radis.tools.gascomp module

Determine gas mixture composition under chemical equilibrium using CANTERA.


get_eq_mole_fraction(initial_mixture, T_K, p_Pa)[source]

Calculates chemical equilibrium mole fraction at temperature T, using the CANTERA equilibrate() function.

The calculation uses the default GRI3.0 mechanism, which was designed to model natural gas combustion, including NO formation and reburn chemistry. See GRI 3.0.

When using, cite the [CANTERA] package.

Parameters
  • initial_mixture (str) –

    Gas composition. Example:

    'N2:0.79, O2:0.21, CO2:363e-6'
    

    Or:

    'CO2:1'
    
  • T_K (float (K)) – temperature (Kelvin) to calculate equilibrium

  • P_Pa (float (Pa)) – temperature (Pascal) to calculate equilibrium

Examples

Calculate equilibrium mixture of CO2 at 2000 K, 1 atm:

get_eq_mole_fraction('CO2:1', 2000, 101325)

>>> {'C': 1.7833953335281855e-19,
    'CO': 0.01495998583472384,
    'CO2': 0.9775311634424326,
    'O': 5.7715610124613225e-05,
    'O2': 0.007451135112719029}

References

[CANTERA]