RMG-database icon indicating copy to clipboard operation
RMG-database copied to clipboard

Remove duplicate reaction family

Open bjkreitz opened this issue 1 year ago • 2 comments
trafficstars

Update

The reaction family Surface_Addition_Single_vdW is the reverse reaction of Surface_Dissociation_Beta_vdW. There is no need to have both families. I removed the Surface_Addition_Single_vdW family since we have BEP rate rules for Surface_Dissociation_Beta_vdW. Surface_Addition_Single_vdW had some training reactions, which I integrated into the Surface_Dissociation_Beta_vdW to keep the data in RMG. The Surface_Addition_Single_vdW is not turned on by default in RMG since it is in the surface_development list of recommended.py.

Testing The updated version passes all database tests locally. Further, I generated two mechanisms for the oxidation of alkanes on Pt(111), one with Surface_Addition_Single_vdW and one with Surface_Dissociation_Beta_vdW. The screenshot shows that both families discover the same reactions that just involve monodentate adsorbates in the core mechanism. The Surface_Addition_Single_vdW found a few more reactions involving bidentate species. Surface_Dissociation_Beta_vdW is currently restricted to only work for monodentate species because, in my opinion, the beta group should not be bound to the surface. My guess is that the rate rules for both types of reactions are probably very different. We haven't expanded RMG towards species with more than 4-5 heavy atoms, so I wouldn't trust any estimates for these large bidentates yet.

Screenshot 2024-06-28 at 11 27 59 AM

bjkreitz avatar Jun 28 '24 15:06 bjkreitz