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ReactionMechanismGenerator
The database of chemical parameters used with Reaction Mechanism Generator
In `/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted` we have ``` entry( index = 30, label = "H2OX + OX HOX + HOX", kinetics = SurfaceArrhenius( A=(1.0E20, 'cm^2/(mol*s)'), n = 0, Ea=(90500, 'J/mol'), Tmin = (200,...
Adding and/or modifying thermo groups in the database can have unintended consequences for molecules outside a training or test set. This problem often arises with "supergroups" (groups that include neighborhood...
This is a WIP PR to add kinetic data from cat hub (https://www.catalysis-hub.org)
In H abstraction training, there is at least on example where a reaction is specified in both the forward and reverse directions, but the kinetics are inconsistent with the thermo....
Generated tree for Cyclic Ether Formation family. This is generated following the guidance of RMG developer hour (Jun 7, 2021). Note: - Previously, this family only supports reactions for 3,...
New training reactions from my calculation at CBS-QB3 level of theory with 1D separable hindered rotor approximation by me (@xiaoruiDong) were added. All original and intermediate files are included in...
- **Purpose**: Adding more surface training data into kinetic families. - **Method**: - Processing the new libraries by using the script in David's RMG-Py branch [add_training_reactions](https://github.com/ReactionMechanismGenerator/RMG-Py/tree/add_training_reactions) (RMG-Py/ipython/kinetics_library_to_training.ipynb) - Adding the...
Inspired by [this paper](https://doi.org/10.1116/1.4903225), NO oxidation can proceed by 1. ```NO* + O* NO2* ``` Langmuir–Hinshelwood Mechanism(LHM) 2. ```NOgas + O* NO2* ``` Eley–Rideal Mechanism (ERM) This paper also proposed...
I was running RMG calculation on a mixture of molecular nitrogen, methane and water at very high temperature and low pressure ranges to see any growth kinetics (formation of PAHs...
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The database of chemical parameters used with Reaction Mechanism Generator