%0 Journal Article %1 Sarathy2011 %A Sarathy, S. Mani %A Westbrook, Charles K. %A Mehl, Marco %A Pitz, William J. %A Togbe, Casimir %A Dagaut, Philippe %A Wang, Haowe %A Oehlschlaeger, Matthew A. %A Niemann, Ulrich %A Seshadri, Kalyanasundaram %A Veloo, Peter S. %A Ji, Chunsheng %A Egolfopoulos, Fokion N. %A Lu, Tianfeng %D 2011 %J Combustion and Flame %K 2-Methylalkanes 2-Methylheptane Chemical Iso-alkanes Mechanism kinetic modeling n-Alkanes reduction %N 12 %P 2338 - 2357 %R 10.1016/j.combustflame.2011.05.007 %T Comprehensive chemical kinetic modeling of the oxidation of 2-methylalkanes from C7 to C20 %U http://www.sciencedirect.com/science/article/pii/S0010218011001532 %V 158 %X Conventional petroleum jet and diesel fuels, as well as alternative Fischer–Tropsch (FT) fuels and hydrotreated renewable jet (HRJ) fuels, contain high molecular weight lightly branched alkanes (i.e., methylalkanes) and straight chain alkanes (n-alkanes). Improving the combustion of these fuels in practical applications requires a fundamental understanding of large hydrocarbon combustion chemistry. This research project presents a detailed and reduced chemical kinetic mechanism for singly methylated iso-alkanes (i.e., 2-methylalkanes) ranging from \C7\ to C20. The mechanism also includes an updated version of our previously published C8–C16 n-alkanes model. The complete detailed mechanism contains approximately 7200 species 31400 reactions. The proposed model is validated against new experimental data from a variety of fundamental combustion devices including premixed and non-premixed flames, perfectly stirred reactors and shock tubes. This new model is used to show how the presence of a methyl branch affects important combustion properties such as laminar flame propagation, ignition, and species formation.

@article{Sarathy2011, abstract = {Conventional petroleum jet and diesel fuels, as well as alternative Fischer–Tropsch (FT) fuels and hydrotreated renewable jet (HRJ) fuels, contain high molecular weight lightly branched alkanes (i.e., methylalkanes) and straight chain alkanes (n-alkanes). Improving the combustion of these fuels in practical applications requires a fundamental understanding of large hydrocarbon combustion chemistry. This research project presents a detailed and reduced chemical kinetic mechanism for singly methylated iso-alkanes (i.e., 2-methylalkanes) ranging from \{C7\} to C20. The mechanism also includes an updated version of our previously published C8–C16 n-alkanes model. The complete detailed mechanism contains approximately 7200 species 31400 reactions. The proposed model is validated against new experimental data from a variety of fundamental combustion devices including premixed and non-premixed flames, perfectly stirred reactors and shock tubes. This new model is used to show how the presence of a methyl branch affects important combustion properties such as laminar flame propagation, ignition, and species formation. }, added-at = {2013-12-16T17:57:45.000+0100}, author = {Sarathy, S. Mani and Westbrook, Charles K. and Mehl, Marco and Pitz, William J. and Togbe, Casimir and Dagaut, Philippe and Wang, Haowe and Oehlschlaeger, Matthew A. and Niemann, Ulrich and Seshadri, Kalyanasundaram and Veloo, Peter S. and Ji, Chunsheng and Egolfopoulos, Fokion N. and Lu, Tianfeng}, biburl = {https://www.bibsonomy.org/bibtex/230512603312bc8753173b38b9488f20b/rlanger}, description = {Comprehensive chemical kinetic modeling of the oxidation of 2-methylalkanes from C7 to C20}, doi = {10.1016/j.combustflame.2011.05.007}, interhash = {8cfd48369c5c43ac373248b99b857513}, intrahash = {30512603312bc8753173b38b9488f20b}, issn = {0010-2180}, journal = {Combustion and Flame }, keywords = {2-Methylalkanes 2-Methylheptane Chemical Iso-alkanes Mechanism kinetic modeling n-Alkanes reduction}, number = 12, pages = {2338 - 2357}, timestamp = {2014-01-10T22:25:54.000+0100}, title = {Comprehensive chemical kinetic modeling of the oxidation of 2-methylalkanes from \ce{C7} to \ce{C20}}, url = {http://www.sciencedirect.com/science/article/pii/S0010218011001532}, volume = 158, year = 2011 }