Analysis tools

In general, CatINT includes two main tools for analyzing the results of the simulation:

• $CATINT/tools/plotting_catint.py
• $CATINT/tools/plotting_catmap.py

plotting_catmap.py

$CATINT/tools/plotting_catmap.py reads the results from the catmap_output folder and plots the current densities, coverages and degree of rate control. It supports also the comparison with experimental data, that is contained in the $CATINT/data/[reaction]/CSV folder.

plotting_catint.py

$CATINT/tools/plotting_catint.py reads the results from the comsol_results_? folder and plots all desired variables. Currently, CatINT supports a range of variables to be plotted. In general, for a variable named surface_[variable], the variable is plotted at the reaction plane at a potential specified via --desc (maps to closest actually calculated potential). In all other cases, the variable is just plotted as a function of space (x):

• properties (--prop) supporting reaction plane (prepend surface_) and spatial plot:

  • concentration: Concentrations of all species
  • activity: Activities of all species
  • activity_coefficient: Activity coefficients of all species
  • efield: Electric field
  • potential: Electrostatic potential
  • charge_density: Charge density
  • pH: pH calculated using the proton activity (if in species list, otherwise the hydroxide activity)

• Other supported properties are:

  • electrode_current_density: Partial current density of all products, should give the same results as the plotting of the catmap_output data using the $CATINT/tools/plotting_catmap.py script
  • pKw: The water self-dissociation product at the reaction plane as a function of potential
  • concentration_at_x: Plot the concentrations of species at a specified distance x (specified using ``--xfixed)

Also remember to set the potential scale correctly by specifying --scale RHE/SHE.