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ReactionMechanismGenerator / RMG-Java

The Java version of RMG: Reaction Mechanism Generator
http://rmg.sourceforge.net/
MIT License
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Glarborg seed mechanisms #9

Open rwest opened 14 years ago

rwest commented 14 years ago

Having the Glarborg seed mechanisms in an easily usable format, with documentation explaining when to use what, would be great. I assume we're talking about something like http://dx.doi.org/10.1016/j.proci.2008.06.188 I think Franklin has done much of this already, and was volunteered to finish it off

rwest commented 14 years ago

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 commented 14 years ago

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

soumsrani commented 8 years ago

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