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Sticking coefficient greater than 1 due to reaction degeneracy

Open davidfarinajr opened this issue 4 years ago • 1 comments

Bug Description

Multiply by reaction path degeneracy greater than 1 may create sticking coefficients greater than 1. Example with NO2:

Screen Shot 2020-06-12 at 1 57 59 PM

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.

davidfarinajr avatar Jun 12 '20 18:06 davidfarinajr

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.

ChrisBNEU avatar Jan 10 '22 20:01 ChrisBNEU

This issue is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant issue, otherwise it will automatically be closed in 30 days.

github-actions[bot] avatar Jun 21 '23 22:06 github-actions[bot]