An experimental and chemical kinetic modeling study of 1,3-butadiene combustion: Ignition delay time and laminar flame speed measurements

Chong Wen Zhou; Yang Li; Ultan Burke; Colin Banyon; Kieran P. Somers; Shuiting Ding; Saadat Khan; Joshua W. Hargis; Travis Sikes; Olivier Mathieu; Eric L. Petersen; Mohammed AlAbbad; Aamir Farooq; Youshun Pan; Yingjia Zhang; Zuohua Huang; Joseph Lopez; Zachary Loparo; Subith S. Vasu; Henry J. Curran

doi:10.1016/j.combustflame.2018.08.006

An experimental and chemical kinetic modeling study of 1,3-butadiene combustion: Ignition delay time and laminar flame speed measurements

Chong Wen Zhou^*, Yang Li, Ultan Burke, Colin Banyon, Kieran P. Somers, Shuiting Ding, Saadat Khan, Joshua W. Hargis, Travis Sikes, Olivier Mathieu, Eric L. Petersen, Mohammed AlAbbad, Aamir Farooq, Youshun Pan, Yingjia Zhang, Zuohua Huang, Joseph Lopez, Zachary Loparo, Subith S. Vasu, Henry J. Curran

^*Corresponding author for this work

Mechanical Engineering

Research output: Contribution to journal › Article › peer-review

415 Scopus citations

Abstract

Ignition delay times for 1,3-butadiene oxidation were measured in five different shock tubes and in a rapid compression machine (RCM) at thermodynamic conditions relevant to practical combustors. The ignition delay times were measured at equivalence ratios of 0.5, 1.0, and 2.0 in ‘air’ at pressures of 10, 20 and 40 atm in both the shock tubes and in the RCM. Additional measurements were made at equivalence ratios of 0.3, 0.5, 1.0 and 2.0 in argon, at pressures of 1, 2 and 4 atm in a number of different shock tubes. Laminar flame speeds were measured at unburnt temperatures of 295 K, 359 K and 399 K at atmospheric pressure in the equivalence ratio range of 0.6–1.7, and at a pressure of 5 atm at equivalence ratios in the range 0.6–1.4. These experimental data were then used as validation targets for a newly developed detailed chemical kinetic mechanism for 1,3-butadiene oxidation. A detailed chemical kinetic mechanism (AramcoMech 3.0) has been developed to describe the combustion of 1,3-butadiene and is validated by a comparison of simulation results to the new experimental measurements. Important reaction classes highlighted via sensitivity analyses at different temperatures include: (a) ȮH radical addition to the double bonds on 1,3-butadiene and their subsequent reactions. The branching ratio for addition to the terminal and central double bonds is important in determining the reactivity at low-temperatures. The alcohol-alkene radical adducts that are subsequently formed can either react with HȮ₂ radicals in the case of the resonantly stabilized radicals or O₂ for other radicals. (b) HȮ₂ radical addition to the double bonds in 1,3-butadiene and their subsequent reactions. This reaction class is very important in determining the fuel reactivity at low and intermediate temperatures (600–900 K). Four possible addition reactions have been considered. (c) ³Ö atom addition to the double bonds in 1,3-butadiene is very important in determining fuel reactivity at intermediate to high temperatures (> 800 K). In this reaction class, the formation of two stable molecules, namely CH₂O + allene, inhibits reactivity whereas the formation of two radicals, namely Ċ₂H₃ and ĊH₂CHO, promotes reactivity. (d) Ḣ atom addition to the double bonds in 1,3-butadiene is very important in the prediction of laminar flame speeds. The formation of ethylene and a vinyl radical promotes reactivity and it is competitive with H-atom abstraction by Ḣ atoms from 1,3-butadiene to form the resonantly stabilized Ċ₄H₅-i radical and H₂ which inhibits reactivity. Ab initio chemical kinetics calculations were carried out to determine the thermochemistry properties and rate constants for some of the important species and reactions involved in the model development. The present model is a decent first model that captures most of the high-temperature IDTs and flame speeds quite well, but there is room for considerable improvement especially for the lower temperature chemistry before a robust model is developed.

Original language	English (US)
Pages (from-to)	423-438
Number of pages	16
Journal	Combustion and Flame
Volume	197
DOIs	https://doi.org/10.1016/j.combustflame.2018.08.006
State	Published - Nov 2018

Bibliographical note

Funding Information:
The work at NUI Galway was supported by Saudi Aramco under the FUELCOM program. Chong-Wen Zhou also thanks the support from Beihang University, China. Computational resources were provided by the Irish Centre for High-End Computing, ICHEC. Ultan Burke sincerely thanks Science Foundation Ireland, (SFI) under Grant number [08/IN1./I2055] for funding this project. The work at TAMU was funded in part by the Texas A&M Engineering Experiment Station, the Texas A&M University at Qatar, and the Mary Kay O'Connor Process Safety Center. Research at KAUST was supported by funding from Saudi Aramco under the FUELCOM program. The work at XJTU was supported by the National Natural Science Foundation of China (No. 91541115). Research at UCF was based upon work supported partially by the National Science Foundation Graduate Research Fellowship Program under Grant no. 1144246, Donors of the American Chemical Society Petroleum Research Fund, and the Defense Threat Reduction Agency (grant number: HDTRA1-16-1-0009). J. L. acknowledges funding provided by the National Aeronautics and Space Administration Florida Space Grant Consortium. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the United States Government.

Funding Information:
The work at NUI Galway was supported by Saudi Aramco under the FUELCOM program. Chong-Wen Zhou also thanks the support from Beihang University, China. Computational resources were provided by the Irish Centre for High-End Computing, ICHEC. Ultan Burke sincerely thanks Science Foundation Ireland , (SFI) under Grant number [ 08/IN1./I2055 ] for funding this project. The work at TAMU was funded in part by the Texas A&M Engineering Experiment Station , the Texas A&M University at Qatar, and the Mary Kay O'Connor Process Safety Center . Research at KAUST was supported by funding from Saudi Aramco under the FUELCOM program. The work at XJTU was supported by the National Natural Science Foundation of China (No. 91541115 ). Research at UCF was based upon work supported partially by the National Science Foundation Graduate Research Fellowship Program under Grant no. 1144246 , Donors of the American Chemical Society Petroleum Research Fund, and the Defense Threat Reduction Agency (grant number: HDTRA1-16-1-0009 ). J. L. acknowledges funding provided by the National Aeronautics and Space Administration Florida Space Grant Consortium. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the United States Government.

Publisher Copyright:
© 2018 The Combustion Institute

Keywords

1,3-butadiene oxidation
Ab initio calculations
Chemical kinetic modeling
Flame speed
Rapid compression machine
Shock tube

ASJC Scopus subject areas

Energy Engineering and Power Technology
Physics and Astronomy(all)
Chemical Engineering(all)
Chemistry(all)
Fuel Technology

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10.1016/j.combustflame.2018.08.006

Cite this

Zhou, C. W., Li, Y., Burke, U., Banyon, C., Somers, K. P., Ding, S., Khan, S., Hargis, J. W., Sikes, T., Mathieu, O., Petersen, E. L., AlAbbad, M., Farooq, A., Pan, Y., Zhang, Y., Huang, Z., Lopez, J., Loparo, Z., Vasu, S. S., & Curran, H. J. (2018). An experimental and chemical kinetic modeling study of 1,3-butadiene combustion: Ignition delay time and laminar flame speed measurements. Combustion and Flame, 197, 423-438. https://doi.org/10.1016/j.combustflame.2018.08.006

@article{cd55a25f5c1e4635af946a5472caf7a3,

title = "An experimental and chemical kinetic modeling study of 1,3-butadiene combustion: Ignition delay time and laminar flame speed measurements",

abstract = "Ignition delay times for 1,3-butadiene oxidation were measured in five different shock tubes and in a rapid compression machine (RCM) at thermodynamic conditions relevant to practical combustors. The ignition delay times were measured at equivalence ratios of 0.5, 1.0, and 2.0 in {\textquoteleft}air{\textquoteright} at pressures of 10, 20 and 40 atm in both the shock tubes and in the RCM. Additional measurements were made at equivalence ratios of 0.3, 0.5, 1.0 and 2.0 in argon, at pressures of 1, 2 and 4 atm in a number of different shock tubes. Laminar flame speeds were measured at unburnt temperatures of 295 K, 359 K and 399 K at atmospheric pressure in the equivalence ratio range of 0.6–1.7, and at a pressure of 5 atm at equivalence ratios in the range 0.6–1.4. These experimental data were then used as validation targets for a newly developed detailed chemical kinetic mechanism for 1,3-butadiene oxidation. A detailed chemical kinetic mechanism (AramcoMech 3.0) has been developed to describe the combustion of 1,3-butadiene and is validated by a comparison of simulation results to the new experimental measurements. Important reaction classes highlighted via sensitivity analyses at different temperatures include: (a) ȮH radical addition to the double bonds on 1,3-butadiene and their subsequent reactions. The branching ratio for addition to the terminal and central double bonds is important in determining the reactivity at low-temperatures. The alcohol-alkene radical adducts that are subsequently formed can either react with HȮ2 radicals in the case of the resonantly stabilized radicals or O2 for other radicals. (b) HȮ2 radical addition to the double bonds in 1,3-butadiene and their subsequent reactions. This reaction class is very important in determining the fuel reactivity at low and intermediate temperatures (600–900 K). Four possible addition reactions have been considered. (c) 3{\"O} atom addition to the double bonds in 1,3-butadiene is very important in determining fuel reactivity at intermediate to high temperatures (> 800 K). In this reaction class, the formation of two stable molecules, namely CH2O + allene, inhibits reactivity whereas the formation of two radicals, namely Ċ2H3 and ĊH2CHO, promotes reactivity. (d) Ḣ atom addition to the double bonds in 1,3-butadiene is very important in the prediction of laminar flame speeds. The formation of ethylene and a vinyl radical promotes reactivity and it is competitive with H-atom abstraction by Ḣ atoms from 1,3-butadiene to form the resonantly stabilized Ċ4H5-i radical and H2 which inhibits reactivity. Ab initio chemical kinetics calculations were carried out to determine the thermochemistry properties and rate constants for some of the important species and reactions involved in the model development. The present model is a decent first model that captures most of the high-temperature IDTs and flame speeds quite well, but there is room for considerable improvement especially for the lower temperature chemistry before a robust model is developed.",

keywords = "1,3-butadiene oxidation, Ab initio calculations, Chemical kinetic modeling, Flame speed, Rapid compression machine, Shock tube",

author = "Zhou, {Chong Wen} and Yang Li and Ultan Burke and Colin Banyon and Somers, {Kieran P.} and Shuiting Ding and Saadat Khan and Hargis, {Joshua W.} and Travis Sikes and Olivier Mathieu and Petersen, {Eric L.} and Mohammed AlAbbad and Aamir Farooq and Youshun Pan and Yingjia Zhang and Zuohua Huang and Joseph Lopez and Zachary Loparo and Vasu, {Subith S.} and Curran, {Henry J.}",

note = "Funding Information: The work at NUI Galway was supported by Saudi Aramco under the FUELCOM program. Chong-Wen Zhou also thanks the support from Beihang University, China. Computational resources were provided by the Irish Centre for High-End Computing, ICHEC. Ultan Burke sincerely thanks Science Foundation Ireland, (SFI) under Grant number [08/IN1./I2055] for funding this project. The work at TAMU was funded in part by the Texas A&M Engineering Experiment Station, the Texas A&M University at Qatar, and the Mary Kay O'Connor Process Safety Center. Research at KAUST was supported by funding from Saudi Aramco under the FUELCOM program. The work at XJTU was supported by the National Natural Science Foundation of China (No. 91541115). Research at UCF was based upon work supported partially by the National Science Foundation Graduate Research Fellowship Program under Grant no. 1144246, Donors of the American Chemical Society Petroleum Research Fund, and the Defense Threat Reduction Agency (grant number: HDTRA1-16-1-0009). J. L. acknowledges funding provided by the National Aeronautics and Space Administration Florida Space Grant Consortium. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the United States Government. Funding Information: The work at NUI Galway was supported by Saudi Aramco under the FUELCOM program. Chong-Wen Zhou also thanks the support from Beihang University, China. Computational resources were provided by the Irish Centre for High-End Computing, ICHEC. Ultan Burke sincerely thanks Science Foundation Ireland , (SFI) under Grant number [ 08/IN1./I2055 ] for funding this project. The work at TAMU was funded in part by the Texas A&M Engineering Experiment Station , the Texas A&M University at Qatar, and the Mary Kay O'Connor Process Safety Center . Research at KAUST was supported by funding from Saudi Aramco under the FUELCOM program. The work at XJTU was supported by the National Natural Science Foundation of China (No. 91541115 ). Research at UCF was based upon work supported partially by the National Science Foundation Graduate Research Fellowship Program under Grant no. 1144246 , Donors of the American Chemical Society Petroleum Research Fund, and the Defense Threat Reduction Agency (grant number: HDTRA1-16-1-0009 ). J. L. acknowledges funding provided by the National Aeronautics and Space Administration Florida Space Grant Consortium. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the United States Government. Publisher Copyright: {\textcopyright} 2018 The Combustion Institute",

year = "2018",

month = nov,

doi = "10.1016/j.combustflame.2018.08.006",

language = "English (US)",

volume = "197",

pages = "423--438",

journal = "Combustion and Flame",

issn = "0010-2180",

publisher = "Elsevier",

}

Zhou, CW, Li, Y, Burke, U, Banyon, C, Somers, KP, Ding, S, Khan, S, Hargis, JW, Sikes, T, Mathieu, O, Petersen, EL, AlAbbad, M , Farooq, A, Pan, Y, Zhang, Y, Huang, Z, Lopez, J, Loparo, Z, Vasu, SS & Curran, HJ 2018, 'An experimental and chemical kinetic modeling study of 1,3-butadiene combustion: Ignition delay time and laminar flame speed measurements', Combustion and Flame, vol. 197, pp. 423-438. https://doi.org/10.1016/j.combustflame.2018.08.006

TY - JOUR

T1 - An experimental and chemical kinetic modeling study of 1,3-butadiene combustion

T2 - Ignition delay time and laminar flame speed measurements

AU - Zhou, Chong Wen

AU - Li, Yang

AU - Burke, Ultan

AU - Banyon, Colin

AU - Somers, Kieran P.

AU - Ding, Shuiting

AU - Khan, Saadat

AU - Hargis, Joshua W.

AU - Sikes, Travis

AU - Mathieu, Olivier

AU - Petersen, Eric L.

AU - AlAbbad, Mohammed

AU - Farooq, Aamir

AU - Pan, Youshun

AU - Zhang, Yingjia

AU - Huang, Zuohua

AU - Lopez, Joseph

AU - Loparo, Zachary

AU - Vasu, Subith S.

AU - Curran, Henry J.

N1 - Funding Information: The work at NUI Galway was supported by Saudi Aramco under the FUELCOM program. Chong-Wen Zhou also thanks the support from Beihang University, China. Computational resources were provided by the Irish Centre for High-End Computing, ICHEC. Ultan Burke sincerely thanks Science Foundation Ireland, (SFI) under Grant number [08/IN1./I2055] for funding this project. The work at TAMU was funded in part by the Texas A&M Engineering Experiment Station, the Texas A&M University at Qatar, and the Mary Kay O'Connor Process Safety Center. Research at KAUST was supported by funding from Saudi Aramco under the FUELCOM program. The work at XJTU was supported by the National Natural Science Foundation of China (No. 91541115). Research at UCF was based upon work supported partially by the National Science Foundation Graduate Research Fellowship Program under Grant no. 1144246, Donors of the American Chemical Society Petroleum Research Fund, and the Defense Threat Reduction Agency (grant number: HDTRA1-16-1-0009). J. L. acknowledges funding provided by the National Aeronautics and Space Administration Florida Space Grant Consortium. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the United States Government. Funding Information: The work at NUI Galway was supported by Saudi Aramco under the FUELCOM program. Chong-Wen Zhou also thanks the support from Beihang University, China. Computational resources were provided by the Irish Centre for High-End Computing, ICHEC. Ultan Burke sincerely thanks Science Foundation Ireland , (SFI) under Grant number [ 08/IN1./I2055 ] for funding this project. The work at TAMU was funded in part by the Texas A&M Engineering Experiment Station , the Texas A&M University at Qatar, and the Mary Kay O'Connor Process Safety Center . Research at KAUST was supported by funding from Saudi Aramco under the FUELCOM program. The work at XJTU was supported by the National Natural Science Foundation of China (No. 91541115 ). Research at UCF was based upon work supported partially by the National Science Foundation Graduate Research Fellowship Program under Grant no. 1144246 , Donors of the American Chemical Society Petroleum Research Fund, and the Defense Threat Reduction Agency (grant number: HDTRA1-16-1-0009 ). J. L. acknowledges funding provided by the National Aeronautics and Space Administration Florida Space Grant Consortium. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the United States Government. Publisher Copyright: © 2018 The Combustion Institute

PY - 2018/11

Y1 - 2018/11

N2 - Ignition delay times for 1,3-butadiene oxidation were measured in five different shock tubes and in a rapid compression machine (RCM) at thermodynamic conditions relevant to practical combustors. The ignition delay times were measured at equivalence ratios of 0.5, 1.0, and 2.0 in ‘air’ at pressures of 10, 20 and 40 atm in both the shock tubes and in the RCM. Additional measurements were made at equivalence ratios of 0.3, 0.5, 1.0 and 2.0 in argon, at pressures of 1, 2 and 4 atm in a number of different shock tubes. Laminar flame speeds were measured at unburnt temperatures of 295 K, 359 K and 399 K at atmospheric pressure in the equivalence ratio range of 0.6–1.7, and at a pressure of 5 atm at equivalence ratios in the range 0.6–1.4. These experimental data were then used as validation targets for a newly developed detailed chemical kinetic mechanism for 1,3-butadiene oxidation. A detailed chemical kinetic mechanism (AramcoMech 3.0) has been developed to describe the combustion of 1,3-butadiene and is validated by a comparison of simulation results to the new experimental measurements. Important reaction classes highlighted via sensitivity analyses at different temperatures include: (a) ȮH radical addition to the double bonds on 1,3-butadiene and their subsequent reactions. The branching ratio for addition to the terminal and central double bonds is important in determining the reactivity at low-temperatures. The alcohol-alkene radical adducts that are subsequently formed can either react with HȮ2 radicals in the case of the resonantly stabilized radicals or O2 for other radicals. (b) HȮ2 radical addition to the double bonds in 1,3-butadiene and their subsequent reactions. This reaction class is very important in determining the fuel reactivity at low and intermediate temperatures (600–900 K). Four possible addition reactions have been considered. (c) 3Ö atom addition to the double bonds in 1,3-butadiene is very important in determining fuel reactivity at intermediate to high temperatures (> 800 K). In this reaction class, the formation of two stable molecules, namely CH2O + allene, inhibits reactivity whereas the formation of two radicals, namely Ċ2H3 and ĊH2CHO, promotes reactivity. (d) Ḣ atom addition to the double bonds in 1,3-butadiene is very important in the prediction of laminar flame speeds. The formation of ethylene and a vinyl radical promotes reactivity and it is competitive with H-atom abstraction by Ḣ atoms from 1,3-butadiene to form the resonantly stabilized Ċ4H5-i radical and H2 which inhibits reactivity. Ab initio chemical kinetics calculations were carried out to determine the thermochemistry properties and rate constants for some of the important species and reactions involved in the model development. The present model is a decent first model that captures most of the high-temperature IDTs and flame speeds quite well, but there is room for considerable improvement especially for the lower temperature chemistry before a robust model is developed.

AB - Ignition delay times for 1,3-butadiene oxidation were measured in five different shock tubes and in a rapid compression machine (RCM) at thermodynamic conditions relevant to practical combustors. The ignition delay times were measured at equivalence ratios of 0.5, 1.0, and 2.0 in ‘air’ at pressures of 10, 20 and 40 atm in both the shock tubes and in the RCM. Additional measurements were made at equivalence ratios of 0.3, 0.5, 1.0 and 2.0 in argon, at pressures of 1, 2 and 4 atm in a number of different shock tubes. Laminar flame speeds were measured at unburnt temperatures of 295 K, 359 K and 399 K at atmospheric pressure in the equivalence ratio range of 0.6–1.7, and at a pressure of 5 atm at equivalence ratios in the range 0.6–1.4. These experimental data were then used as validation targets for a newly developed detailed chemical kinetic mechanism for 1,3-butadiene oxidation. A detailed chemical kinetic mechanism (AramcoMech 3.0) has been developed to describe the combustion of 1,3-butadiene and is validated by a comparison of simulation results to the new experimental measurements. Important reaction classes highlighted via sensitivity analyses at different temperatures include: (a) ȮH radical addition to the double bonds on 1,3-butadiene and their subsequent reactions. The branching ratio for addition to the terminal and central double bonds is important in determining the reactivity at low-temperatures. The alcohol-alkene radical adducts that are subsequently formed can either react with HȮ2 radicals in the case of the resonantly stabilized radicals or O2 for other radicals. (b) HȮ2 radical addition to the double bonds in 1,3-butadiene and their subsequent reactions. This reaction class is very important in determining the fuel reactivity at low and intermediate temperatures (600–900 K). Four possible addition reactions have been considered. (c) 3Ö atom addition to the double bonds in 1,3-butadiene is very important in determining fuel reactivity at intermediate to high temperatures (> 800 K). In this reaction class, the formation of two stable molecules, namely CH2O + allene, inhibits reactivity whereas the formation of two radicals, namely Ċ2H3 and ĊH2CHO, promotes reactivity. (d) Ḣ atom addition to the double bonds in 1,3-butadiene is very important in the prediction of laminar flame speeds. The formation of ethylene and a vinyl radical promotes reactivity and it is competitive with H-atom abstraction by Ḣ atoms from 1,3-butadiene to form the resonantly stabilized Ċ4H5-i radical and H2 which inhibits reactivity. Ab initio chemical kinetics calculations were carried out to determine the thermochemistry properties and rate constants for some of the important species and reactions involved in the model development. The present model is a decent first model that captures most of the high-temperature IDTs and flame speeds quite well, but there is room for considerable improvement especially for the lower temperature chemistry before a robust model is developed.

KW - 1,3-butadiene oxidation

KW - Ab initio calculations

KW - Chemical kinetic modeling

KW - Flame speed

KW - Rapid compression machine

KW - Shock tube

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DO - 10.1016/j.combustflame.2018.08.006

M3 - Article

AN - SCOPUS:85053034270

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JO - Combustion and Flame

JF - Combustion and Flame

ER -

An experimental and chemical kinetic modeling study of 1,3-butadiene combustion: Ignition delay time and laminar flame speed measurements

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Keywords

ASJC Scopus subject areas

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