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Correct some units in reaction libraries. #311

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Correct some units in reaction libraries. #311

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rwest
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@rwest rwest commented Jan 23, 2019

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?

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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@alongd alongd Jan 23, 2019

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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?
@rwest
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rwest commented Jan 24, 2019

OK, is this now mergeable?

@alongd
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alongd commented Jan 25, 2019

Thanks for all the unit corrections. I confirm that the Chemkin output is as expected using this branch:

H2NN=NNH+H

master:

! Library reaction: Nitrogen_Dean_and_Bozzelli
H2NN(1)=NNH(23)+H(5)                                1.000e+00 0.000     0.000    
    PLOG/ 0.100     5.900e+32 -6.990    51.791   /
    PLOG/ 1.000     9.600e+35 -7.570    54.841   /
    PLOG/ 10.000    5.000e+30 -7.430    57.296   /
DUPLICATE

! Library reaction: Nitrogen_Dean_and_Bozzelli
H2NN(1)=NNH(23)+H(5)                                1.000e+00 0.000     0.000    
    PLOG/ 0.100     7.200e+28 -7.770    50.758   /
    PLOG/ 1.000     3.200e+31 -6.220    52.318   /
    PLOG/ 10.000    5.100e+27 -6.520    54.215   /
DUPLICATE

This branch:

! Library reaction: Nitrogen_Dean_and_Bozzelli
H2NN(1)=NNH(24)+H(6)                                1.000e+00 0.000     0.000    
    PLOG/ 0.100     5.900e+32 -6.990    51.791   /
    PLOG/ 1.000     9.600e+35 -7.570    54.841   /
    PLOG/ 10.000    5.000e+36 -7.430    57.296   /
DUPLICATE
! Reaction index: Chemkin #6; RMG #129
! Library reaction: Nitrogen_Dean_and_Bozzelli
H2NN(1)=NNH(24)+H(6)                                1.000e+00 0.000     0.000    
    PLOG/ 0.100     7.200e+28 -7.770    50.758   /
    PLOG/ 1.000     3.200e+31 -6.220    52.318   /
    PLOG/ 10.000    5.100e+33 -6.520    54.215   /
DUPLICATE

C2H5ONO=C2H4O+HNO

master:

! Library reaction: primaryNitrogenLibrary
! Flux pairs: C2H5ONO(4), C2H4O(139); C2H5ONO(4), HNO(25); 
C2H5ONO(4)=C2H4O(139)+HNO(25)                       9.850000e+09 0.000     41.760   

This branch:

! Library reaction: primaryNitrogenLibrary
! Flux pairs: C2H5ONO(5), C2H4O(140); C2H5ONO(5), HNO(26); 
C2H5ONO(5)=C2H4O(140)+HNO(26)                       9.850000e+15 0.000     41.760   

SO2+O(+N2)=SO3(+N2)

master:

! Library reaction: Sulfur/GlarborgMarshall
! Specific third body collider: N2
! Flux pairs: SO2(2), SO3(91); O(3), SO3(91); 
SO2(2)+O(3)(+N2)=SO3(91)(+N2)                       3.700e+05 0.000     1.689    

    LOW/ 2.900e+21 -3.580    5.206    /
    TROE/ 4.300e-01 371       7.44e+03 /

This branch:

! Library reaction: Sulfur/GlarborgMarshall
! Specific third body collider: N2
! Flux pairs: SO2(2), SO3(91); O(3), SO3(91); 
SO2(2)+O(3)(+N2)=SO3(91)(+N2)                       3.700e+11 0.000     1.689    

    LOW/ 2.900e+27 -3.580    5.206    /
    TROE/ 4.300e-01 371       7.44e+03 /

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alongd commented Jan 25, 2019

@rwest, when you rebase, could you remove the Someone should maybe check that these get evaluated correctly and output to CHEMKIN correctly. comment from the commit message?

rwest added a commit that referenced this pull request Jan 25, 2019
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
@rwest rwest closed this Jan 25, 2019
@rwest rwest deleted the units branch January 25, 2019 14:00
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rwest commented Jan 25, 2019

Thanks for checking the chemkin output, @alongd. I've updated and rebased.

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