Aqueous kinetics

Step 1 - Fe\(^{2+}\) oxidation with dissolved O\(_2\)

TITLE Fe oxidation with O2

RUNTIME
time_units           seconds
timestep_max         10000
timestep_init        1e-7
database             ../../CrunchDatabase_ThermoChimie_v12a.dbs
master_variable      Fe+2
screen_output        100
END

DISCRETIZATION 
distance_units  meters
xzones          5 0.1  
yzones          1 1
zzones          1 1 
END

OPTIONS
Diffusion_Only true
END

OUTPUT
time_units              seconds
time_series_interval    1
spatial_profile         10000 
time_series_at_node     RedoxKinetics.out   1 1 1
plot_vtkfile            false
plot_xyzfile            false
time_series_print       all false
time_series_print       pH true
time_series_print       tot_aqueous true
END

TEMPERATURE
set_temperature      25.0
END

INITIAL_CONDITIONS
Batch  1-5 1-1 1-1
END

BOUNDARY_CONDITIONS
Closed  Batch  0-0 1-1 1-1
Closed  Batch  6-6 1-1 1-1
END


PRIMARY_SPECIES
H2O
H+
Na+
Cl-
Fe+2
Fe+3
O2
END

SECONDARY_SPECIES 
FeCl3
OH-    
Fe(OH)+
Fe(OH)3                                                          
END

AQUEOUS_KINETICS 
Fe_O2
-stoichiometry -1.000 Fe+2 -0.25 O2 -1 H+ +1.000 Fe+3 +0.5 H2O 
-rate(25C) 5   
-Dependence Fe+2 1 O2 1  
-FreeEnergyDependence 1 8 1

Fe_O2_high_pH
-stoichiometry -1.000 Fe(OH)+ -0.25 O2 -2 H+ +1.000 Fe+3 +1.5 H2O  
-rate(25C) -8     
-Dependence Fe(OH)+ 1 O2 1  
-FreeEnergyDependence 1 5 1

END

Condition Batch
units mmol/kg
temperature      25.0
pH    7
Cl-   100
Na+   charge
Fe+2  0.1
Fe+3  1e-3
O2    0.025
set_porosity       0.9 
END

Step 2 - Tritium radioactive decay

TITLE Tritium radioactive decay

RUNTIME
time_units           seconds
timestep_max         864000
timestep_init        1e-7
database             ../../CrunchDatabase_ThermoChimie_v12a.dbs
master_variable      HTO
screen_output        100
END

DISCRETIZATION 
distance_units  meters
xzones          5 0.1  
yzones          1 0.1
zzones          1 0.1 
END

OPTIONS
Diffusion_Only true
END

OUTPUT
time_units              years
time_series_interval    1
spatial_profile         36.9 
time_series_at_node     RadioactiveDecay.out   2 1 1
time_series_output      12.3
plot_vtkfile            false
plot_xyzfile            false
time_series_print       all false
time_series_print       tot_aqueous true
END

TEMPERATURE
set_temperature      25.0
END

INITIAL_CONDITIONS
Batch  1-5 1-1 1-1
END

BOUNDARY_CONDITIONS
Closed  Batch  0-0 1-1 1-1
Closed  Batch  6-6 1-1 1-1
END


PRIMARY_SPECIES
H2O
H+
Na+
Cl-
HTO
He
END

SECONDARY_SPECIES 
OH-                                                             
END

AQUEOUS_KINETICS 
HTO_Decay
-stoichiometry -1.000 HTO +1.000 He 
-NoCheck true
-rate(25C) -8.7486   ! T1/2 = 12.32 years of 365 days  rate = LN(2)/T1/2 ! in mol / kgw / s
-Dependence conc_HTO 1  
END

Condition Batch
units mmol/kg
temperature      25.0
pH    7
Cl-   100
Na+   charge
HTO   1e-6
He    1e-30  
END