Questions about using custom data in RMG for Catalysis

[spbatchu]

Dear RMG team

I am planning to use RMG-Cat to solve a complex kinetic model that involves several hundreds of species and reactions. In the regard, I have the following questions:

1. Can I add additional reaction families/elementary steps that are specific to my reaction system?
2. Can I provide my own values of energies of surface species and activation energies through using my own BEP relationships and group-additivity schemes, or in any other manner?
3. What kind of reactors can be run in RMG-Cat? Is it only pertained to isothermal CSTR or PFR, or beyond these options?

[rwest]

1. Can I add additional reaction families/elementary steps that are specific to my reaction system?

Yes. This would mostly be done in your own fork of the RMG-database project. If you look at old pull requests (both open and closed) you will see examples. For example, ReactionMechanismGenerator/RMG-database#596 might give you some ideas.

Unless you run into bugs or need new features in the RMG-Py code, your changes will probably all be in the database.

2. Can I provide my own values of energies of surface species and activation energies through using my own BEP relationships and group-additivity schemes, or in any other manner?

Yes. Again, this would mostly involve changing the RMG-database.
More details here:
https://reactionmechanismgenerator.github.io/RMG-Py/users/rmg/database/index.html
https://reactionmechanismgenerator.github.io/RMG-Py/users/rmg/surfaces.html

3. What kind of reactors can be run in RMG-Cat? Is it only pertained to isothermal CSTR or PFR, or beyond these options?

Currently, for heterogeneous catalysis, while generating the model RMG will only use one reactor type: an isothermal constant volume batch reactor.
https://reactionmechanismgenerator.github.io/RMG-Py/users/rmg/surfaces.html#reactor-specifications
We typically take the kinetic model and then run simulations using Cantera or RMS using different reactor types of interest.
There is interest in adding other reactor types. Feel free to contribute your thoughts (or code).

Feel free to reach out for more help or details.