Creation of an RMGC2 seed mechanism

[mjohnson541]

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New C2 chemistry seed based on Klippenstein_Glarborg2016 adding in rates from C2H4+O_Klipp2017 and other individual important rates. In addition to the rates in the above libraries I updated the rate for CH3OOH + HCO = CH2O + CH3OO and added rates for HCO + O2 <=> OCHOO, HO2 + OCHOOH <=> OCHOO + H2O2 and HO2 + CH3 <=> CH3OOH. If you have any chemistry you think is important to have in a general C2 seed for combustion of COH compounds that isn't in the above please let me know.

[rwest]

Glarborg mechanisms are there now, but we're lacking documentation. What would be nice is

1. where they came from
2. how they were edited (various reactions have been omitted?)
3. advice as to when to use them

[rwest]

The current Glarborg library files contain comments like: // -----------------------RMG WHY DO YOU HATE ME? :)

[soumsrani]

Hi Richard,

We have the following reactions with '0' PLOG rate coefficient parameters in the Glarborg/C3 library. The 15151 version of Chemkin gives an error while interpolating between the '0' PLOGs.

! Reaction index: Chemkin #556; RMG #555 ! Library reaction: Unclassified OH(9)+CO(14)=HOCO(38) 1.000e+00 0.000 0.000
PLOG/ 0.001 0.000e+00 0.000 0.000 / PLOG/ 1.000 0.000e+00 0.000 0.000 / PLOG/ 3.000 0.000e+00 0.000 0.000 / PLOG/ 10.000 1.300e+37 -8.400 7.948 / PLOG/ 20.000 7.500e+28 -6.000 3.775 / PLOG/ 50.000 4.000e+38 -9.000 6.955 / PLOG/ 80.000 7.700e+35 -8.000 6.557 / PLOG/ 100.000 1.800e+36 -8.000 7.153 / PLOG/ 650.000 2.900e+66 -17.100 19.870 / PLOG/ 2000.000 2.700e+67 -17.000 22.851 / DUPLICATE ! Reaction index: Chemkin #557; RMG #555 ! Library reaction: Unclassified OH(9)+CO(14)=HOCO(38) 1.000e+00 0.000 0.000
PLOG/ 0.001 0.000e+00 0.000 0.000 / PLOG/ 1.000 0.000e+00 0.000 0.000 / PLOG/ 3.000 0.000e+00 0.000 0.000 / PLOG/ 10.000 0.000e+00 0.000 0.000 / PLOG/ 20.000 4.000e+39 -9.000 9.935 / PLOG/ 50.000 5.000e+43 -10.000 13.015 / PLOG/ 80.000 9.000e+47 -11.200 15.499 / PLOG/ 100.000 2.000e+54 -13.000 19.671 / PLOG/ 650.000 2.000e+63 -15.200 27.421 / PLOG/ 2000.000 1.000e+74 -18.000 37.157 / DUPLICATE

What do you think is the best way to edit these PLOG reactions? Also what is the source for the current Glarborg libraries in RMG.

Thank you for your reply.

Regards, Soumya