A comprehensive detailed kinetic mechanism for the simulation of transportation fuels

Marco Mehl; Kuiwen Zhang; Scott Wagnon; Goutham Kukkadapu; Charles K. Westbrook; William J. Pitz; Yinjia Zhang; Henry J. Curran; Mariam El Rachidi; Nour Atef; Mani Sarathy; Ahfaz Ahmed

A comprehensive detailed kinetic mechanism for the simulation of transportation fuels

Marco Mehl, Kuiwen Zhang, Scott Wagnon, Goutham Kukkadapu, Charles K. Westbrook, William J. Pitz, Yinjia Zhang, Henry J. Curran, Mariam El Rachidi, Nour Atef, Mani Sarathy, Ahfaz Ahmed

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

39 Scopus citations

Abstract

This work presents a recently compiled comprehensive model for transportations fuels resulting from the collaboration of three research groups: LLNL, NUI Galway and KAUST. In the past 5 years new fundamental calculations led to significant improvements in the fidelity of detailed kinetic models of important surrogate components (e.g. n-heptane, iso-octane, toluene…) improving predictions of the combustion behavior of pure components and mixtures. By extending the newly adopted reaction rate rules, mechanisms for components that were not included in the previous LLNL gasoline and diesel surrogate mechanisms were developed (e.g. polyalkylated aromatics, cycloalkanes, components from bio-logical sources…). The major features of this updated and extended model are presented together with validation comparisons, examples of applications and future directions.

Original language	English (US)
Title of host publication	10th US National Combustion Meeting
Publisher	Lawrence Livermore National Laboratory
State	Published - Feb 27 2017

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The portion of this work performed at LLNL was supported by the U.S. Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technology Office (VTO) under contract no. DE-AC52-07NA27344

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Mehl, M., Zhang, K., Wagnon, S., Kukkadapu, G., Westbrook, C. K., Pitz, W. J., Zhang, Y., Curran, H. J., Rachidi, M. E., Atef, N., Sarathy, M., & Ahmed, A. (2017). A comprehensive detailed kinetic mechanism for the simulation of transportation fuels. In 10th US National Combustion Meeting Lawrence Livermore National Laboratory. https://repository.kaust.edu.sa/bitstream/10754/627140/1/875028.pdf

@inproceedings{132a6ec679bc4a6bb744755b55715900,

title = "A comprehensive detailed kinetic mechanism for the simulation of transportation fuels",

abstract = "This work presents a recently compiled comprehensive model for transportations fuels resulting from the collaboration of three research groups: LLNL, NUI Galway and KAUST. In the past 5 years new fundamental calculations led to significant improvements in the fidelity of detailed kinetic models of important surrogate components (e.g. n-heptane, iso-octane, toluene…) improving predictions of the combustion behavior of pure components and mixtures. By extending the newly adopted reaction rate rules, mechanisms for components that were not included in the previous LLNL gasoline and diesel surrogate mechanisms were developed (e.g. polyalkylated aromatics, cycloalkanes, components from bio-logical sources…). The major features of this updated and extended model are presented together with validation comparisons, examples of applications and future directions.",

author = "Marco Mehl and Kuiwen Zhang and Scott Wagnon and Goutham Kukkadapu and Westbrook, {Charles K.} and Pitz, {William J.} and Yinjia Zhang and Curran, {Henry J.} and Rachidi, {Mariam El} and Nour Atef and Mani Sarathy and Ahfaz Ahmed",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The portion of this work performed at LLNL was supported by the U.S. Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technology Office (VTO) under contract no. DE-AC52-07NA27344",

year = "2017",

month = feb,

day = "27",

language = "English (US)",

booktitle = "10th US National Combustion Meeting",

publisher = "Lawrence Livermore National Laboratory",

}

Mehl, M, Zhang, K, Wagnon, S, Kukkadapu, G, Westbrook, CK, Pitz, WJ, Zhang, Y, Curran, HJ, Rachidi, ME, Atef, N, Sarathy, M & Ahmed, A 2017, A comprehensive detailed kinetic mechanism for the simulation of transportation fuels. in 10th US National Combustion Meeting. Lawrence Livermore National Laboratory. <https://repository.kaust.edu.sa/bitstream/10754/627140/1/875028.pdf>

TY - GEN

T1 - A comprehensive detailed kinetic mechanism for the simulation of transportation fuels

AU - Mehl, Marco

AU - Zhang, Kuiwen

AU - Wagnon, Scott

AU - Kukkadapu, Goutham

AU - Westbrook, Charles K.

AU - Pitz, William J.

AU - Zhang, Yinjia

AU - Curran, Henry J.

AU - Rachidi, Mariam El

AU - Atef, Nour

AU - Sarathy, Mani

AU - Ahmed, Ahfaz

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The portion of this work performed at LLNL was supported by the U.S. Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technology Office (VTO) under contract no. DE-AC52-07NA27344

PY - 2017/2/27

Y1 - 2017/2/27

N2 - This work presents a recently compiled comprehensive model for transportations fuels resulting from the collaboration of three research groups: LLNL, NUI Galway and KAUST. In the past 5 years new fundamental calculations led to significant improvements in the fidelity of detailed kinetic models of important surrogate components (e.g. n-heptane, iso-octane, toluene…) improving predictions of the combustion behavior of pure components and mixtures. By extending the newly adopted reaction rate rules, mechanisms for components that were not included in the previous LLNL gasoline and diesel surrogate mechanisms were developed (e.g. polyalkylated aromatics, cycloalkanes, components from bio-logical sources…). The major features of this updated and extended model are presented together with validation comparisons, examples of applications and future directions.

AB - This work presents a recently compiled comprehensive model for transportations fuels resulting from the collaboration of three research groups: LLNL, NUI Galway and KAUST. In the past 5 years new fundamental calculations led to significant improvements in the fidelity of detailed kinetic models of important surrogate components (e.g. n-heptane, iso-octane, toluene…) improving predictions of the combustion behavior of pure components and mixtures. By extending the newly adopted reaction rate rules, mechanisms for components that were not included in the previous LLNL gasoline and diesel surrogate mechanisms were developed (e.g. polyalkylated aromatics, cycloalkanes, components from bio-logical sources…). The major features of this updated and extended model are presented together with validation comparisons, examples of applications and future directions.

UR - http://hdl.handle.net/10754/627140

UR - https://www.osti.gov/biblio/1357381

M3 - Conference contribution

BT - 10th US National Combustion Meeting

PB - Lawrence Livermore National Laboratory

ER -

A comprehensive detailed kinetic mechanism for the simulation of transportation fuels

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