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Correct some units in reaction libraries. #311
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K(T) = 9.85E+15 * exp(46 kcal/mol / RT) cm3/mol*s (negative Ea) | ||
A = 9.85E+15 cm3/mol*s | ||
K(T) = 9.85E+15 * exp(46 kcal/mol / RT) cm3/mol*s (negative Ea) [UNITS!!? it's unimolecular - RWest] | ||
A = 9.85E+15 cm3/mol*s [UNITS!!? it's unimolecular - RWest] |
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Thanks for the corrections! Yes, the units are terribly wrong in this comment as well, could you push a fix instead of a comment? (should of course be s^-1
here and below as well)
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Done
Someone should maybe check that these get evaluated correctly and output to CHEMKIN correctly. Sulfur/GlarborgMarhsall: The arrheniusHigh should be the high pressure limit which is bimolecular (hence around A=3e11). Nitrogen_Dean_and_Bozzelli: There's no reason the unimolecular reaction would suddenly become bimolecular at higher pressure. primaryNitrogenLibrary: It's first order so I'm guessing should just be /s (which Alon has confirmed) primarySulfurLibrary: Explicit third bodies are clearly a cause of confusion, perhaps revealing a bug in the CHEMKIN-reading code, maybe also how it's written, and evaluated?
OK, is this now mergeable? |
Thanks for all the unit corrections. I confirm that the Chemkin output is as expected using this branch: H2NN=NNH+Hmaster:
This branch:
C2H5ONO=C2H4O+HNOmaster:
This branch:
SO2+O(+N2)=SO3(+N2)master:
This branch:
|
@rwest, when you rebase, could you remove the |
Sulfur/GlarborgMarhsall: The arrheniusHigh should be the high pressure limit which is bimolecular (hence around A=3e11). Nitrogen_Dean_and_Bozzelli: There's no reason the unimolecular reaction would suddenly become bimolecular at higher pressure. primaryNitrogenLibrary: It's first order so I'm guessing should just be /s (which Alon has confirmed) primarySulfurLibrary: Explicit third bodies are clearly a cause of confusion, perhaps revealing a bug in the CHEMKIN-reading code? @alongd confirmed these changes get output correctly to CHEMKIN files: #311
Thanks for checking the chemkin output, @alongd. I've updated and rebased. |
Someone should maybe check that these get evaluated
correctly and output to CHEMKIN correctly.
Sulfur/GlarborgMarhsall:
The arrheniusHigh should be the high pressure limit
which is bimolecular (hence around A=3e11).
Nitrogen_Dean_and_Bozzelli:
There's no reason the unimolecular reaction would
suddenly become bimolecular at higher pressure.
primaryNitrogenLibrary:
It's first order so I'm guessing should just be /s
but maybe Alon can confirm (and fix the longDesc)
primarySulfurLibrary:
Explicit third bodies are clearly a cause of confusion,
perhaps revealing a bug in the CHEMKIN-reading code,
maybe also how it's written, and evaluated?