Formate families#729
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I added new families for formate and other similar species that are bidentate species with a vdW_bond. This PR needs to be reviewed in tandem with RMG-Py PR#2706.
I added the following families:
Surface_Monodentate_to_vdW_Bidentate, example: [X]OC(H)O + [X] -> [X]~OC(H)O[X]Surface_Dissociation_vdW_Bidentate, example: [X]~OC(H)O[X] -> [X]O + O=C[X]HSurface_Dissociation_vdW_Bidentate_Beta, example: [X]~OC(H)O[X] -> OCO.[X] + H[X]Surface_Abstraction_vdW_Bidentate_Beta, example: [X]~OC(H)O[X] + O=[X]-> OCO.[X] + O[X] + [X]This is by no means complete and formate can undergo further reactions. However, it should cover some of the most relevant reaction types.
I still have to clean the families up and provide reasonable kinetic parameters, but this allows testing of the RMG-Py PR.
Here is an input file that can be used input.py
I had to get a little creative with the reaction templates since RMG cannot form
vdW_bonds. For example, take a look at the template forSurface_Dissociation_vdW_Bidentate:RMG cannot break a bond between *3 and *5 since there is technically no bond. The workaround is to first increment the bond order to form a single bond and then break it. Here is the recipe: