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

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

doi:10.1016/j.combustflame.2016.12.029

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

Journal Article · Sun Feb 05 00:00:00 EST 2017 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2016.12.029· OSTI ID:1361588

^[1]; Kukkadapu, Goutham ^[2]; Mohamed, Samah Y. ^[1]; Rashidi, Mariam Al ^[1]; Banyon, Colin ^[3]; Mehl, Marco ^[4]; Heufer, Karl Alexander ^[3]; Nasir, Ehson F. ^[1]; Alfazazi, A. ^[1]; Das, Apurba K. ^[2]; Westbrook, Charles K. ^[4]; Pitz, William J. ^[4]; Lu, Tianfeng ^[2]; Farooq, Aamir ^[1]; Sung, Chih-Jen ^[2]; Curran, Henry J. ^[3]; Sarathy, S. Mani ^[1]

King Abdullah Univ. of Science and Technology (KAUST), Thuwal (Saudi Arabia). Clean Combustion Research Center (CCRC)
Univ. of Connecticut, Storrs, CT (United States). Dept. of Mechanical Engineering
National Univ. of Ireland, Galway (Ireland). Combustion Chemistry Centre
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Iso-Octane (2,2,4-trimethylpentane) is a primary reference fuel and an important component of gasoline fuels. Furthermore, 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. New alternative isomerization pathways for peroxy-alkyl hydroperoxide ($$\dot{O}$$OQOOH) 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. Our 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.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE; National Science Foundation (NSF); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1361588

Alternate ID(s):: OSTI ID: 1415304

Report Number(s):: LLNL-JRNL-711699

Journal Information:: Combustion and Flame, Vol. 178, Issue C; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 140 works

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37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
iso-octane
combustion kinetics
thermodynamics
gauche
alternative isomerisation

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

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