A NEW CHALLENGE ENCOUNTERED : Forward & Backward rates and their consistency (Kinetics/Catalysis)

[ToyeseOyegoke]

Topic

General area which your question is related to.

• [ ] Running an RMG job
• [ ] Using RMG API
• [ ] Reaction Kinetics Consistency for Surface Reactor Model Calculation (Catalysis)

Context

A NEW CHALLENGE ENCOUNTERED : Forward & Backward rates andtheir consistency

Question

We encountered an issue on the use of forward/backward rate constants and choice of pre-factor use in the rate constants expression when preparing a reaction.py file for running a microkinetics simulation on RMG. Details of what we did and our observations are presented in the attached report (you can find them below). Could you please give us your expert opinion on what should be done to obtain consistent results?

Our report for demonstrating the challenge encountered: RMG-REPORT.pdf

Case 1 rmg file used in the report test-0001(298K+no_Co).zip

Case 2 rmg file used in the report test-0001(298K+Co).zip

Installation Information

Describe your installation method and system information if applicable.

• OS (include version if known): Ubuntu 18
• Installation method: installation from source, with anaconda
• RMG version information:
  • RMG-Py: git clone https://github.com/ReactionMechanismGenerator/RMG-Py.git
  • RMG-database: git clone https://github.com/ReactionMechanismGenerator/RMG-database.git

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