Experimental study of cyclohexane and methylcyclohexane oxidation at low to intermediate temperature in a motored engine

Yang, Yi; Boehman, André L.

doi:10.1016/j.proci.2008.06.162

Cited by 59 publications

(30 citation statements)

References 18 publications

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“…Leppard also used a similar technique to study the oxidation and auto-ignition chemistry of several hydrocarbons. Similarly, Yang et al used this technique to examine the oxidation chemistry of cycloalkanes, while Zhang et al used it for the study of auto-ignition n-heptane/C7 esters and nheptane/1-butanol binary mixtures [35,36,37,38,39,40,41,42]. The schematic and the operating conditions of the CFR engine are presented in Fig.…”

Section: Methodsmentioning

confidence: 99%

Primary Reference Fuels (PRFs) as Surrogates for Low Sensitivity Gasoline Fuels

Shankar

Sajid

Al-Qurashi

et al. 2016

SAE Technical Paper Series

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Section: Methodsmentioning

confidence: 99%

Primary Reference Fuels (PRFs) as Surrogates for Low Sensitivity Gasoline Fuels

Shankar

Sajid

Al-Qurashi

et al. 2016

SAE Technical Paper Series

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“…A twostage ignition with a strong negative coefficient behavior was observed where the ignition delay increases with increasing temperature. Yang and Boehman [54] have studied the oxidation of cyclohexane and methylcyclohexane under motored engine conditions. They measured the concentration of intermediate products including cyclic ethers that are an indication of low temperature chemistry.…”

Section: Cycloalkanesmentioning

confidence: 99%

Recent progress in the development of diesel surrogate fuels

Pitz

Mueller

2011

Progress in Energy and Combustion Science

645

371

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There has been much recent progress in the area of surrogate fuels for diesel. In the last few years, experiments and modeling have been performed on higher molecular weight components of relevance to diesel fuel such as n-hexadecane (n-cetane) and 2,2,4,4,6,8,8-heptamethylnonane (iso-cetane). Chemical kinetic models have been developed for all the n-alkanes up to 16 carbon atoms. Also, there has been much experimental and modeling work on lower molecular weight surrogate components such as n-decane and n-dodecane that are most relevant to jet fuel surrogates, but are also relevant to diesel surrogates where simulation of the full boiling point range is desired. For two-ring compounds, experimental work on decalin and tetralin recently has been published. For multi-component surrogate fuel mixtures, recent work on modeling of these mixtures and comparisons to real diesel fuel is reviewed. Detailed chemical kinetic models for surrogate fuels are very large in size. Significant progress also has been made in improving the mechanism reduction tools that are needed to make these large models practicable in multidimensional reacting flow simulations of diesel combustion. Nevertheless, major research gaps remain. In the case of iso-alkanes, there are experiments and modeling work on only one of relevance to diesel: iso-cetane. Also, the iso-alkanes in diesel are lightly branched and no detailed chemical kinetic models or experimental investigations are available for such compounds. More components are needed to fill out the iso-alkane boiling point range. For the aromatic class of compounds, there has been no new work for compounds in the boiling point range of diesel. Most of the new work has been on alkyl aromatics that are of the range C7 to C8, below the C10 to C20 range that is needed. For the chemical class of cycloalkanes, experiments and modeling on higher molecular weight components are warranted. Finally for multi-component surrogates needed to treat real diesel, the inclusion of higher molecular weight components is needed in models and experimental investigations.

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“…Previous studies have shown that cycloalkane low-temperature reactivity is different from that of n-alkanes due to the ring strain energy and frozen rotors imposed by the cyclic structure [7,8,46,47]. Therefore, the use of non-cyclic hydrocarbon analogies in the estimation of naphthenic reactivity is inappropriate.…”

Section: O2-addition To Cyclopentyl Alkylperoxyhydroperoxyalkyl Isomentioning

confidence: 99%

Cyclopentane combustion chemistry. Part I: Mechanism development and computational kinetics

Rashidi

Mehl

Pitz

et al. 2017

Combustion and Flame

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CitationAl Rashidi MJ, Mehl M, Pitz WJ, Mohamed S, Sarathy SM (2017) Cyclopentane combustion chemistry. Part I: Mechanism development and computational kinetics. Combustion and Flame 183: 358-371. Available: http://dx. AbstractCycloalkanes are significant constituents of conventional fossil fuels, in which they are one of the main contributors to soot formation, but also significantly influence the ignition characteristics below ~900 K. This paper discusses the development of a detailed high-and low-temperature oxidation mechanism for cyclopentane, which is an important archetypical cycloalkane. The differences between cyclic and non-cyclic alkane chemistry, and thus the inapplicability of acyclic alkane analogies, required the detailed theoretical investigation of the kinetics of important cyclopentane oxidation reactions as part of the mechanism development. The cyclopentyl + O2 reaction was investigated at the UCCSD(T)-F12a/cc-pVTZ-F12//M06-2X/6-311++G(d,p) level of theory in a timedependent master equation framework. Comparisons with analogous cyclohexane or noncyclic alkane reactions are presented. Our study suggests that beyond accurate quantum chemistry the inclusion of pressure dependence and especially that of formally direct kinetics is crucial even at pressures relevant for practical application. KeywordsCyclopentane, detailed mechanism, computational kinetics, pressure-dependent rate constants IntroductionCycloalkanes are important constituents of petroleum-derived liquid fuels. They make up ~40 wt% of diesel [1,2], ~20 wt% of kerosene [3,4], and ~10 to 15 wt% of gasoline [5]. Some studies have shown that at high temperatures, cycloalkanes may contribute to the production of soot by means of de-hydrogenation reactions [6]. Generally, cycloalkanes exhibit less low-temperature reactivity than their non-cyclic counterparts due to the conformational inhibition of the alkylperoxyhydroperoxyalkyl isomerization, an important low-temperature chain branching pathway. Yang et al. [7,8] have shown that in the case of cyclohexane, the suppression of low-temperature isomerization renders the HO2-elimination pathway more important. This leads to higher concentrations of olefins, which reduces reactivity, delays ignition and also promotes soot formation [7]. The ring strain energy changes the oxidation kinetics, particularly for the ring-opening reactions, which also involve significant change in entropy [8].Furthermore, unlike in n-alkanes, methyl substitution in cycloalkanes increases lowtemperature reactivity [9] for reasons that are not well known on the molecular level.Therefore, more detailed kinetic research is needed to better explain the observed trends, and to enable accurate predictive modeling of cycloalkane-containing fuels.Due to their simplicity and abundance, particularly in shale-and oil sand-derived fuels [10], cyclohexane and cyclopentane are often used to represent the naphthenic fraction in surrogate fuels. While models for cyclohexane [11][12][13][14] cover a wide temperature range, the cyclop...

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Experimental study of cyclohexane and methylcyclohexane oxidation at low to intermediate temperature in a motored engine

Cited by 59 publications

References 18 publications

Primary Reference Fuels (PRFs) as Surrogates for Low Sensitivity Gasoline Fuels

Primary Reference Fuels (PRFs) as Surrogates for Low Sensitivity Gasoline Fuels

Recent progress in the development of diesel surrogate fuels

Cyclopentane combustion chemistry. Part I: Mechanism development and computational kinetics

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