Multichannel decomposition and isomerization of octyl radicals

Tsang, Wing; McGivern, W. Sean; Manion, Jeffrey A.

doi:10.1016/j.proci.2008.05.048

Cited by 52 publications

(98 citation statements)

References 16 publications

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“…b-scissions by C-H bond breaking were not modified. As specified in our previous work dealing with methyl heptanoate oxidation [14], rate constants for H-transfer through 5-, 6-and 7-mem- [30] for octyl radicals. Moreover, the activation energy of the H-transfer when carbon "M" is involved has been increased by 5 kcal mol À1 because of the presence of the acyloxy group in the cycle of the transition state.…”

Section: Modelingmentioning

confidence: 99%

Experimental and kinetic modeling of methyl octanoate oxidation in an opposed-flow diffusion flame and a jet-stirred reactor

Dayma

Sarathy

Togbé

et al. 2011

Proceedings of the Combustion Institute

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Section: Modelingmentioning

confidence: 99%

Experimental and kinetic modeling of methyl octanoate oxidation in an opposed-flow diffusion flame and a jet-stirred reactor

Dayma

Sarathy

Togbé

et al. 2011

Proceedings of the Combustion Institute

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“…Although reactions involving 1 -7 H-transfer were not detected in experiments performed by Tsang et al [8], reports in the literature indicate that this reaction family should not be neglected in combustion systems [14]. In this study, in an attempt to provide a complete picture of the relative importance of the particular classes of intramolecular hydrogen migrations, the 1,7-H shift in the alkyl radical reaction class is also considered.…”

Section: 7-h Migrationmentioning

confidence: 92%

“…In this study, the octyl radical was selected as an example. Such a selection is prompted by both the importance of octane, which is one of the most important constituents of gasoline and a reference component in liquid fuel surrogates; as well as the availability of the experimental data [8] with which to compare the RC-TST results. As shown in [19,21,22], for investigated reaction families, hindered rotations (HR) factors are, due to mutual error cancelation, close or equal to unity.…”

Section: Branching Ratiosmentioning

confidence: 99%

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First-principles kinetics of n-octyl radicals

Ratkiewicz

2013

Progress in Reaction Kinetics and Mechanism

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Kinetics of the isomerisation and unimolecular degradation of n-octyl radicals have been studied with the reaction class transition state theory (RC-TST) method. To explore the kinetics of the 1,7-H migration reactions family, the accurate high-pressure limits of the rate constants for the reference reaction of this class (1-heptyl → 1-heptyl) have been calculated. Finally, both the achievements reported in this paper and previous developments are employed to obtain theoretical branching ratios of intramolecular H-transfers and unimolecular degradations of all possible n-octyl radicals; the results are in satisfactory agreement when compared to experiment. The application of the rates obtained to the simulation of a simple reactor is also reported.

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“…ethylene. 1,2 Furthermore, if the liquid phase hydrocarbon fuels are to be used for cooling critical components of hypersonic vehicles (e.g. leading edges, combustor walls, etc.…”

Section: Introductionmentioning

confidence: 99%

Chemical Kinetic Model Reduction and Efficient Implementation Strategies for Hypersonic Propulsion Applications

Esposito

Rahimi

Chelliah

et al. 2012

50th AIAA Aerospace Sciences Meeting Including the New Horizons Forum and Aerospace Exposition

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For hypersonic propulsion conditions of interest, several mechanism reduction strategies have been developed by taking advantage of broad range of chemical time scales under high temperature conditions. The reduction methodologies include application of (i) principal component analysis based on sensitivity of ignition, flame propagation, extinction limits and partially-stirred reactor simulations to extract skeletal reaction models, (ii) quasisteady state approximation to obtain reduced reaction models, and (iii) rate-controlled constraint-equilibrium dimension reduction method to represent the chemistry using a reduced set of represented species. In addition, implementation of the in-situ adaptive tabulation approach to partially-stirred reactor simulations has been demonstrated for a set of selected mixing conditions relevant for turbulent reacting flows. In this paper, the above model reduction approaches have been applied to a newly optimized ethylene-air detailed kinetic model.

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Multichannel decomposition and isomerization of octyl radicals

Cited by 52 publications

References 16 publications

Experimental and kinetic modeling of methyl octanoate oxidation in an opposed-flow diffusion flame and a jet-stirred reactor

Experimental and kinetic modeling of methyl octanoate oxidation in an opposed-flow diffusion flame and a jet-stirred reactor

First-principles kinetics of n-octyl radicals

Chemical Kinetic Model Reduction and Efficient Implementation Strategies for Hypersonic Propulsion Applications

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