111 lines
3.8 KiB
Text
111 lines
3.8 KiB
Text
units(length = "cm", time = "s", quantity = "mol", act_energy = "J/mol")
|
|
|
|
enable_motz_wise()
|
|
|
|
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')
|
|
)
|
|
|
|
ideal_interface(name = "Pt_surf",
|
|
elements = " Pt H O C ",
|
|
species = """ ptcombust: 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')
|
|
)
|
|
|
|
# Reaction 1
|
|
surface_reaction("H2 + 2 PT(S) => 2 H(S)", [4.45790E+10, 0.5, 0],
|
|
order = "PT(S):1")
|
|
|
|
# Reaction 2
|
|
surface_reaction( "2 H(S) => H2 + 2 PT(S)",
|
|
Arrhenius(3.70000E+21, 0, 67400,
|
|
coverage = ['H(S)', 0.0, 0.0, -6000.0]))
|
|
|
|
# Reaction 3
|
|
surface_reaction( "H + PT(S) => H(S)", stick(1.00000E+00, 0, 0))
|
|
|
|
# Reaction 4
|
|
surface_reaction( "O2 + 2 PT(S) => 2 O(S)", Arrhenius(1.80000E+21, -0.5, 0),
|
|
options = 'duplicate')
|
|
|
|
# Reaction 5
|
|
surface_reaction( "O2 + 2 PT(S) => 2 O(S)", stick(2.30000E-02, 0, 0, motz_wise=False),
|
|
options = 'duplicate')
|
|
|
|
# Reaction 6
|
|
surface_reaction( "2 O(S) => O2 + 2 PT(S)",
|
|
Arrhenius(3.70000E+21, 0, 213200,
|
|
coverage = ['O(S)', 0.0, 0.0, -60000.0]) )
|
|
|
|
# Reaction 7
|
|
surface_reaction( "O + PT(S) => O(S)", stick(1.00000E+00, 0, 0))
|
|
|
|
# Reaction 8
|
|
surface_reaction( "H2O + PT(S) => H2O(S)", stick(7.50000E-01, 0, 0))
|
|
|
|
# Reaction 9
|
|
surface_reaction( "H2O(S) => H2O + PT(S)", [1.00000E+13, 0, 40300])
|
|
|
|
# Reaction 10
|
|
surface_reaction( "OH + PT(S) => OH(S)", stick(1.00000E+00, 0, 0, motz_wise=True))
|
|
|
|
# Reaction 11
|
|
surface_reaction( "OH(S) => OH + PT(S)", [1.00000E+13, 0, 192800])
|
|
|
|
# Reaction 12
|
|
surface_reaction( "H(S) + O(S) <=> OH(S) + PT(S)", [3.70000E+21, 0, 11500])
|
|
|
|
# Reaction 13
|
|
surface_reaction( "H(S) + OH(S) <=> H2O(S) + PT(S)", [3.70000E+21, 0, 17400])
|
|
|
|
# Reaction 14
|
|
surface_reaction( "OH(S) + OH(S) <=> H2O(S) + O(S)", [3.70000E+21, 0, 48200])
|
|
|
|
# Reaction 15
|
|
surface_reaction( "CO + PT(S) => CO(S)", [1.61800E+20, 0.5, 0],
|
|
order = "PT(S):2")
|
|
|
|
# Reaction 16
|
|
surface_reaction( "CO(S) => CO + PT(S)", [1.00000E+13, 0, 125500])
|
|
|
|
# Reaction 17
|
|
surface_reaction( "CO2(S) => CO2 + PT(S)", [1.00000E+13, 0, 20500])
|
|
|
|
# Reaction 18
|
|
surface_reaction( "CO(S) + O(S) => CO2(S) + PT(S)", [3.70000E+21, 0, 105000])
|
|
|
|
# Reaction 19
|
|
surface_reaction( "CH4 + 2 PT(S) => CH3(S) + H(S)", [4.63340E+20, 0.5, 0],
|
|
order = "PT(S):2.3")
|
|
|
|
# Reaction 20
|
|
surface_reaction( "CH3(S) + PT(S) => CH2(S)s + H(S)",
|
|
[3.70000E+21, 0, 20000])
|
|
|
|
# Reaction 21
|
|
surface_reaction( "CH2(S)s + PT(S) => CH(S) + H(S)", [3.70000E+21, 0, 20000])
|
|
|
|
# Reaction 22
|
|
surface_reaction( "CH(S) + PT(S) => C(S) + H(S)", [3.70000E+21, 0, 20000])
|
|
|
|
# Reaction 23
|
|
surface_reaction( "C(S) + O(S) => CO(S) + PT(S)", [3.70000E+21, 0, 62800])
|
|
|
|
# Reaction 24
|
|
surface_reaction( "CO(S) + PT(S) => C(S) + O(S)", [1.00000E+18, 0, 184000])
|