RMG tools merge model get "ChemkinError: Mixed kinetics for duplicate reaction HCCO(21) + OH(6) <=> CO(13) + HCOH(39)."

[shenghuiqin]

try to merge C7H16 and C7H10 reaction mechanism, both are RMG generated mechanism

[shenghuiqin]

• if i go to the file and delete those duplicate reactions, another error happens "ChemkinError: Encountered unmarked duplicate reaction HCCO(21) + OH(6) <=> CO(13) + HCOH(38)."
• mark duplicate for reaction "HCCO(21) + OH(6) <=> CO(13) + HCOH(38)",
  • get "ChemkinError: Mixed kinetics for duplicate reaction HCCO(21) + OH(6) <=> CO(13) + HCOH(38)."
  • delete duplicate reactions, :grin:, successfully merged.

[mliu49]

The mixed kinetics error means that two reactions were marked as duplicates while one is pressure dependent and the other is not. I think in that case the duplicate tag is not necessary.

The second error means that reactions which should have duplicate tags do not have them. The solution should be to add the DUPLICATE tag to both duplicates.

[shenghuiqin]

excuse me, for reaction HCCO(21) + OH(6) <=> CO(13) + HCOH(39), i get total of ten same reaction, as marked on the picture below, white 1, 2,3,4 number, which one should add DUPLICARE or delete DUPLICATE

[mliu49]

That's interesting. This might be something that RMG doesn't handle correctly right now.

When RMG encounters duplicate reactions, we will try to combine them into a multi kinetics object (e.g. MultiArrhenius or MultiPDepArrhenius). I don't think we account for situations where you have both duplicate high pressure and pressure dependent reactions.

It seems like in your case 1/3 and 2/4 are exactly identical. Is that directly output by RMG or is it a result of merging?

[shenghuiqin]

that is directly output by RMG, RMG chemkin folder 'chem.inp'. I think it is strange too, so I just delete them.