Kinetics Libraries

The seed mechanisms are stored in $RMG/databases/RMG_database/kinetics_libraries/

Currently, the reaction library that are included in RMG are: the Leeds’ oxidation library the GRI-Mech 3.0 mechanism (w/o the nitrogen-containing species and the lumped C3H7 species) and the Glarborg combustion mechanism for C1 - C3 species.

GRI-Mech 3.0

GRI-Mech 3.0 mechanism (w/o the nitrogen-containing species and the lumped C3H7 species)

Glarborg

RMG provides the option to use the rate coefficients in the master chemical mechanism developed by Peter Glarborg and coworkers at the Technical University of Denmark. The data are in the directory databases/kinetic_libraries/Glarborg. Within this directory are four subdirectories – C0, C1, C2, and C3 – where the index refers to the carbon number. The mechanisms are hierarchical in nature, so the contents of C0 are contained in C1, C1 in C2, and so forth. The C0 and C1 mechanisms include many small molecule reactions that would not necessarily fit the reaction families of RMG; consequently, they are useful Seed Mechanisms. The C2 and C3 mechanisms are optimized for high-temperature oxidation, and many of the species in the C2 and C3 mechanisms are relevant only for high-temperature chemistry. Therefore, if you are developing a mechanism for low- or moderate-temperature oxidation, it is suggested that you use C2 or C3 as a Primary Kinetic Library, rather than a Seed Mechanism. Details of the mechanism can be obtained in these three papers and references therein.

“Experimental measurements and kinetic modeling of CO/H-2/O-2/NO, conversion at high pressure.” Rasmussen CL, Hanson J, Marshall P, Glarborg P IJCK, 2008, 40, 8, 454-480 DOI: 10.1002/kin.20327

“Experimental Measurements and Kinetic Modeling of CH4/O-2 and CH4/C2H6/O-2 Conversion at High Pressure.” Rasmussen CL, Jakobsen JG, Glarborg P IJCK, 2008, 40, 12, 778-807 DOI: 10.1002/kin.20352

“Experimental and kinetic modeling study of C2H4 oxidation at high pressure.” Lopez JG, Rasmussen CL, Alzueta MU, Gao Y, Marshall P, Glarborg P Proc. Comb. Inst. 2009, 32, 367-375 DOI: 10.1016/j.proci.2008.06.188