Converting Konnov ammonia mechanism into .yaml format

[Antariksh Patel]

Hi guys. Im currently doing a project and I need to figure out a way to do some simulation of ammonia and i have decided to go with the ammonia mechanism. Im quite new to chemistry and esspecially chem kin and i cant seem to convert my mechanism, transport and thermal file into a .yaml file.

Ive been getting errors with my thermal file which has "Et-amin" on line 2480 (not sure what that means tbh) and I think its causing errors. So when i delete that string and fill it with spaces i get a .yaml output but this comes with errors like

 InputFileError thrown by ThirdBody::checkSpecies:

Error on line 928 of ./konnov.yaml: Reaction 'NH3 (+M) <=> H + NH2 (+M)' defines third-body efficiencies for undeclared species: 'C2H6', 'CH4', 'CO', 'CO2', 'HE'
Also it fails to validate mechanism.

Im using the line:

! ck2yaml --permissive --input=red.inp --thermo=therm.dat --transport=trans.tran --output=konnov.yaml

to convert it.

I have attatched the files im using.

Thanks!

[Attarde Lalit Yadnyeshwar me21s034]

You need add these undeclared species names under the SPECIES block.

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[Lauge Thorsen]

Hello 

You are using an ammonia mechanism, and in the reaction pointed out you are defining collision factors for carbon species which are not in the model. I would remove the carbon species if you are only looking at ammonia oxidation.

Best, Lauge

[Lauge Thorsen]

Also, the "Et-amin" is not a part of the kinetic model, so it is not a big deal just to remove it from the thermodynamic file