Development of multipurpose skeletal core combustion chemical kinetic mechanisms

Wang, Quan-De
Panigrahy, Snehasish
Yang, Shiyou
Martinez, Sergio
Liang, Jinhu
Curran, Henry J.
Wang, Quan-De, Panigrahy, Snehasish, Yang, Shiyou, Martinez, Sergio, Liang, Jinhu, & Curran, Henry J. (2021). Development of Multipurpose Skeletal Core Combustion Chemical Kinetic Mechanisms. Energy & Fuels, 35(8), 6921-6927. doi: 10.1021/acs.energyfuels.1c00158
Core combustion kinetic mechanisms for small C0¿C4 fuel molecules are not only of the utmost importance in understanding their individual combustion properties but are also the foundation for the development of kinetic models of real fuels. This brief communication intends to develop efficient skeletal core combustion mechanisms for the oxidation of C0¿C3/C4 fuels using the recently developed NUIGMech1.1 as the detailed mechanism. A combination of different skeletal mechanism reduction methods is employed to produce two skeletal mechanisms for C0¿C3 and C0¿C4 fuels, separately. The skeletal mechanisms have been validated by comparing against a wide range of combustion targets, and the maximum error in ignition delay time predictions is less than 10% for all of the targeted fuels. The C0¿C3 skeletal mechanism is also employed as the core mechanism in the development of a five-component skeletal mechanism for real gasoline. The developed skeletal mechanisms should represent a valuable resource for mechanism development and kinetic modeling within the combustion community.
American Chemical Society
Publisher DOI
Attribution 4.0 International (CC BY 4.0)