VlachosGroup / openmkm

Opensource software to model heterogeneous catalytic reactions. Based on Cantera
MIT License
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Species Production Rate output overhaul #54

Closed skasiraj closed 1 year ago

skasiraj commented 1 year ago

Currently, OpenMKM only prints net production rate of species (both gas and surface species), due to reactions occuring on the surface phase. OpenMKM does't print production rate of species due to gas-phase reactions. Gas-Phase production rates are important and provide valuable insight. This behaviour is inconsistent with CHEMKIN.

Resolution:

  1. OpenMKM should write independent production rate files for reactions occuring in each phase, i.e.,

    • gas_sdot_ss/surf_sdot_ss (for net production of gas/surface species from surface reactions)
    • gas_gdot_ss (for net production of gas species from gas-phase reactions)
  2. Alternatively, OpenMKM could follow CHEMKIN convention and print just two files species_sdot (combination of gas and surf sdot) and species_gdot which is just gas_gdot.