Enabling Charged Species in RMG-py

[sptiwari]

RMG-py currently restricts the inclusion of charged species. How can I enable reaction mechanism generation for such species? Specifically, what modifications are required in the input.py file, or are there changes needed in the source code? Additionally, what assumptions and potential risks should I be aware of when enabling this functionality?

I plan to create my own kinetics library for the reaction of an amine with CO2 and water.

[JacksonBurns]

Hi @sptiwari it is very difficult to add support for ions.

You would need to follow the example of adding Li+ done here: #2598 and here: ReactionMechanismGenerator/RMG-database#667
This involves adding a new atom type, adding thermo and kinetics estimators, etc.

As you can see from these PRs this a multi-year long process

[sptiwari]

Thank you for the pointers. I will check these links.