TY - GEN
T1 - An updated comprehensive chemical kinetic model of C8-C20 n-alkanes
AU - Kukkadapu, Goutham
AU - Wagnon, Scott W.
AU - Mehl, Marco
AU - Zhang, Kuiwen
AU - Westbrook, Charles K.
AU - Pitz, William J.
AU - McNenly, M. J.
AU - Sarathy, Mani
AU - Rodriguez, Anne
AU - Herbinet, Olivier
AU - Battin-Leclerc, Frédérique
AU - Sung, Chih Jen
N1 - KAUST Repository Item: Exported on 2020-12-30
Acknowledgements: The work at LLNL is supported by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office (program managers Gurpreet Singh and Leo Breton) and performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. C. J. Sungwould like to thank the support from National Science Foundation under Grant No. CBET-1402231.The work at KAUST 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 LRGP was supported by COST Action CM1404.
PY - 2017/1/1
Y1 - 2017/1/1
N2 - Large n-alkanes are important reference components in the formulation of surrogates for Jet and Diesel fuels. This work focuses on the kinetics of n-alkanes larger than n-heptane with carbon chain length varying between 8 (n-octane) to 20 (n-eicosane) through newly acquired experimental data and detailed kinetic modeling. Extending the previous work by Zhang et al. on n-heptane, recent literature quantum chemical calculations have been used to generate a new set of consistent reaction rate rules for large alkanes. Based on these rules, the existing LLNL kinetic mechanisms for large n-alkanes has been revised and the model results have been compared to literature data and new stirred reactor experiments including important low temperature oxidation intermediates. The optimized model had generally been found to perform a good job against experimental data from current study and archived shock tube, and jet stirred reactor data in the literature.
AB - Large n-alkanes are important reference components in the formulation of surrogates for Jet and Diesel fuels. This work focuses on the kinetics of n-alkanes larger than n-heptane with carbon chain length varying between 8 (n-octane) to 20 (n-eicosane) through newly acquired experimental data and detailed kinetic modeling. Extending the previous work by Zhang et al. on n-heptane, recent literature quantum chemical calculations have been used to generate a new set of consistent reaction rate rules for large alkanes. Based on these rules, the existing LLNL kinetic mechanisms for large n-alkanes has been revised and the model results have been compared to literature data and new stirred reactor experiments including important low temperature oxidation intermediates. The optimized model had generally been found to perform a good job against experimental data from current study and archived shock tube, and jet stirred reactor data in the literature.
UR - http://hdl.handle.net/10754/666752
UR - https://research.kaust.edu.sa/en/publications/an-updated-comprehensive-chemical-kinetic-model-of-c8-c20-n-alkan
UR - http://www.scopus.com/inward/record.url?scp=85048973491&partnerID=8YFLogxK
M3 - Conference contribution
BT - 10th U.S. National Combustion Meeting
PB - Eastern States Section of the Combustion Institute
ER -