Revision as of 23:20, 29 January 2014

Main Cantera page on CTI files: Cantera/CTI Files

Phase Specification

Each phase that is used in a problem must be specified in the input file.

Multiple types of phases have multiple types of input file entries.

Any phase must specify the following information:

Phase type
Phase name
Elements in phase
Species in phase
Reactions in phase
Kinetics model in phase
Transport model in phase
Initial state of phase
Phase options

Phase Type

There are a couple of valid phase types.

Phase Name

ideal_gas(name = "gas",
         elements = "O H C N Ar",
         species = """gri30: H2      H       O       O2      OH      
                             H2O     HO2     H2O2 
         C       CH      CH2     CH2(S)  CH3     CH4     CO      CO2     
         HCO     CH2O    CH2OH   CH3O    CH3OH   C2H     C2H2    C2H3    
         C2H4    C2H5    C2H6    HCCO    CH2CO   HCCOH AR N2""",
          transport = 'Mix',
          reactions = 'gri30: all',
          options = ['skip_undeclared_elements',
                     'skip_undeclared_species'],
          initial_state = state(temperature = 300.0, pressure = OneAtm,
                                mole_fractions = 'CH4:0.095, O2:0.21, AR:0.79')
          )

Gas Phase

Specification of a gas phase requires

Gas Phase Example

ideal_gas(name = "gas",
         elements = "O H C N Ar",
         species = """gri30: H2      H       O       O2      OH      
                             H2O     HO2     H2O2 
         C       CH      CH2     CH2(S)  CH3     CH4     CO      CO2     
         HCO     CH2O    CH2OH   CH3O    CH3OH   C2H     C2H2    C2H3    
         C2H4    C2H5    C2H6    HCCO    CH2CO   HCCOH AR N2""",
          transport = 'Mix',
          reactions = 'gri30: all',
          options = ['skip_undeclared_elements',
                     'skip_undeclared_species'],
          initial_state = state(temperature = 300.0, pressure = OneAtm,
                                mole_fractions = 'CH4:0.095, O2:0.21, AR:0.79')
          )

Gas Phase Code

Info goes here.

Interface (Surface)

Surface Phase Example

ideal_interface(name = "Pt_surf",
                elements = " Pt  H  O  C ",
                species = """ PT(S) H(S)
 H2O(S)  OH(S)  CO(S)  CO2(S)  CH3(S)
                CH2(S)s  CH(S)  C(S)  O(S) """,
                phases = "gas",
                site_density = 2.7063e-9,
                reactions = "all",
                initial_state = state(temperature = 900.0,
                                      coverages = 'O(S):0.0, PT(S):0.5, H(S):0.5')
                )

Surface Phase Code