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ReactionMechanismGenerator / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).
http://reactionmechanismgenerator.github.io/RMG-Py/
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Collision rate violation detected in reverse direction for irreversible reaction #2728

Open PoojaNem opened 2 weeks ago

PoojaNem commented 2 weeks ago

Hello Everyone,

I am working on a mechanism generation for iso-dodecane oxidation. At the end of model generation RMG generated a report on collision rate violator and included an irrversible reaction in that report. Below is the snapshot of the reaction. This reaction got included in the model core from one of the input reaction libraries.

image

Can someone please tell me:

  1. why is RMG calculating collision limit in reverse direction even though the arrow between the reactant and products is only in one direction.
  2. How does RMG differentiate between reversible and irreversible reaction? Any insight into the above points will be helpful.

Thank you