A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics

Nour Atef; Goutham Kukkadapu; Samah Mohamed; Mariam Al Rashidi; Colin Banyon; Marco Mehl; Karl Alexander Heufer; Ehson Fawad Nasir; Adamu Alfazazi; Apurba K. Das; Charles K. Westbrook; William J. Pitz; Tianfeng Lu; Aamir Farooq; Chih-Jen Sung; Henry J. Curran; Mani Sarathy

doi:10.1016/j.combustflame.2016.12.029

A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics

Nour Atef, Goutham Kukkadapu, Samah Mohamed, Mariam Al Rashidi, Colin Banyon, Marco Mehl, Karl Alexander Heufer, Ehson Fawad Nasir, Adamu Alfazazi, Apurba K. Das, Charles K. Westbrook, William J. Pitz, Tianfeng Lu, Aamir Farooq, Chih-Jen Sung, Henry J. Curran, Mani Sarathy

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

185 Scopus citations

Abstract

Iso-Octane (2,2,4-trimethylpentane) is a primary reference fuel and an important component of gasoline fuels. Moreover, it is a key component used in surrogates to study the ignition and burning characteristics of gasoline fuels. This paper presents an updated chemical kinetic model for iso-octane combustion. Specifically, the thermodynamic data and reaction kinetics of iso-octane have been re-assessed based on new thermodynamic group values and recently evaluated rate coefficients from the literature. The adopted rate coefficients were either experimentally measured or determined by analogy to theoretically calculated values. Furthermore, new alternative isomerization pathways for peroxy-alkyl hydroperoxide (ȮOQOOH) radicals were added to the reaction mechanism. The updated kinetic model was compared against new ignition delay data measured in rapid compression machines (RCM) and a high-pressure shock tube. These experiments were conducted at pressures of 20 and 40 atm, at equivalence ratios of 0.4 and 1.0, and at temperatures in the range of 632–1060 K. The updated model was further compared against shock tube ignition delay times, jet-stirred reactor oxidation speciation data, premixed laminar flame speeds, counterflow diffusion flame ignition, and shock tube pyrolysis speciation data available in the literature. Finally, the updated model was used to investigate the importance of alternative isomerization pathways in the low temperature oxidation of highly branched alkanes. When compared to available models in the literature, the present model represents the current state-of-the-art in fundamental thermochemistry and reaction kinetics of iso-octane; and thus provides the best prediction of wide ranging experimental data and fundamental insights into iso-octane combustion chemistry.

Original language	English (US)
Pages (from-to)	111-134
Number of pages	24
Journal	Combustion and Flame
Volume	178
DOIs	https://doi.org/10.1016/j.combustflame.2016.12.029
State	Published - Feb 5 2017

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The authors are grateful of insightful scientific discussions with Dr. Zhandong Wang (KAUST), Dr. Kuiwen Zhang (NUIG), Dr. John Bugler (NUIG), and Dr. Jihad Badra (Saudi Aramco). The presented work was supported by Saudi Aramco under the FUELCOM program and by the King Abdullah University of Science and Technology (KAUST) with competitive research funding given to the Clean Combustion Research Center (CCRC). The work at UCONN was supported by the National Science Foundation under Grant No. CBET-1402231. The work at LLNL was supported by the U.S. Department of Energy, Vehicle Technologies Office, program managers Gurpreet Singh and Leo Breton and was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratories under contract DE-AC52-07NA27344

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10.1016/j.combustflame.2016.12.029

https://repository.kaust.edu.sa/bitstream/10754/622881/1/Manuscript-revised-2.pdf

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Atef, N., Kukkadapu, G., Mohamed, S., Rashidi, M. A., Banyon, C., Mehl, M., Heufer, K. A., Nasir, E. F., Alfazazi, A., Das, A. K., Westbrook, C. K., Pitz, W. J., Lu, T., Farooq, A., Sung, C.-J., Curran, H. J., & Sarathy, M. (2017). A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics. Combustion and Flame, 178, 111-134. https://doi.org/10.1016/j.combustflame.2016.12.029

@article{8a9473360bfc4b41b64aea3bb69e1116,

title = "A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics",

abstract = "Iso-Octane (2,2,4-trimethylpentane) is a primary reference fuel and an important component of gasoline fuels. Moreover, it is a key component used in surrogates to study the ignition and burning characteristics of gasoline fuels. This paper presents an updated chemical kinetic model for iso-octane combustion. Specifically, the thermodynamic data and reaction kinetics of iso-octane have been re-assessed based on new thermodynamic group values and recently evaluated rate coefficients from the literature. The adopted rate coefficients were either experimentally measured or determined by analogy to theoretically calculated values. Furthermore, new alternative isomerization pathways for peroxy-alkyl hydroperoxide (ȮOQOOH) radicals were added to the reaction mechanism. The updated kinetic model was compared against new ignition delay data measured in rapid compression machines (RCM) and a high-pressure shock tube. These experiments were conducted at pressures of 20 and 40 atm, at equivalence ratios of 0.4 and 1.0, and at temperatures in the range of 632–1060 K. The updated model was further compared against shock tube ignition delay times, jet-stirred reactor oxidation speciation data, premixed laminar flame speeds, counterflow diffusion flame ignition, and shock tube pyrolysis speciation data available in the literature. Finally, the updated model was used to investigate the importance of alternative isomerization pathways in the low temperature oxidation of highly branched alkanes. When compared to available models in the literature, the present model represents the current state-of-the-art in fundamental thermochemistry and reaction kinetics of iso-octane; and thus provides the best prediction of wide ranging experimental data and fundamental insights into iso-octane combustion chemistry.",

author = "Nour Atef and Goutham Kukkadapu and Samah Mohamed and Rashidi, {Mariam Al} and Colin Banyon and Marco Mehl and Heufer, {Karl Alexander} and Nasir, {Ehson Fawad} and Adamu Alfazazi and Das, {Apurba K.} and Westbrook, {Charles K.} and Pitz, {William J.} and Tianfeng Lu and Aamir Farooq and Chih-Jen Sung and Curran, {Henry J.} and Mani Sarathy",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The authors are grateful of insightful scientific discussions with Dr. Zhandong Wang (KAUST), Dr. Kuiwen Zhang (NUIG), Dr. John Bugler (NUIG), and Dr. Jihad Badra (Saudi Aramco). The presented work was supported by Saudi Aramco under the FUELCOM program and by the King Abdullah University of Science and Technology (KAUST) with competitive research funding given to the Clean Combustion Research Center (CCRC). The work at UCONN was supported by the National Science Foundation under Grant No. CBET-1402231. The work at LLNL was supported by the U.S. Department of Energy, Vehicle Technologies Office, program managers Gurpreet Singh and Leo Breton and was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratories under contract DE-AC52-07NA27344",

year = "2017",

month = feb,

day = "5",

doi = "10.1016/j.combustflame.2016.12.029",

language = "English (US)",

volume = "178",

pages = "111--134",

journal = "Combustion and Flame",

issn = "0010-2180",

publisher = "Elsevier",

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Atef, N, Kukkadapu, G, Mohamed, S, Rashidi, MA, Banyon, C, Mehl, M, Heufer, KA, Nasir, EF, Alfazazi, A, Das, AK, Westbrook, CK, Pitz, WJ, Lu, T, Farooq, A, Sung, C-J, Curran, HJ & Sarathy, M 2017, 'A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics', Combustion and Flame, vol. 178, pp. 111-134. https://doi.org/10.1016/j.combustflame.2016.12.029

TY - JOUR

T1 - A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics

AU - Atef, Nour

AU - Kukkadapu, Goutham

AU - Mohamed, Samah

AU - Rashidi, Mariam Al

AU - Banyon, Colin

AU - Mehl, Marco

AU - Heufer, Karl Alexander

AU - Nasir, Ehson Fawad

AU - Alfazazi, Adamu

AU - Das, Apurba K.

AU - Westbrook, Charles K.

AU - Pitz, William J.

AU - Lu, Tianfeng

AU - Farooq, Aamir

AU - Sung, Chih-Jen

AU - Curran, Henry J.

AU - Sarathy, Mani

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The authors are grateful of insightful scientific discussions with Dr. Zhandong Wang (KAUST), Dr. Kuiwen Zhang (NUIG), Dr. John Bugler (NUIG), and Dr. Jihad Badra (Saudi Aramco). The presented work was supported by Saudi Aramco under the FUELCOM program and by the King Abdullah University of Science and Technology (KAUST) with competitive research funding given to the Clean Combustion Research Center (CCRC). The work at UCONN was supported by the National Science Foundation under Grant No. CBET-1402231. The work at LLNL was supported by the U.S. Department of Energy, Vehicle Technologies Office, program managers Gurpreet Singh and Leo Breton and was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratories under contract DE-AC52-07NA27344

PY - 2017/2/5

Y1 - 2017/2/5

N2 - Iso-Octane (2,2,4-trimethylpentane) is a primary reference fuel and an important component of gasoline fuels. Moreover, it is a key component used in surrogates to study the ignition and burning characteristics of gasoline fuels. This paper presents an updated chemical kinetic model for iso-octane combustion. Specifically, the thermodynamic data and reaction kinetics of iso-octane have been re-assessed based on new thermodynamic group values and recently evaluated rate coefficients from the literature. The adopted rate coefficients were either experimentally measured or determined by analogy to theoretically calculated values. Furthermore, new alternative isomerization pathways for peroxy-alkyl hydroperoxide (ȮOQOOH) radicals were added to the reaction mechanism. The updated kinetic model was compared against new ignition delay data measured in rapid compression machines (RCM) and a high-pressure shock tube. These experiments were conducted at pressures of 20 and 40 atm, at equivalence ratios of 0.4 and 1.0, and at temperatures in the range of 632–1060 K. The updated model was further compared against shock tube ignition delay times, jet-stirred reactor oxidation speciation data, premixed laminar flame speeds, counterflow diffusion flame ignition, and shock tube pyrolysis speciation data available in the literature. Finally, the updated model was used to investigate the importance of alternative isomerization pathways in the low temperature oxidation of highly branched alkanes. When compared to available models in the literature, the present model represents the current state-of-the-art in fundamental thermochemistry and reaction kinetics of iso-octane; and thus provides the best prediction of wide ranging experimental data and fundamental insights into iso-octane combustion chemistry.

AB - Iso-Octane (2,2,4-trimethylpentane) is a primary reference fuel and an important component of gasoline fuels. Moreover, it is a key component used in surrogates to study the ignition and burning characteristics of gasoline fuels. This paper presents an updated chemical kinetic model for iso-octane combustion. Specifically, the thermodynamic data and reaction kinetics of iso-octane have been re-assessed based on new thermodynamic group values and recently evaluated rate coefficients from the literature. The adopted rate coefficients were either experimentally measured or determined by analogy to theoretically calculated values. Furthermore, new alternative isomerization pathways for peroxy-alkyl hydroperoxide (ȮOQOOH) radicals were added to the reaction mechanism. The updated kinetic model was compared against new ignition delay data measured in rapid compression machines (RCM) and a high-pressure shock tube. These experiments were conducted at pressures of 20 and 40 atm, at equivalence ratios of 0.4 and 1.0, and at temperatures in the range of 632–1060 K. The updated model was further compared against shock tube ignition delay times, jet-stirred reactor oxidation speciation data, premixed laminar flame speeds, counterflow diffusion flame ignition, and shock tube pyrolysis speciation data available in the literature. Finally, the updated model was used to investigate the importance of alternative isomerization pathways in the low temperature oxidation of highly branched alkanes. When compared to available models in the literature, the present model represents the current state-of-the-art in fundamental thermochemistry and reaction kinetics of iso-octane; and thus provides the best prediction of wide ranging experimental data and fundamental insights into iso-octane combustion chemistry.

UR - http://hdl.handle.net/10754/622881

UR - http://www.sciencedirect.com/science/article/pii/S0010218016304059

UR - http://www.scopus.com/inward/record.url?scp=85011582872&partnerID=8YFLogxK

U2 - 10.1016/j.combustflame.2016.12.029

DO - 10.1016/j.combustflame.2016.12.029

M3 - Article

SN - 0010-2180

VL - 178

SP - 111

EP - 134

JO - Combustion and Flame

JF - Combustion and Flame

ER -

A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics

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