A flow reactor study of neopentane oxidation at 8 atmospheres: experiments and modeling

Wang, Haihui; Miller, David L.; Cernansky, Nicholas P.; Curran, Henry J.; Pitz, William J.; Westbrook, Charles K.

doi:10.1016/s0010-2180(99)00014-0

Cited by 74 publications

(71 citation statements)

References 19 publications

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“…The mechanism was built in a stepwise fashion, starting with small hydrocarbons and progressing to larger ones. Much of this work has been documented previously [31][32][33][34], and has been enhanced by our experience in simulating propane [35], neopentane [36,37], the pentane isomers [38], the hexane isomers [39,40], n-heptane [41], and primary reference fuel blends [28,40].…”

Section: Model Formulationmentioning

confidence: 99%

“…A recent survey and critical analysis of these simplified approaches by Griffiths [60] has summarised the strengths and limitations of these models. However, our recent studies in detailed kinetic modeling of hydrocarbon oxidation [33,37,39,41] have made it possible to address a wide variety of issues related to ignition, and have led to improved descriptions of ignition in internal combustion engines and engine knock.…”

Section: Low Temperature Mechanismmentioning

confidence: 99%

“…In a previous neopentane oxidation study [37] a rate expression of 1.99 ϫ 10 17 T Ϫ2.10 cm 3 mol Ϫ1 s Ϫ1 measured by Xi et al [64] was employed for neopentyl radical addition to molecular oxygen. Furthermore, Tsang [50], in his isobutane review recommended a rate expression of 1.63 ϫ 10 19 T Ϫ2.70 cm 3 mol Ϫ1 s Ϫ1 for the addition of isobutyl radicals to molecular oxygen.…”

Section: Reaction Type 10: ṙ ؉ O 2 Additionmentioning

confidence: 99%

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A comprehensive modeling study of iso-octane oxidation

Curran

2002

Combustion and Flame

1,210

719

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A detailed chemical kinetic mechanism has been developed and used to study the oxidation of iso-octane in a jet-stirred reactor, flow reactors, shock tubes and in a motored engine. Over the series of experiments investigated, the initial pressure ranged from 1 to 45 atm, the temperature from 550 K to 1700 K, the equivalence ratio from 0.3 to 1.5, with nitrogen-argon dilution from 70% to 99%. This range of physical conditions, together with the measurements of ignition delay time and concentrations, provide a broad-ranging test of the chemical kinetic mechanism. This mechanism was based on our previous modeling of alkane combustion and, in particular, on our study of the oxidation of n-heptane. Experimental results of ignition behind reflected shock waves were used to develop and validate the predictive capability of the reaction mechanism at both low and high temperatures. Moreover, species' concentrations from flow reactors and a jet-stirred reactor were used to help complement and refine the low and intermediate temperature portions of the reaction mechanism, leading to good predictions of intermediate products in most cases. In addition, a sensitivity analysis was performed for each of the combustion environments in an attempt to identify the most important reactions under the relevant conditions of study.

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Section: Model Formulationmentioning

confidence: 99%

Section: Low Temperature Mechanismmentioning

confidence: 99%

Section: Reaction Type 10: ṙ ؉ O 2 Additionmentioning

confidence: 99%

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A comprehensive modeling study of iso-octane oxidation

Curran

2002

Combustion and Flame

1,210

719

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“…There have been recent modeling studies of n-pentane [4,12,20], neopentane (2,2-dimethyl propane) [20][21][22], and isopentane (2-methyl butane) [21]. These mechanisms are refined continually, but the three mechanisms used here are at the same level and detail as that reported [21] for neopentane. The three mechanisms were combined into a single, larger mechanism which is too large to include here but is available from the authors.…”

Section: Modeling Of Ignition Delay Timesmentioning

confidence: 99%

Ignition of isomers of pentane: An experimental and kinetic modeling study

Ribaucour

Minetti

Sochet

et al. 2000

Proceedings of the Combustion Institute

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Experiments in a rapid compression machine were used to examine the influences of variations in fuel molecular structure on the autoignition of isomers of pentane. Autoignition of stoichiometric mixtures of the three isomers of pentane were studied at compressed gas initial temperatures between 640 K and 900 K and at precompression pressures of 300 and 400 torr. Numerical simulations of the same experiments were carried out using a detailed chemical kinetic reaction mechanism. The results are interpreted in terms of a low-temperature oxidation mechanism involving addition of molecular oxygen to alkyl and hydroperoxyalkyl radicals. Results indicate that in most cases, the reactive gases experience a two-stage autoignition. The first stage follows a low-temperature alkylperoxy radical isomerization pathway that is effectively quenched when the temperature reaches a level where dissociation reactions of alkylperoxy and hydroperoxyalkylperoxy radicals are more rapid than the reverse addition steps. The second stage is controlled by the onset of dissociation of hydrogen peroxide. At the highest compression temperatures achieved, little or no first-stage ignition is observed. Particular attention is given to the influence of heat transfer and the importance of regions of variable temperature within the compressed gas volume. Implications of this work on practical ignition problems are discussed.

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“…Development of detailed chemical kinetic reaction mechanisms using the same reaction pathway and rate classes have provided kinetic tools for ignition and combustion studies of many other fuels [4][5][6][7][8][9][10][11][12] to study the role of fuel molecular structure on hydrocarbon ignition, and they provided a starting point to development of more general surrogate fuels for gasoline in SI engines [13] and diesel fuel in diesel engines [14].…”

mentioning

confidence: 99%