Backend Version
The RMG-website provides an interface for accessing useful functions in RMG-Py and RMG-database.
Git repositories for these projects can be found at the Reaction Mechanism Generator Github.
The current Git commits on which the website is operating are as follows:
| Repository | Commit | Date |
|---|---|---|
| RMG-Py | a027e42d834ab3b1be7ecb351844902ae22e02cb Merge pull request #2647 from donerancl/resonance_structure_bug Update resonance structure generation function to skip CuttingLabel correctly |
Thu, 18 Apr 2024 13:32:17 -0400 |
| RMG-database | 8825a0c32875844ade5381ce64fe1b400933fc23 Merge PR #646 to update bidentate surface reaction families. @bjkreitz writes: I updated the BEP rate rules and training reactions for the following bidentate reaction families Surface_Dissociation, Surface_Bidentate_Dissociation, Surface_Dissociation_to_Bidentate, Surface_vdW_to_Bidentate based on new data that we published in our latest paper DOI: 10.1039/d3dd00184a. The original data compiled by Katrin was in the modified Arrhenius format, but a regular Arrhenius format has a sufficient accuracy and makes the manual evaluation of the microkinetics easier. Accordingly, I changed the training reaction format. I also added comments to the training reactions and rate rules to point to the publication. Kirk reviewed: I looked through the new values and they all seem to match up with what is in the paper. Additionally I ran a mechanism with both the main branch and this branch for the dehydrogenation reaction that was outlined in the paper. I used 5% CH3CH3, and 95% N2, and ran until a conversion of 0.1 was reached. Both core models were very similar, only differing by one species, and their thermo values stayed the same as expected. When looking at the reactions, both models had at least one reaction from each of these 6 reaction families. The new model generated 22 reactions that were within these 6 families, and the old model generated 24 reactions within these families. The reactions found were identical except for the old model having 2 extra. As expected the heats of reaction did not change. Also the rates of reaction changed by very little; when looking at log10, the differences were under 0.5. Chris reviewed: This looks good. I ran the attached example, using the compare tool it looks like the changes aren't huge. Where they are different, the bidentate-forming reactions are generally a little slower (which is a good thing, I think the general feeling was they were too fast before). |
Fri, 12 Apr 2024 15:17:14 -0400 |
| RMG-website | b13d562c2d45e2e3d85df26c6ae496b4d9a63685 Merge pull request #278 from ReactionMechanismGenerator/update_docs Update RMG website with 2023 May workshop materials |
Thu, 18 Apr 2024 10:37:39 -0400 |