RMG-Py
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Sticking coefficient greater than 1 due to reaction degeneracy
Bug Description
Multiply by reaction path degeneracy greater than 1 may create sticking coefficients greater than 1. Example with NO2:
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Expected Behavior
Sticking coefficient should be between 0 and 1.
Additional Context
Possible solution: If sticking coefficient > 1 after multiplying by reaction path degeneracy, set it to 1.
Just an update, I talked with @cfgoldsmith and @rwest about this. To summarize, we think that we should modify the rules and training themselves to account for reaction path degeneracy, rather than the internal calculations for surface reactions in RMG. We don't want the surface system to behave fundamentally different than the gas phase system. That means we’d need to figure out the degeneracy for each surface reaction in training (and the original reaction the rule was derived from, I think). It should be straightforward to make a jupyter notebook/script that can do that, and then make a PR with the modified rates/rate rules.
I will link the PR with this issue once I have started it. Including @bjkreitz because he brought it to our attention.
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