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calcite_precipitation.i
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calcite_precipitation.i
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# Example of batch reaction of calcium (Ca++) and bicarbonate (HCO3-) precipitation
# to form calcite (CaCO3).
#
# The reaction network considered is as follows:
# Aqueous equilibrium reactions:
# a) H+ + HCO3- = CO2(aq), Keq = 10^(6.341)
# b) HCO3- = H+ + CO3--, Keq = 10^(-10.325)
# c) Ca++ + HCO3- = H+ + CaCO3(aq), Keq = 10^(-7.009)
# d) Ca++ + HCO3- = CaHCO3+, Keq = 10^(-0.653)
# e) Ca++ = H+ + CaOh+, Keq = 10^(-12.85)
# f) - H+ = OH-, Keq = 10^(-13.991)
#
# Kinetic reactions
# g) Ca++ + HCO3- = H+ + CaCO3(s), A = 0.461 m^2/L, k = 6.456542e-2 mol/m^2 s,
# Keq = 10^(1.8487)
#
# The primary chemical species are H+, HCO3- and Ca++.
[Mesh]
type = GeneratedMesh
dim = 2
[]
[Variables]
[./ca++]
initial_condition = 2.0e-2
[../]
[./h+]
initial_condition = 1.0e-8
[../]
[./hco3-]
initial_condition = 1.0e-2
[../]
[]
[AuxVariables]
[./caco3_s]
[../]
[./ph]
[../]
[]
[AuxKernels]
[./ph]
type = PHAux
h_conc = h+
variable = ph
[../]
[]
[ReactionNetwork]
[./AqueousEquilibriumReactions]
primary_species = 'ca++ hco3- h+'
secondary_species = 'co2_aq co3-- caco3_aq cahco3+ caoh+ oh-'
reactions = 'h+ + hco3- = co2_aq 6.3447,
hco3- - h+ = co3-- -10.3288,
ca++ + hco3- - h+ = caco3_aq -7.0017,
ca++ + hco3- = cahco3+ -1.0467,
ca++ - h+ = caoh+ -12.85,
- h+ = oh- -13.9951'
[../]
[./SolidKineticReactions]
primary_species = 'ca++ hco3- h+'
kin_reactions = 'ca++ + hco3- - h+ = caco3_s'
secondary_species = caco3_s
log10_keq = 1.8487
reference_temperature = 298.15
system_temperature = 298.15
gas_constant = 8.314
specific_reactive_surface_area = 0.1
kinetic_rate_constant = 1e-6
activation_energy = 1.5e4
[../]
[]
[Kernels]
[./ca++_ie]
type = PrimaryTimeDerivative
variable = ca++
[../]
[./h+_ie]
type = PrimaryTimeDerivative
variable = h+
[../]
[./hco3-_ie]
type = PrimaryTimeDerivative
variable = hco3-
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = 'porosity diffusivity'
prop_values = '0.25 1e-9'
[../]
[]
[Executioner]
type = Transient
solve_type = PJFNK
end_time = 100
dt = 10
nl_abs_tol = 1e-12
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
[Postprocessors]
[./h+]
type = ElementIntegralVariablePostprocessor
variable = h+
execute_on = 'initial timestep_end'
[../]
[./ca++]
type = ElementIntegralVariablePostprocessor
variable = ca++
execute_on = 'initial timestep_end'
[../]
[./hco3-]
type = ElementIntegralVariablePostprocessor
variable = hco3-
execute_on = 'initial timestep_end'
[../]
[./co2_aq]
type = ElementIntegralVariablePostprocessor
variable = co2_aq
execute_on = 'initial timestep_end'
[../]
[./oh-]
type = ElementIntegralVariablePostprocessor
variable = oh-
execute_on = 'initial timestep_end'
[../]
[./co3--]
type = ElementIntegralVariablePostprocessor
variable = co3--
execute_on = 'initial timestep_end'
[../]
[./caco3_aq]
type = ElementIntegralVariablePostprocessor
variable = caco3_aq
execute_on = 'initial timestep_end'
[../]
[./caco3_s]
type = ElementIntegralVariablePostprocessor
variable = caco3_s
execute_on = 'initial timestep_end'
[../]
[./ph]
type = ElementIntegralVariablePostprocessor
variable = ph
execute_on = 'initial timestep_end'
[../]
[./calcite_vf]
type = TotalMineralVolumeFraction
variable = caco3_s
molar_volume = 36.934e-6
[../]
[]
[Outputs]
perf_graph = true
csv = true
[]