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Title: Multi-fuel surrogate chemical kinetic mechanisms for real world applications

Abstract

The most important driving force for development of detailed chemical kinetic reaction mechanisms in combustion is the desire by researchers to simulate practical systems. Here, this article reviews the parallel evolution of kinetic reaction mechanisms and applications of those models to practical, real engines. Early, quite simple, kinetic models for small fuel molecules were extremely valuable in analyzing long-standing, poorly understood applied ignition and flame quenching problems, and later kinetic models have been applied to much more complex flame propagation, problems including autoignition in spark-ignition engines and issues related to octane numbers and knock in modern, high compression ratio and other engines. The recent emergence of very large, multi-fuel surrogate kinetic mechanisms that can address many different fuel types and real engine applications is discussed as a modern analytical tool that can be used for a wide variety of practical applications.

Authors:
ORCiD logo [1];  [1];  [1];  [1]; ORCiD logo [1];  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1488791
Report Number(s):
LLNL-JRNL-742928
Journal ID: ISSN 1463-9076; PPCPFQ; 897869
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP
Additional Journal Information:
Journal Volume: 20; Journal Issue: 16; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Westbrook, Charles K., Mehl, Marco, Pitz, William J., Kukkadapu, Goutham, Wagnon, Scott, and Zhang, Kuiwen. Multi-fuel surrogate chemical kinetic mechanisms for real world applications. United States: N. p., 2018. Web. https://doi.org/10.1039/C7CP07901J.
Westbrook, Charles K., Mehl, Marco, Pitz, William J., Kukkadapu, Goutham, Wagnon, Scott, & Zhang, Kuiwen. Multi-fuel surrogate chemical kinetic mechanisms for real world applications. United States. https://doi.org/10.1039/C7CP07901J
Westbrook, Charles K., Mehl, Marco, Pitz, William J., Kukkadapu, Goutham, Wagnon, Scott, and Zhang, Kuiwen. Wed . "Multi-fuel surrogate chemical kinetic mechanisms for real world applications". United States. https://doi.org/10.1039/C7CP07901J. https://www.osti.gov/servlets/purl/1488791.
@article{osti_1488791,
title = {Multi-fuel surrogate chemical kinetic mechanisms for real world applications},
author = {Westbrook, Charles K. and Mehl, Marco and Pitz, William J. and Kukkadapu, Goutham and Wagnon, Scott and Zhang, Kuiwen},
abstractNote = {The most important driving force for development of detailed chemical kinetic reaction mechanisms in combustion is the desire by researchers to simulate practical systems. Here, this article reviews the parallel evolution of kinetic reaction mechanisms and applications of those models to practical, real engines. Early, quite simple, kinetic models for small fuel molecules were extremely valuable in analyzing long-standing, poorly understood applied ignition and flame quenching problems, and later kinetic models have been applied to much more complex flame propagation, problems including autoignition in spark-ignition engines and issues related to octane numbers and knock in modern, high compression ratio and other engines. The recent emergence of very large, multi-fuel surrogate kinetic mechanisms that can address many different fuel types and real engine applications is discussed as a modern analytical tool that can be used for a wide variety of practical applications.},
doi = {10.1039/C7CP07901J},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 16,
volume = 20,
place = {United States},
year = {2018},
month = {1}
}

Journal Article:
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Cited by: 10 works
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Figures / Tables:

Figure 1 Figure 1: Hierarchical relationships among small hydrocarbon species [22]

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Bio-butanol: Combustion properties and detailed chemical kinetic model
journal, February 2010


A Shock Tube Study of the Ignition of n-Heptane, n-Decane, n-Dodecane, and n-Tetradecane at Elevated Pressures
journal, May 2009

  • Shen, Hsi-Ping S.; Steinberg, Justin; Vanderover, Jeremy
  • Energy & Fuels, Vol. 23, Issue 5
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Detailed chemical kinetic oxidation mechanism for a biodiesel surrogate
journal, August 2008


A shock-tube investigation of the high-temperature oxidation of methanol
journal, August 1975


Autoignition measurements and a validated kinetic model for the biodiesel surrogate, methyl butanoate
journal, April 2008


Experimental and surrogate modeling study of gasoline ignition in a rapid compression machine
journal, October 2012


An updated comprehensive kinetic model of hydrogen combustion
journal, January 2004

  • Li, Juan; Zhao, Zhenwei; Kazakov, Andrei
  • International Journal of Chemical Kinetics, Vol. 36, Issue 10
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Mechanism and rate of the reaction CH 3 + O—revisited
journal, January 2005

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  • Phys. Chem. Chem. Phys., Vol. 7, Issue 9
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Ethanol Oxidation: Kinetics of the α-Hydroxyethyl Radical + O 2 Reaction
journal, August 2009

  • da Silva, Gabriel; Bozzelli, Joseph W.; Liang, Long
  • The Journal of Physical Chemistry A, Vol. 113, Issue 31
  • DOI: 10.1021/jp903210a

An experimental and modeling study of 2-methyl-1-butanol oxidation in a jet-stirred reactor
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A comprehensive chemical kinetic combustion model for the four butanol isomers
journal, June 2012


High-Pressure Rate Rules for Alkyl + O 2 Reactions. 2. The Isomerization, Cyclic Ether Formation, and β-Scission Reactions of Hydroperoxy Alkyl Radicals
journal, May 2012

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  • The Journal of Physical Chemistry A, Vol. 116, Issue 21
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Chemical Kinetics and Combustion Modeling
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    Works referencing / citing this record:

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    • Physical Chemistry Chemical Physics, Vol. 22, Issue 3
    • DOI: 10.1039/c9cp04992d

    Tailoring diesel bioblendstock from integrated catalytic upgrading of carboxylic acids: a “fuel property first” approach
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    • Huo, Xiangchen; Huq, Nabila A.; Stunkel, Jim
    • Green Chemistry, Vol. 21, Issue 21
    • DOI: 10.1039/c9gc01820d

    Kinetic Modeling of NO x Formation and Consumption during Methanol and Ethanol Oxidation
    journal, January 2019


      Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.