Catalytic Partial OXidation of methane

Reproducable scripts that go with my CPOX paper: Automated Mechanism Generation Using Linear Scaling Relationships and Sensitivity Analyses applied to Catalytic Partial Oxidation of Methane

Emily J. Mazeau, Priyanka Satpute, Katrin Blondal, C. Franklin Goldsmith, Richard H. West

The rh folder corresponds to simulations on Rh(111), the paper's "base" case

All RMG input files are up to date with the 3.0 release of RMG-Py and RMG-database, found at https://github.com/ReactionMechanismGenerator

• input.py is the RMG input file
• simulations.py runs the Cantera simulations and sensitivity analyses
• plot-<size>-grid makes volcano plots

large-grid and small-grid contain the individual RMG and Cantera simulations for every metal

base-large-grid and base-small-grid contain volcano plots for the non-perturbed results of interest

sensitivities-large-grid and sensitivities-small-grid contain volcano plots for each individual reaction

other-figures contains other figures from the paper