Experimental and kinetic modeling study of low-temperature oxidation of ethylcyclohexane

Jiabiao Zou; Xiaoyuan Zhang; Yuyang Li; Chuangchuang Cao; Jiuzhong Yang; Fei Qi

Experimental and kinetic modeling study of low-temperature oxidation of ethylcyclohexane

Jiabiao Zou, Xiaoyuan Zhang, Yuyang Li^*, Chuangchuang Cao, Jiuzhong Yang, Fei Qi

^*Corresponding author for this work

Research output: Contribution to conference › Paper › peer-review

Abstract

The gas-phase oxidation of ethylcyclohexane (ECH) is studied in a jet-stirred reactor (JSR) at atmospheric pressure, 480-780 K and equivalence ratios of 0.5, 1.0 and 2.0 using synchrotron VUV photoionization mass spectrometry. ECH presents more profound low-T reactivity than cyclohexane and methylcyclohexane. A series of oxidation intermediates are detected, including alkyl hydroperoxides, ketohydroperoxides and highly oxidized multifunctional molecules. For the first time, this work reports a low-temperature oxidation model of ethylcyclohexane, which can well capture the low-T reactivity and negative temperature coefficient (NTC) behavior in this work and literature work. Based on modeling analysis, the two-step O2 addition mechanism is concluded to dominate the chain branching in the first low-T decomposition region (560-600K) while the third O2 addition presents much less contribution to chain-branching.

Original language	English (US)
State	Published - 2019
Event	12th Asia-Pacific Conference on Combustion, ASPACC 2019 - Fukuoka, Japan Duration: Jul 1 2019 → Jul 5 2019

Conference

Conference	12th Asia-Pacific Conference on Combustion, ASPACC 2019
Country/Territory	Japan
City	Fukuoka
Period	07/1/19 → 07/5/19

ASJC Scopus subject areas

General Chemical Engineering
Energy Engineering and Power Technology
Fuel Technology
Condensed Matter Physics

Cite this

@conference{eb9db55b2ade4c15a7365809a6477904,

title = "Experimental and kinetic modeling study of low-temperature oxidation of ethylcyclohexane",

abstract = "The gas-phase oxidation of ethylcyclohexane (ECH) is studied in a jet-stirred reactor (JSR) at atmospheric pressure, 480-780 K and equivalence ratios of 0.5, 1.0 and 2.0 using synchrotron VUV photoionization mass spectrometry. ECH presents more profound low-T reactivity than cyclohexane and methylcyclohexane. A series of oxidation intermediates are detected, including alkyl hydroperoxides, ketohydroperoxides and highly oxidized multifunctional molecules. For the first time, this work reports a low-temperature oxidation model of ethylcyclohexane, which can well capture the low-T reactivity and negative temperature coefficient (NTC) behavior in this work and literature work. Based on modeling analysis, the two-step O2 addition mechanism is concluded to dominate the chain branching in the first low-T decomposition region (560-600K) while the third O2 addition presents much less contribution to chain-branching.",

author = "Jiabiao Zou and Xiaoyuan Zhang and Yuyang Li and Chuangchuang Cao and Jiuzhong Yang and Fei Qi",

note = "Funding Information: The work was supported by the National Key R&D Program of China (2017YFE0123100) and National Natural Science Foundation of China (51622605, 91541201, U1832171). Constructive discussions with Prof. Zhandong Wang and technical assistance from Mr. Yitong Zhai is deeply appreciated. Publisher Copyright: {\textcopyright} Asia-Pacific Conference on Combustion, ASPACC 2019.All right reserved.; 12th Asia-Pacific Conference on Combustion, ASPACC 2019 ; Conference date: 01-07-2019 Through 05-07-2019",

year = "2019",

language = "English (US)",

}

TY - CONF

T1 - Experimental and kinetic modeling study of low-temperature oxidation of ethylcyclohexane

AU - Zou, Jiabiao

AU - Zhang, Xiaoyuan

AU - Li, Yuyang

AU - Cao, Chuangchuang

AU - Yang, Jiuzhong

AU - Qi, Fei

N1 - Funding Information: The work was supported by the National Key R&D Program of China (2017YFE0123100) and National Natural Science Foundation of China (51622605, 91541201, U1832171). Constructive discussions with Prof. Zhandong Wang and technical assistance from Mr. Yitong Zhai is deeply appreciated. Publisher Copyright: © Asia-Pacific Conference on Combustion, ASPACC 2019.All right reserved.

PY - 2019

Y1 - 2019

N2 - The gas-phase oxidation of ethylcyclohexane (ECH) is studied in a jet-stirred reactor (JSR) at atmospheric pressure, 480-780 K and equivalence ratios of 0.5, 1.0 and 2.0 using synchrotron VUV photoionization mass spectrometry. ECH presents more profound low-T reactivity than cyclohexane and methylcyclohexane. A series of oxidation intermediates are detected, including alkyl hydroperoxides, ketohydroperoxides and highly oxidized multifunctional molecules. For the first time, this work reports a low-temperature oxidation model of ethylcyclohexane, which can well capture the low-T reactivity and negative temperature coefficient (NTC) behavior in this work and literature work. Based on modeling analysis, the two-step O2 addition mechanism is concluded to dominate the chain branching in the first low-T decomposition region (560-600K) while the third O2 addition presents much less contribution to chain-branching.

AB - The gas-phase oxidation of ethylcyclohexane (ECH) is studied in a jet-stirred reactor (JSR) at atmospheric pressure, 480-780 K and equivalence ratios of 0.5, 1.0 and 2.0 using synchrotron VUV photoionization mass spectrometry. ECH presents more profound low-T reactivity than cyclohexane and methylcyclohexane. A series of oxidation intermediates are detected, including alkyl hydroperoxides, ketohydroperoxides and highly oxidized multifunctional molecules. For the first time, this work reports a low-temperature oxidation model of ethylcyclohexane, which can well capture the low-T reactivity and negative temperature coefficient (NTC) behavior in this work and literature work. Based on modeling analysis, the two-step O2 addition mechanism is concluded to dominate the chain branching in the first low-T decomposition region (560-600K) while the third O2 addition presents much less contribution to chain-branching.

UR - http://www.scopus.com/inward/record.url?scp=85083953806&partnerID=8YFLogxK

M3 - Paper

AN - SCOPUS:85083953806

T2 - 12th Asia-Pacific Conference on Combustion, ASPACC 2019

Y2 - 1 July 2019 through 5 July 2019

ER -

Experimental and kinetic modeling study of low-temperature oxidation of ethylcyclohexane

Abstract

Conference

ASJC Scopus subject areas

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