnetic Resonance (NMR) spectroscopy before and after its reaction with ozone. The NMR analyses showed that this preliminary reaction produced several oxygenated products within the fuel, and was likely to have resulted in the formation of ozonide molecules having a peroxidic structure with several oxygen molecules in series. To understand how this would affect the ignition reactions, the ignition process was modelled numerically using a single-zone chemical kinetic reactor model. The modelling suggested that peroxide molecules decomposed during the compression of the reactants in the engine and advanced ignition timing by promoting early decomposition of the fuel through the formation of radicals.

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The effect of base chemistry choice in a generated n‐hexane oxidation model using an automated mechanism generator

Hilbig

Malliotakis

Seidel³

et al. 2019

Int J of Chemical Kinetics

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The present study describes the utilization of a reaction mechanism generator for the development of chemical kinetic models. The aim of the investigation is twofold. The in‐house developed mechanism generator is updated with reaction classes reported in the literature, and the effect of the lower hydrocarbon chemistry, that is, base chemistry, on the generation process is assessed. For this purpose, the algorithm is implemented on two different base chemistry mechanisms, that have previously been validated against a different range of hydrocarbons, that is, the mechanisms of the groups coauthoring the study. n‐Hexane has been used as a modeling target due to its important role in combustion studies as a surrogate for engine and aviation applications. The steps of the generation process are given in detail as this is the first time the current algorithm is utilized. The two generated mechanisms are compared against speciation data, ignition delay times, and flame velocities from the literature. The overall agreement of the generated mechanisms is satisfying; discrepancies exist in the negative temperature coefficient regime. Reaction path analysis and sensitivity analysis were performed, revealing the reactions that cause the different mechanism performance. Among others, the study reveals that the generated schemes pose a fast and adequate alternative to literature mechanisms; it is however evident that the latter may include more detailed reaction paths and are therefore superior in terms of validation.

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An experimental and kinetic modeling study of n -hexane oxidation

Cited by 126 publications

References 59 publications

Modeling Ignition of a Heptane Isomer: Improved Thermodynamics, Reaction Pathways, Kinetics, and Rate Rule Optimizations for 2-Methylhexane

Modeling Ignition of a Heptane Isomer: Improved Thermodynamics, Reaction Pathways, Kinetics, and Rate Rule Optimizations for 2-Methylhexane

1-hexene autoignition control by prior reaction with ozone

The effect of base chemistry choice in a generated n‐hexane oxidation model using an automated mechanism generator

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