- variableThe name of the variable that this residual object operates on
C++ Type:NonlinearVariableName
Unit:(no unit assumed)
Controllable:No
Description:The name of the variable that this residual object operates on
PrimaryTimeDerivative
Derivative of primary species concentration wrt time
Derivative of concentration of the primary species wrt time. Implements the weak form of where is porosity.
Input Parameters
- blockThe list of blocks (ids or names) that this object will be applied
C++ Type:std::vector<SubdomainName>
Controllable:No
Description:The list of blocks (ids or names) that this object will be applied
- displacementsThe displacements
C++ Type:std::vector<VariableName>
Unit:(no unit assumed)
Controllable:No
Description:The displacements
- lumpingFalseTrue for mass matrix lumping, false otherwise
Default:False
C++ Type:bool
Controllable:No
Description:True for mass matrix lumping, false otherwise
- matrix_onlyFalseWhether this object is only doing assembly to matrices (no vectors)
Default:False
C++ Type:bool
Controllable:No
Description:Whether this object is only doing assembly to matrices (no vectors)
Optional Parameters
- absolute_value_vector_tagsThe tags for the vectors this residual object should fill with the absolute value of the residual contribution
C++ Type:std::vector<TagName>
Controllable:No
Description:The tags for the vectors this residual object should fill with the absolute value of the residual contribution
- extra_matrix_tagsThe extra tags for the matrices this Kernel should fill
C++ Type:std::vector<TagName>
Controllable:No
Description:The extra tags for the matrices this Kernel should fill
- extra_vector_tagsThe extra tags for the vectors this Kernel should fill
C++ Type:std::vector<TagName>
Controllable:No
Description:The extra tags for the vectors this Kernel should fill
- matrix_tagssystem timeThe tag for the matrices this Kernel should fill
Default:system time
C++ Type:MultiMooseEnum
Options:nontime, system, time
Controllable:No
Description:The tag for the matrices this Kernel should fill
- vector_tagstimeThe tag for the vectors this Kernel should fill
Default:time
C++ Type:MultiMooseEnum
Options:nontime, time
Controllable:No
Description:The tag for the vectors this Kernel should fill
Contribution To Tagged Field Data Parameters
- control_tagsAdds user-defined labels for accessing object parameters via control logic.
C++ Type:std::vector<std::string>
Controllable:No
Description:Adds user-defined labels for accessing object parameters via control logic.
- diag_save_inThe name of auxiliary variables to save this Kernel's diagonal Jacobian contributions to. Everything about that variable must match everything about this variable (the type, what blocks it's on, etc.)
C++ Type:std::vector<AuxVariableName>
Unit:(no unit assumed)
Controllable:No
Description:The name of auxiliary variables to save this Kernel's diagonal Jacobian contributions to. Everything about that variable must match everything about this variable (the type, what blocks it's on, etc.)
- enableTrueSet the enabled status of the MooseObject.
Default:True
C++ Type:bool
Controllable:Yes
Description:Set the enabled status of the MooseObject.
- implicitTrueDetermines whether this object is calculated using an implicit or explicit form
Default:True
C++ Type:bool
Controllable:No
Description:Determines whether this object is calculated using an implicit or explicit form
- save_inThe name of auxiliary variables to save this Kernel's residual contributions to. Everything about that variable must match everything about this variable (the type, what blocks it's on, etc.)
C++ Type:std::vector<AuxVariableName>
Unit:(no unit assumed)
Controllable:No
Description:The name of auxiliary variables to save this Kernel's residual contributions to. Everything about that variable must match everything about this variable (the type, what blocks it's on, etc.)
- search_methodnearest_node_connected_sidesChoice of search algorithm. All options begin by finding the nearest node in the primary boundary to a query point in the secondary boundary. In the default nearest_node_connected_sides algorithm, primary boundary elements are searched iff that nearest node is one of their nodes. This is fast to determine via a pregenerated node-to-elem map and is robust on conforming meshes. In the optional all_proximate_sides algorithm, primary boundary elements are searched iff they touch that nearest node, even if they are not topologically connected to it. This is more CPU-intensive but is necessary for robustness on any boundary surfaces which has disconnections (such as Flex IGA meshes) or non-conformity (such as hanging nodes in adaptively h-refined meshes).
Default:nearest_node_connected_sides
C++ Type:MooseEnum
Options:nearest_node_connected_sides, all_proximate_sides
Controllable:No
Description:Choice of search algorithm. All options begin by finding the nearest node in the primary boundary to a query point in the secondary boundary. In the default nearest_node_connected_sides algorithm, primary boundary elements are searched iff that nearest node is one of their nodes. This is fast to determine via a pregenerated node-to-elem map and is robust on conforming meshes. In the optional all_proximate_sides algorithm, primary boundary elements are searched iff they touch that nearest node, even if they are not topologically connected to it. This is more CPU-intensive but is necessary for robustness on any boundary surfaces which has disconnections (such as Flex IGA meshes) or non-conformity (such as hanging nodes in adaptively h-refined meshes).
- seed0The seed for the master random number generator
Default:0
C++ Type:unsigned int
Controllable:No
Description:The seed for the master random number generator
- use_displaced_meshFalseWhether or not this object should use the displaced mesh for computation. Note that in the case this is true but no displacements are provided in the Mesh block the undisplaced mesh will still be used.
Default:False
C++ Type:bool
Controllable:No
Description:Whether or not this object should use the displaced mesh for computation. Note that in the case this is true but no displacements are provided in the Mesh block the undisplaced mesh will still be used.
Advanced Parameters
- prop_getter_suffixAn optional suffix parameter that can be appended to any attempt to retrieve/get material properties. The suffix will be prepended with a '_' character.
C++ Type:MaterialPropertyName
Unit:(no unit assumed)
Controllable:No
Description:An optional suffix parameter that can be appended to any attempt to retrieve/get material properties. The suffix will be prepended with a '_' character.
- use_interpolated_stateFalseFor the old and older state use projected material properties interpolated at the quadrature points. To set up projection use the ProjectedStatefulMaterialStorageAction.
Default:False
C++ Type:bool
Controllable:No
Description:For the old and older state use projected material properties interpolated at the quadrature points. To set up projection use the ProjectedStatefulMaterialStorageAction.
Material Property Retrieval Parameters
Input Files
- (modules/chemical_reactions/test/tests/exceptions/extra_gamma.i)
- (modules/chemical_reactions/test/tests/aqueous_equilibrium/co2_h2o.i)
- (modules/chemical_reactions/test/tests/parser/kinetic_without_action.i)
- (modules/chemical_reactions/test/tests/jacobian/2species.i)
- (modules/chemical_reactions/test/tests/aqueous_equilibrium/2species_with_density.i)
- (modules/chemical_reactions/test/tests/aqueous_equilibrium/calcium_bicarbonate.i)
- (modules/chemical_reactions/test/tests/aqueous_equilibrium/2species_without_action.i)
- (modules/chemical_reactions/test/tests/exceptions/missing_gamma2.i)
- (modules/chemical_reactions/test/tests/exceptions/missing_gamma.i)
- (modules/chemical_reactions/test/tests/aqueous_equilibrium/1species_without_action.i)
- (modules/chemical_reactions/test/tests/parser/kinetic_action.i)
- (modules/chemical_reactions/test/tests/exceptions/missing_sto2.i)
- (modules/chemical_reactions/test/tests/aqueous_equilibrium/2species.i)
- (modules/chemical_reactions/test/tests/exceptions/missing_sto3.i)
- (modules/chemical_reactions/test/tests/parser/equilibrium_action.i)
- (modules/chemical_reactions/test/tests/jacobian/2species_equilibrium.i)
- (modules/chemical_reactions/test/tests/exceptions/missing_sto.i)
- (modules/chemical_reactions/test/tests/solid_kinetics/2species.i)
- (modules/chemical_reactions/test/tests/solid_kinetics/calcite_dissolution.i)
- (modules/chemical_reactions/test/tests/aqueous_equilibrium/1species.i)
- (modules/chemical_reactions/test/tests/jacobian/2species_equilibrium_with_density.i)
- (modules/chemical_reactions/test/tests/solid_kinetics/2species_without_action.i)
- (modules/chemical_reactions/test/tests/exceptions/extra_sto.i)
- (modules/chemical_reactions/test/tests/aqueous_equilibrium/water_dissociation.i)
- (modules/chemical_reactions/test/tests/solid_kinetics/calcite_precipitation.i)
- (modules/chemical_reactions/examples/calcium_bicarbonate/calcium_bicarbonate.i)
- (modules/chemical_reactions/test/tests/kinetic_rate/arrhenius.i)
- (modules/chemical_reactions/test/tests/aqueous_equilibrium/2species_eqaux.i)
- (modules/chemical_reactions/test/tests/parser/equilibrium_without_action.i)
(modules/chemical_reactions/test/tests/exceptions/extra_gamma.i)
# Additional activity coefficient in AqueousEquilibriumRxnAux AuxKernel
[Mesh]
type = GeneratedMesh
dim = 2
[]
[Variables]
[./a]
[../]
[./b]
[../]
[]
[AuxVariables]
[./c]
[../]
[./gamma_a]
[../]
[./gamma_b]
[../]
[./gamma_c]
[../]
[]
[AuxKernels]
[./c]
type = AqueousEquilibriumRxnAux
variable = c
v = 'a b'
gamma_v = 'gamma_a gamma_b gamma_c'
sto_v = '1 1'
log_k = 1
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./b_ie]
type = PrimaryTimeDerivative
variable = b
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = porosity
prop_values = 0.2
[../]
[]
[Executioner]
type = Transient
end_time = 1
[]
(modules/chemical_reactions/test/tests/aqueous_equilibrium/co2_h2o.i)
# Batch CO2 - H2O equilibrium reaction at 25C
#
# Aqueous equilibrium reactions:
# a) H+ + HCO3- = CO2(aq), Keq = 10^(6.3447)
# b) HCO3- = H+ + CO3--, Keq = 10^(-10.3288)
# c) - H+ = OH-, Keq = 10^(-13.9951)
#
# The primary chemical species are h+ and hco3-, and the secondary equilibrium
# species are CO2(aq), CO3-- and OH-
[Mesh]
type = GeneratedMesh
dim = 2
[]
[AuxVariables]
[./ph]
[../]
[./total_h+]
[../]
[./total_hco3-]
[../]
[]
[AuxKernels]
[./ph]
type = PHAux
variable = ph
h_conc = h+
[../]
[./total_h+]
type = TotalConcentrationAux
variable = total_h+
primary_species = h+
v = 'oh- co3-- co2_aq'
sto_v = '-1 1 1'
[../]
[./total_hco3-]
type = TotalConcentrationAux
variable = total_hco3-
primary_species = hco3-
v = 'co2_aq co3--'
sto_v = '1 1'
[../]
[]
[Variables]
[./h+]
initial_condition = 1e-5
[../]
[./hco3-]
initial_condition = 1e-5
[../]
[]
[ReactionNetwork]
[./AqueousEquilibriumReactions]
primary_species = 'hco3- h+'
secondary_species = 'co2_aq co3-- oh-'
reactions = 'hco3- + h+ = co2_aq 6.3447,
hco3- - h+ = co3-- -10.3288,
- h+ = oh- -13.9951'
[../]
[]
[Kernels]
[./h+_ie]
type = PrimaryTimeDerivative
variable = h+
[../]
[./hco3-_ie]
type = PrimaryTimeDerivative
variable = hco3-
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = 'diffusivity porosity conductivity'
prop_values = '1e-7 0.25 1.0'
[../]
[]
[Executioner]
type = Transient
solve_type = PJFNK
nl_abs_tol = 1e-12
end_time = 1
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
[Postprocessors]
[./h+]
type = ElementIntegralVariablePostprocessor
variable = h+
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'
[../]
[./co3--]
type = ElementIntegralVariablePostprocessor
variable = co3--
execute_on = 'initial timestep_end'
[../]
[./oh-]
type = ElementIntegralVariablePostprocessor
variable = oh-
execute_on = 'initial timestep_end'
[../]
[./ph]
type = ElementIntegralVariablePostprocessor
variable = ph
execute_on = 'initial timestep_end'
[../]
[./total_h+]
type = ElementIntegralVariablePostprocessor
variable = total_h+
execute_on = 'initial timestep_end'
[../]
[./total_hco3-]
type = ElementIntegralVariablePostprocessor
variable = total_hco3-
execute_on = 'initial timestep_end'
[../]
[]
[Outputs]
perf_graph = true
csv = true
[]
(modules/chemical_reactions/test/tests/parser/kinetic_without_action.i)
# Explicitly adds all Kernels and AuxKernels. Used to check that the
# SolidKineticReactions parser is working correctly
[Mesh]
type = GeneratedMesh
dim = 2
[]
[Variables]
[./a]
initial_condition = 0.1
[../]
[./b]
initial_condition = 0.1
[../]
[./c]
initial_condition = 0.1
[../]
[./d]
initial_condition = 0.1
[../]
[]
[AuxVariables]
[./m1]
[../]
[./m2]
[../]
[./m3]
[../]
[]
[AuxKernels]
[./m1]
type = KineticDisPreConcAux
variable = m1
v = 'a b'
sto_v = '1 1'
log_k = -8
r_area = 1
ref_kconst = 1e-8
e_act = 1e4
gas_const = 8.314
ref_temp = 298.15
sys_temp = 298.15
[../]
[./m2]
type = KineticDisPreConcAux
variable = m2
v = 'c d'
sto_v = '2 3'
log_k = -8
r_area = 2
ref_kconst = 2e-8
e_act = 2e4
gas_const = 8.314
ref_temp = 298.15
sys_temp = 298.15
[../]
[./m3]
type = KineticDisPreConcAux
variable = m3
v = 'a c'
sto_v = '1 -2'
log_k = -8
r_area = 3
ref_kconst = 3e-8
e_act = 3e4
gas_const = 8.314
ref_temp = 298.15
sys_temp = 298.15
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./b_ie]
type = PrimaryTimeDerivative
variable = b
[../]
[./c_ie]
type = PrimaryTimeDerivative
variable = c
[../]
[./d_ie]
type = PrimaryTimeDerivative
variable = d
[../]
[./a_kin]
type = CoupledBEKinetic
variable = a
v = 'm1 m3'
weight = '1 1'
[../]
[./b_kin]
type = CoupledBEKinetic
variable = b
v = m1
weight = 1
[../]
[./c_kin]
type = CoupledBEKinetic
variable = c
v = 'm2 m3'
weight = '2 -2'
[../]
[./d_kin]
type = CoupledBEKinetic
variable = d
v = m2
weight = 3
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = porosity
prop_values = 0.1
[../]
[]
[Executioner]
type = Transient
solve_type = PJFNK
end_time = 1
l_tol = 1e-10
nl_rel_tol = 1e-10
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
[Outputs]
file_base = kinetic_out
exodus = true
perf_graph = true
print_linear_residuals = true
[]
(modules/chemical_reactions/test/tests/jacobian/2species.i)
# Tests the Jacobian when no secondary species are present
[Mesh]
type = GeneratedMesh
dim = 2
nx = 2
ny = 2
[]
[Variables]
[./a]
order = FIRST
family = LAGRANGE
[../]
[./b]
order = FIRST
family = LAGRANGE
[../]
[./pressure]
order = FIRST
family = LAGRANGE
[../]
[]
[ICs]
[./pressure]
type = RandomIC
variable = pressure
max = 10
min = 1
[../]
[./a]
type = RandomIC
variable = a
max = 1
min = 0
[../]
[./b]
type = RandomIC
variable = b
max = 1
min = 0
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./a_diff]
type = PrimaryDiffusion
variable = a
[../]
[./a_conv]
type = PrimaryConvection
variable = a
p = pressure
[../]
[./b_ie]
type = PrimaryTimeDerivative
variable = b
[../]
[./b_diff]
type = PrimaryDiffusion
variable = b
[../]
[./b_conv]
type = PrimaryConvection
variable = b
p = pressure
[../]
[./pressure]
type = DarcyFluxPressure
variable = pressure
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = 'diffusivity conductivity porosity'
prop_values = '1e-4 1e-4 0.2'
[../]
[]
[Executioner]
type = Transient
solve_type = NEWTON
end_time = 1
[]
[Outputs]
perf_graph = true
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
(modules/chemical_reactions/test/tests/aqueous_equilibrium/2species_with_density.i)
# Simple equilibrium reaction example with fluid density and gravity included
# in calculation of the Darcy velocity. For details about reaction network,
# see documentation in 2species.i
[Mesh]
type = GeneratedMesh
dim = 2
nx = 10
[]
[Variables]
[./a]
order = FIRST
family = LAGRANGE
[./InitialCondition]
type = BoundingBoxIC
x1 = 0.0
y1 = 0.0
x2 = 1.0e-10
y2 = 1
inside = 1.0e-2
outside = 1.0e-10
[../]
[../]
[./b]
order = FIRST
family = LAGRANGE
[./InitialCondition]
type = BoundingBoxIC
x1 = 0.0
y1 = 0.0
x2 = 1.0e-10
y2 = 1
inside = 1.0e-2
outside = 1.0e-10
[../]
[../]
[./pressure]
order = FIRST
family = LAGRANGE
initial_condition = 1
[../]
[]
[ReactionNetwork]
[./AqueousEquilibriumReactions]
primary_species = 'a b'
reactions = '2a = pa2 2,
a + b = pab -2'
secondary_species = 'pa2 pab'
pressure = pressure
gravity = '-1 0 0'
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./a_diff]
type = PrimaryDiffusion
variable = a
[../]
[./a_conv]
type = PrimaryConvection
variable = a
p = pressure
gravity = '-1 0 0'
[../]
[./b_ie]
type = PrimaryTimeDerivative
variable = b
[../]
[./b_diff]
type = PrimaryDiffusion
variable = b
[../]
[./b_conv]
type = PrimaryConvection
variable = b
p = pressure
gravity = '-1 0 0'
[../]
[./p]
type = DarcyFluxPressure
variable = pressure
gravity = '-1 0 0'
[../]
[]
[BCs]
[./a_left]
type = DirichletBC
variable = a
preset = false
boundary = left
value = 1.0e-2
[../]
[./a_right]
type = ChemicalOutFlowBC
variable = a
boundary = right
[../]
[./b_left]
type = DirichletBC
variable = b
preset = false
boundary = left
value = 1.0e-2
[../]
[./b_right]
type = ChemicalOutFlowBC
variable = b
boundary = right
[../]
[./pleft]
type = DirichletBC
variable = pressure
preset = false
value = 2
boundary = left
[../]
[./pright]
type = DirichletBC
variable = pressure
preset = false
value = 1
boundary = right
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = 'diffusivity conductivity porosity density'
prop_values = '1e-4 1e-4 0.2 4'
[../]
[]
[Executioner]
type = Transient
solve_type = PJFNK
petsc_options_iname = '-pc_type -pc_hypre_type'
petsc_options_value = 'hypre boomeramg'
nl_rel_tol = 1e-12
start_time = 0.0
end_time = 100
dt = 10.0
[]
[Outputs]
exodus = true
perf_graph = true
print_linear_residuals = true
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
(modules/chemical_reactions/test/tests/aqueous_equilibrium/calcium_bicarbonate.i)
# Calcium (Ca++) and bicarbonate (HCO3-) batch equilibrium reaction at 25C
#
# Aqueous equilibrium reactions:
# a) H+ + HCO3- = CO2(aq), Keq = 10^(6.3447)
# b) HCO3- = H+ + CO3--, Keq = 10^(-10.3288)
# c) Ca++ + HCO3- = H+ + CaCO3(aq), Keq = 10^(-7.0017)
# d) Ca++ + HCO3- = CaHCO3+, Keq = 10^(1.0467)
# e) Ca++ = H+ + CaOH+, Keq = 10^(-12.85)
# c) - H+ = OH-, Keq = 10^(-13.9951)
# d)
#
# The primary chemical species are Ca++, H+ and HCO3-, and the secondary equilibrium
# species are CO2(aq), CO3--, CaCO3(aq), CaHCO3+, CaOH+ and OH-
[Mesh]
type = GeneratedMesh
dim = 2
[]
[AuxVariables]
[./ph]
[../]
[./total_ca++]
[../]
[./total_h+]
[../]
[./total_hco3-]
[../]
[]
[AuxKernels]
[./ph]
type = PHAux
variable = ph
h_conc = h+
[../]
[./total_ca++]
type = TotalConcentrationAux
variable = total_ca++
primary_species = ca++
v = 'caco3_aq cahco3+ caoh+'
sto_v = '1 1 1'
[../]
[./total_h+]
type = TotalConcentrationAux
variable = total_h+
primary_species = h+
v = 'co2_aq co3-- caco3_aq oh-'
sto_v = '1 -1 -1 -1'
[../]
[./total_hco3-]
type = TotalConcentrationAux
variable = total_hco3-
primary_species = hco3-
v = 'co2_aq co3-- caco3_aq cahco3+'
sto_v = '1 1 1 1'
[../]
[]
[Variables]
[./ca++]
initial_condition = 1.0e-5
[../]
[./h+]
initial_condition = 1.0e-5
[../]
[./hco3-]
initial_condition = 3.0e-5
[../]
[]
[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'
[../]
[]
[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 = 'diffusivity porosity conductivity'
prop_values = '1e-7 0.25 1.0'
[../]
[]
[Executioner]
type = Transient
solve_type = PJFNK
nl_abs_tol = 1e-12
end_time = 1
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
[Postprocessors]
[./ca++]
type = ElementIntegralVariablePostprocessor
variable = ca++
execute_on = 'initial timestep_end'
[../]
[./h+]
type = ElementIntegralVariablePostprocessor
variable = h+
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'
[../]
[./co3--]
type = ElementIntegralVariablePostprocessor
variable = co3--
execute_on = 'initial timestep_end'
[../]
[./caco3_aq]
type = ElementIntegralVariablePostprocessor
variable = caco3_aq
execute_on = 'initial timestep_end'
[../]
[./cahco3+]
type = ElementIntegralVariablePostprocessor
variable = cahco3+
execute_on = 'initial timestep_end'
[../]
[./caoh+]
type = ElementIntegralVariablePostprocessor
variable = caoh+
execute_on = 'initial timestep_end'
[../]
[./oh-]
type = ElementIntegralVariablePostprocessor
variable = oh-
execute_on = 'initial timestep_end'
[../]
[./ph]
type = ElementIntegralVariablePostprocessor
variable = ph
execute_on = 'initial timestep_end'
[../]
[./total_ca++]
type = ElementIntegralVariablePostprocessor
variable = total_ca++
execute_on = 'initial timestep_end'
[../]
[./total_hco3-]
type = ElementIntegralVariablePostprocessor
variable = total_hco3-
execute_on = 'initial timestep_end'
[../]
[./total_h+]
type = ElementIntegralVariablePostprocessor
variable = total_h+
execute_on = 'initial timestep_end'
[../]
[]
[Outputs]
perf_graph = true
csv = true
[]
(modules/chemical_reactions/test/tests/aqueous_equilibrium/2species_without_action.i)
# Simple equilibrium reaction example to illustrate the use of the AqueousEquilibriumReactions
# action.
# In this example, two primary species a and b are transported by diffusion and convection
# from the left of the porous medium, reacting to form two equilibrium species pa2 and pab
# according to the equilibrium reaction specified in the AqueousEquilibriumReactions block as:
#
# reactions = '2a = pa2 2
# a + b = pab -2'
#
# where the 2 is the weight of the equilibrium species, the 2 on the RHS of the first reaction
# refers to the equilibrium constant (log10(Keq) = 2), and the -2 on the RHS of the second
# reaction equates to log10(Keq) = -2.
#
# This example is identical to 2species.i, except that it explicitly includes all AuxKernels
# and Kernels that are set up by the action in 2species.i
[Mesh]
type = GeneratedMesh
dim = 2
nx = 10
[]
[Variables]
[./a]
order = FIRST
family = LAGRANGE
[./InitialCondition]
type = BoundingBoxIC
x1 = 0.0
y1 = 0.0
x2 = 1.0e-10
y2 = 1
inside = 1.0e-2
outside = 1.0e-10
[../]
[../]
[./b]
order = FIRST
family = LAGRANGE
[./InitialCondition]
type = BoundingBoxIC
x1 = 0.0
y1 = 0.0
x2 = 1.0e-10
y2 = 1
inside = 1.0e-2
outside = 1.0e-10
[../]
[../]
[]
[AuxVariables]
[./pressure]
order = FIRST
family = LAGRANGE
[../]
[./pa2]
[../]
[./pab]
[../]
[]
[AuxKernels]
[./pa2eq]
type = AqueousEquilibriumRxnAux
variable = pa2
v = a
sto_v = 2
log_k = 2
[../]
[./pabeq]
type = AqueousEquilibriumRxnAux
variable = pab
v = 'a b'
sto_v = '1 1'
log_k = -2
[../]
[]
[ICs]
[./pressure]
type = FunctionIC
variable = pressure
function = 2-x
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./a_diff]
type = PrimaryDiffusion
variable = a
[../]
[./a_conv]
type = PrimaryConvection
variable = a
p = pressure
[../]
[./b_ie]
type = PrimaryTimeDerivative
variable = b
[../]
[./b_diff]
type = PrimaryDiffusion
variable = b
[../]
[./b_conv]
type = PrimaryConvection
variable = b
p = pressure
[../]
[./a1eq]
type = CoupledBEEquilibriumSub
variable = a
log_k = 2
weight = 2
sto_u = 2
[../]
[./a1diff]
type = CoupledDiffusionReactionSub
variable = a
log_k = 2
weight = 2
sto_u = 2
[../]
[./a1conv]
type = CoupledConvectionReactionSub
variable = a
log_k = 2
weight = 2
sto_u = 2
p = pressure
[../]
[./a2eq]
type = CoupledBEEquilibriumSub
variable = a
v = b
log_k = -2
weight = 1
sto_v = 1
sto_u = 1
[../]
[./a2diff]
type = CoupledDiffusionReactionSub
variable = a
v = b
log_k = -2
weight = 1
sto_v = 1
sto_u = 1
[../]
[./a2conv]
type = CoupledConvectionReactionSub
variable = a
v = b
log_k = -2
weight = 1
sto_v = 1
sto_u = 1
p = pressure
[../]
[./b2eq]
type = CoupledBEEquilibriumSub
variable = b
v = a
log_k = -2
weight = 1
sto_v = 1
sto_u = 1
[../]
[./b2diff]
type = CoupledDiffusionReactionSub
variable = b
v = a
log_k = -2
weight = 1
sto_v = 1
sto_u = 1
[../]
[./b2conv]
type = CoupledConvectionReactionSub
variable = b
v = a
log_k = -2
weight = 1
sto_v = 1
sto_u = 1
p = pressure
[../]
[]
[BCs]
[./a_left]
type = DirichletBC
variable = a
boundary = left
value = 1.0e-2
[../]
[./a_right]
type = ChemicalOutFlowBC
variable = a
boundary = right
[../]
[./b_left]
type = DirichletBC
variable = b
boundary = left
value = 1.0e-2
[../]
[./b_right]
type = ChemicalOutFlowBC
variable = b
boundary = right
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = 'diffusivity conductivity porosity'
prop_values = '1e-4 1e-4 0.2'
[../]
[]
[Executioner]
type = Transient
solve_type = PJFNK
petsc_options_iname = '-pc_type -pc_hypre_type'
petsc_options_value = 'hypre boomeramg'
nl_abs_tol = 1e-12
start_time = 0.0
end_time = 100
dt = 10.0
[]
[Outputs]
file_base = 2species_out
exodus = true
perf_graph = true
print_linear_residuals = true
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
(modules/chemical_reactions/test/tests/exceptions/missing_gamma2.i)
# Missing activity coefficient in CoupledBEEquilibriumSub Kernel
[Mesh]
type = GeneratedMesh
dim = 2
[]
[Variables]
[./a]
[../]
[./b]
[../]
[./c]
[../]
[]
[AuxVariables]
[./gamma_a]
[../]
[./gamma_b]
[../]
[./gamma_c]
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./b_ie]
type = PrimaryTimeDerivative
variable = b
[../]
[./c_ie]
type = PrimaryTimeDerivative
variable = c
[../]
[./aeq]
type = CoupledBEEquilibriumSub
variable = a
log_k = 1
weight = 2
sto_u = 2
v = 'b c'
sto_v = '1 1'
gamma_v = gamma_b
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = porosity
prop_values = 0.2
[../]
[]
[Executioner]
type = Transient
end_time = 1
[]
(modules/chemical_reactions/test/tests/exceptions/missing_gamma.i)
# Missing activity coefficient in AqueousEquilibriumRxnAux AuxKernel
[Mesh]
type = GeneratedMesh
dim = 2
[]
[Variables]
[./a]
[../]
[./b]
[../]
[]
[AuxVariables]
[./c]
[../]
[./gamma_a]
[../]
[]
[AuxKernels]
[./c]
type = AqueousEquilibriumRxnAux
variable = c
v = 'a b'
gamma_v = gamma_a
sto_v = '1 1'
log_k = 1
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./b_ie]
type = PrimaryTimeDerivative
variable = b
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = porosity
prop_values = 0.2
[../]
[]
[Executioner]
type = Transient
end_time = 1
[]
(modules/chemical_reactions/test/tests/aqueous_equilibrium/1species_without_action.i)
# Simple equilibrium reaction example.
# This simulation is identical to 1species.i, but explicitly includes the AuxVariables,
# AuxKernels, and Kernels that the action in 1species.i adds
[Mesh]
type = GeneratedMesh
dim = 2
nx = 10
[]
[Variables]
[./a]
order = FIRST
family = LAGRANGE
[./InitialCondition]
type = BoundingBoxIC
x1 = 0.0
y1 = 0.0
x2 = 1e-2
y2 = 1
inside = 1.0e-2
outside = 1.0e-10
variable = a
[../]
[../]
[]
[AuxVariables]
[./pressure]
order = FIRST
family = LAGRANGE
[../]
[./pa2]
[../]
[]
[AuxKernels]
[./pa2eq]
type = AqueousEquilibriumRxnAux
variable = pa2
v = a
sto_v = 2
log_k = 1
[../]
[]
[ICs]
[./pressure]
type = FunctionIC
variable = pressure
function = 2-x
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./a_diff]
type = PrimaryDiffusion
variable = a
[../]
[./a_conv]
type = PrimaryConvection
variable = a
p = pressure
[../]
[./aeq]
type = CoupledBEEquilibriumSub
variable = a
log_k = 1
weight = 2
sto_u = 2
[../]
[./adiff]
type = CoupledDiffusionReactionSub
variable = a
log_k = 1
weight = 2
sto_u = 2
[../]
[./aconv]
type = CoupledConvectionReactionSub
variable = a
log_k = 1
weight = 2
sto_u = 2
p = pressure
[../]
[]
[BCs]
[./a_right]
type = ChemicalOutFlowBC
variable = a
boundary = right
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = 'diffusivity conductivity porosity'
prop_values = '1e-4 1e-4 0.2'
[../]
[]
[Executioner]
type = Transient
solve_type = PJFNK
petsc_options_iname = '-pc_type -pc_hypre_type'
petsc_options_value = 'hypre boomeramg'
nl_abs_tol = 1e-12
start_time = 0.0
end_time = 100
dt = 10.0
[]
[Outputs]
file_base = 1species_out
exodus = true
perf_graph = true
print_linear_residuals = true
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
(modules/chemical_reactions/test/tests/parser/kinetic_action.i)
# Test SolidKineticReactions parser
[Mesh]
type = GeneratedMesh
dim = 2
[]
[Variables]
[./a]
initial_condition = 0.1
[../]
[./b]
initial_condition = 0.1
[../]
[./c]
initial_condition = 0.1
[../]
[./d]
initial_condition = 0.1
[../]
[]
[ReactionNetwork]
[./SolidKineticReactions]
primary_species = 'a b c d'
secondary_species = 'm1 m2 m3'
kin_reactions = '(1.0)a + (1.0)b = m1,
2c + 3d = m2,
a - 2c = m3'
log10_keq = '-8 -8 -8'
specific_reactive_surface_area = '1 2 3'
kinetic_rate_constant = '1e-8 2e-8 3e-8'
activation_energy = '1e4 2e4 3e4'
gas_constant = 8.314
reference_temperature = '298.15 298.15 298.15'
system_temperature = '298.15 298.15 298.15'
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./b_ie]
type = PrimaryTimeDerivative
variable = b
[../]
[./c_ie]
type = PrimaryTimeDerivative
variable = c
[../]
[./d_ie]
type = PrimaryTimeDerivative
variable = d
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = porosity
prop_values = 0.1
[../]
[]
[Executioner]
type = Transient
solve_type = PJFNK
end_time = 1
l_tol = 1e-10
nl_rel_tol = 1e-10
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
[Outputs]
file_base = kinetic_out
exodus = true
perf_graph = true
print_linear_residuals = true
[]
(modules/chemical_reactions/test/tests/exceptions/missing_sto2.i)
# Missing stoichiometric coefficient in CoupledBEEquilibriumSub Kernel
[Mesh]
type = GeneratedMesh
dim = 2
[]
[Variables]
[./a]
[../]
[./b]
[../]
[./c]
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./b_ie]
type = PrimaryTimeDerivative
variable = b
[../]
[./c_ie]
type = PrimaryTimeDerivative
variable = c
[../]
[./aeq]
type = CoupledBEEquilibriumSub
variable = a
log_k = 1
weight = 2
sto_u = 2
v = 'b c'
sto_v = 1
gamma_v = '2 2'
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = porosity
prop_values = 0.2
[../]
[]
[Executioner]
type = Transient
end_time = 1
[]
(modules/chemical_reactions/test/tests/aqueous_equilibrium/2species.i)
# Simple equilibrium reaction example to illustrate the use of the AqueousEquilibriumReactions
# action.
# In this example, two primary species a and b are transported by diffusion and convection
# from the left of the porous medium, reacting to form two equilibrium species pa2 and pab
# according to the equilibrium reaction specified in the AqueousEquilibriumReactions block as:
#
# reactions = '2a = pa2 2
# a + b = pab -2'
#
# where the 2 is the weight of the equilibrium species, the 2 on the RHS of the first reaction
# refers to the equilibrium constant (log10(Keq) = 2), and the -2 on the RHS of the second
# reaction equates to log10(Keq) = -2.
#
# The AqueousEquilibriumReactions action creates all the required kernels and auxkernels
# to compute the reaction given by the above equilibrium reaction equation.
#
# Specifically, it adds to following:
# * An AuxVariable named 'pa2' (given in the reactions equations)
# * An AuxVariable named 'pab' (given in the reactions equations)
# * A AqueousEquilibriumRxnAux AuxKernel for each AuxVariable with all parameters
# * A CoupledBEEquilibriumSub Kernel for each primary species with all parameters
# * A CoupledDiffusionReactionSub Kernel for each primary species with all parameters
# * A CoupledConvectionReactionSub Kernel for each primary species with all parameters if
# pressure is a coupled variable
[Mesh]
type = GeneratedMesh
dim = 2
nx = 10
[]
[Variables]
[./a]
order = FIRST
family = LAGRANGE
[./InitialCondition]
type = BoundingBoxIC
x1 = 0.0
y1 = 0.0
x2 = 1.0e-10
y2 = 1
inside = 1.0e-2
outside = 1.0e-10
[../]
[../]
[./b]
order = FIRST
family = LAGRANGE
[./InitialCondition]
type = BoundingBoxIC
x1 = 0.0
y1 = 0.0
x2 = 1.0e-10
y2 = 1
inside = 1.0e-2
outside = 1.0e-10
[../]
[../]
[]
[AuxVariables]
[./pressure]
order = FIRST
family = LAGRANGE
[../]
[]
[ICs]
[./pressure]
type = FunctionIC
variable = pressure
function = 2-x
[../]
[]
[ReactionNetwork]
[./AqueousEquilibriumReactions]
primary_species = 'a b'
reactions = '2a = pa2 2,
a + b = pab -2'
secondary_species = 'pa2 pab'
pressure = pressure
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./a_diff]
type = PrimaryDiffusion
variable = a
[../]
[./a_conv]
type = PrimaryConvection
variable = a
p = pressure
[../]
[./b_ie]
type = PrimaryTimeDerivative
variable = b
[../]
[./b_diff]
type = PrimaryDiffusion
variable = b
[../]
[./b_conv]
type = PrimaryConvection
variable = b
p = pressure
[../]
[]
[BCs]
[./a_left]
type = DirichletBC
variable = a
boundary = left
value = 1.0e-2
[../]
[./a_right]
type = ChemicalOutFlowBC
variable = a
boundary = right
[../]
[./b_left]
type = DirichletBC
variable = b
boundary = left
value = 1.0e-2
[../]
[./b_right]
type = ChemicalOutFlowBC
variable = b
boundary = right
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = 'diffusivity conductivity porosity'
prop_values = '1e-4 1e-4 0.2'
[../]
[]
[Executioner]
type = Transient
solve_type = PJFNK
petsc_options_iname = '-pc_type -pc_hypre_type'
petsc_options_value = 'hypre boomeramg'
nl_abs_tol = 1e-12
start_time = 0.0
end_time = 100
dt = 10.0
[]
[Outputs]
file_base = 2species_out
exodus = true
perf_graph = true
print_linear_residuals = true
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
(modules/chemical_reactions/test/tests/exceptions/missing_sto3.i)
# Missing stoichiometric coefficient in AqueousEquilibriumRxnAux AuxKernel
# Simple reaction-diffusion example without using the action.
# In this example, two primary species a and b diffuse towards each other from
# opposite ends of a porous medium, reacting when they meet to form a mineral
# precipitate
# This simulation is identical to 2species.i, but explicitly includes the AuxVariables,
# AuxKernels, and Kernels that the action in 2species.i adds
[Mesh]
type = GeneratedMesh
dim = 2
[]
[Variables]
[./a]
[../]
[./b]
[../]
[]
[AuxVariables]
[./mineral]
[../]
[]
[AuxKernels]
[./mineral_conc]
type = KineticDisPreConcAux
variable = mineral
sto_v = 1
v = 'a b'
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./b_ie]
type = PrimaryTimeDerivative
variable = b
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = porosity
prop_values = 0.2
[../]
[]
[Executioner]
type = Transient
end_time = 1
[]
(modules/chemical_reactions/test/tests/parser/equilibrium_action.i)
# Test AqueousEquilibriumReactions parser
[Mesh]
type = GeneratedMesh
dim = 2
[]
[Variables]
[./a]
[../]
[./b]
[../]
[]
[AuxVariables]
[./pressure]
[../]
[]
[ICs]
[./a]
type = BoundingBoxIC
variable = a
x1 = 0.0
y1 = 0.0
x2 = 1.0e-10
y2 = 1
inside = 1.0e-2
outside = 1.0e-10
[../]
[./b]
type = BoundingBoxIC
variable = b
x1 = 0.0
y1 = 0.0
x2 = 1.0e-10
y2 = 1
inside = 1.0e-2
outside = 1.0e-10
[../]
[./pressure]
type = FunctionIC
variable = pressure
function = 2-x
[../]
[]
[ReactionNetwork]
[./AqueousEquilibriumReactions]
primary_species = 'a b'
reactions = '2a = pa2 2,
(1.0)a + (1.0)b = pab -2'
secondary_species = 'pa2 pab'
pressure = pressure
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./a_diff]
type = PrimaryDiffusion
variable = a
[../]
[./a_conv]
type = PrimaryConvection
variable = a
p = pressure
[../]
[./b_ie]
type = PrimaryTimeDerivative
variable = b
[../]
[./b_diff]
type = PrimaryDiffusion
variable = b
[../]
[./b_conv]
type = PrimaryConvection
variable = b
p = pressure
[../]
[]
[BCs]
[./a_left]
type = DirichletBC
variable = a
boundary = left
value = 1.0e-2
[../]
[./a_right]
type = ChemicalOutFlowBC
variable = a
boundary = right
[../]
[./b_left]
type = DirichletBC
variable = b
boundary = left
value = 1.0e-2
[../]
[./b_right]
type = ChemicalOutFlowBC
variable = b
boundary = right
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = 'diffusivity conductivity porosity'
prop_values = '1e-4 1e-4 0.2'
[../]
[]
[Executioner]
type = Transient
solve_type = PJFNK
nl_abs_tol = 1e-12
end_time = 10
dt = 10
[]
[Outputs]
file_base = equilibrium_out
exodus = true
perf_graph = true
print_linear_residuals = true
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
(modules/chemical_reactions/test/tests/jacobian/2species_equilibrium.i)
# Tests the Jacobian when equilibrium secondary species are present
[Mesh]
type = GeneratedMesh
dim = 2
nx = 3
ny = 3
[]
[Variables]
[./a]
order = FIRST
family = LAGRANGE
[../]
[./b]
order = FIRST
family = LAGRANGE
[../]
[./pressure]
order = FIRST
family = LAGRANGE
[../]
[]
[ICs]
[./pressure]
type = RandomIC
variable = pressure
max = 5
min = 1
[../]
[./a]
type = RandomIC
variable = a
max = 1
min = 0
[../]
[./b]
type = RandomIC
variable = b
max = 1
min = 0
[../]
[]
[ReactionNetwork]
[./AqueousEquilibriumReactions]
primary_species = 'a b'
reactions = '2a = pa2 2
a + b = pab 2'
secondary_species = 'pa2 pab'
pressure = pressure
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./a_diff]
type = PrimaryDiffusion
variable = a
[../]
[./a_conv]
type = PrimaryConvection
variable = a
p = pressure
[../]
[./b_ie]
type = PrimaryTimeDerivative
variable = b
[../]
[./b_diff]
type = PrimaryDiffusion
variable = b
[../]
[./b_conv]
type = PrimaryConvection
variable = b
p = pressure
[../]
[./pressure]
type = DarcyFluxPressure
variable = pressure
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = 'diffusivity conductivity porosity'
prop_values = '1e-4 1e-4 0.2'
[../]
[]
[Executioner]
type = Transient
solve_type = NEWTON
end_time = 1
[]
[Outputs]
perf_graph = true
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
(modules/chemical_reactions/test/tests/exceptions/missing_sto.i)
# Missing stoichiometric coefficient in AqueousEquilibriumRxnAux AuxKernel
[Mesh]
type = GeneratedMesh
dim = 2
[]
[Variables]
[./a]
[../]
[./b]
[../]
[]
[AuxVariables]
[./c]
[../]
[./gamma_a]
[../]
[./gamma_b]
[../]
[]
[AuxKernels]
[./c]
type = AqueousEquilibriumRxnAux
variable = c
v = 'a b'
gamma_v = 'gamma_a gamma_b'
sto_v = 1
log_k = 1
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./a_diff]
type = PrimaryDiffusion
variable = a
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = porosity
prop_values = 0.2
[../]
[]
[Executioner]
type = Transient
end_time = 1
[]
(modules/chemical_reactions/test/tests/solid_kinetics/2species.i)
# Simple reaction-diffusion example to illustrate the use of the SolidKineticReactions
# action.
# In this example, two primary species a and b diffuse towards each other from
# opposite ends of a porous medium, reacting when they meet to form a mineral
# precipitate. The kinetic reaction is specified in the SolidKineticReactions block as:
#
# kin_reactions = '(1.0)a+(1.0)b=mineral'
#
# where a and b are the primary species (reactants), mineral is the precipitate,
# and the values in the parentheses are the stoichiometric coefficients for each
# species in the kinetic reaction.
#
# The SolidKineticReactions action creates all the required kernels and auxkernels
# to compute the reaction given by the above kinetic reaction equation.
#
# Specifically, it adds to following:
# * An AuxVariable named 'mineral' (given in the RHS of the kinetic reaction)
# * A KineticDisPreConcAux AuxKernel for this AuxVariable with all parameters
# * A CoupledBEKinetic Kernel for each primary species with all parameters
[Mesh]
type = GeneratedMesh
dim = 2
xmax = 1
ymax = 1
nx = 40
[]
[Variables]
[./a]
order = FIRST
family = LAGRANGE
initial_condition = 0
[../]
[./b]
order = FIRST
family = LAGRANGE
initial_condition = 0
[../]
[]
[ReactionNetwork]
[./SolidKineticReactions]
primary_species = 'a b'
secondary_species = mineral
kin_reactions = 'a + b = mineral'
log10_keq = '-6'
specific_reactive_surface_area = '1.0'
kinetic_rate_constant = '1.0e-8'
activation_energy = '1.5e4'
gas_constant = 8.314
reference_temperature = '298.15'
system_temperature = '298.15'
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./a_pd]
type = PrimaryDiffusion
variable = a
[../]
[./b_ie]
type = PrimaryTimeDerivative
variable = b
[../]
[./b_pd]
type = PrimaryDiffusion
variable = b
[../]
[]
[BCs]
[./a_left]
type = DirichletBC
variable = a
preset = false
boundary = left
value = 1.0e-2
[../]
[./a_right]
type = DirichletBC
variable = a
preset = false
boundary = right
value = 0
[../]
[./b_left]
type = DirichletBC
variable = b
preset = false
boundary = left
value = 0
[../]
[./b_right]
type = DirichletBC
variable = b
preset = false
boundary = right
value = 1.0e-2
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = 'diffusivity conductivity porosity'
prop_values = '5e-4 4e-3 0.4'
[../]
[]
[Executioner]
type = Transient
solve_type = 'PJFNK'
end_time = 50
dt = 5
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
[Outputs]
file_base = 2species_out
exodus = true
perf_graph = true
print_linear_residuals = true
[]
(modules/chemical_reactions/test/tests/solid_kinetics/calcite_dissolution.i)
# Example of batch reaction of calcite (CaCO3) dissolution to form calcium (Ca++)
# and bicarbonate (HCO3-).
#
# 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 = 1.0e-5
[../]
[./h+]
initial_condition = 1.0e-6
[../]
[./hco3-]
initial_condition = 1.0e-5
[../]
[]
[AuxVariables]
[./caco3_s]
initial_condition = 0.05
[../]
[./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 = 6.456542e-7
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 conductivity'
prop_values = '0.25 1e-9 1.0'
[../]
[]
[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
[]
(modules/chemical_reactions/test/tests/aqueous_equilibrium/1species.i)
# Simple equilibrium reaction example to illustrate the use of the AqueousEquilibriumReactions
# action.
# In this example, a single primary species a is transported by diffusion and convection
# from the left of the porous medium, reacting to form an equilibrium species pa2 according to
# the equilibrium reaction specified in the AqueousEquilibriumReactions block as:
#
# reactions = '2a = pa2 1'
#
# where the 2 is the weight of the equilibrium species, and the 1 refers to the equilibrium
# constant (log10(Keq) = 1).
#
# The AqueousEquilibriumReactions action creates all the required kernels and auxkernels
# to compute the reaction given by the above equilibrium reaction equation.
#
# Specifically, it adds to following:
# * An AuxVariable named 'pa2' (given in the reactions equations)
# * A AqueousEquilibriumRxnAux AuxKernel for this AuxVariable with all parameters
# * A CoupledBEEquilibriumSub Kernel for each primary species with all parameters
# * A CoupledDiffusionReactionSub Kernel for each primary species with all parameters
# * A CoupledConvectionReactionSub Kernel for each primary species with all parameters if
# pressure is a coupled variable
[Mesh]
type = GeneratedMesh
dim = 2
nx = 10
[]
[Variables]
[./a]
order = FIRST
family = LAGRANGE
[./InitialCondition]
type = BoundingBoxIC
x1 = 0.0
y1 = 0.0
x2 = 1e-2
y2 = 1
inside = 1.0e-2
outside = 1.0e-10
variable = a
[../]
[../]
[]
[AuxVariables]
[./pressure]
order = FIRST
family = LAGRANGE
[../]
[]
[ICs]
[./pressure]
type = FunctionIC
variable = pressure
function = 2-x
[../]
[]
[ReactionNetwork]
[./AqueousEquilibriumReactions]
primary_species = a
reactions = '2a = pa2 1'
secondary_species = pa2
pressure = pressure
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./a_diff]
type = PrimaryDiffusion
variable = a
[../]
[./a_conv]
type = PrimaryConvection
variable = a
p = pressure
[../]
[]
[BCs]
[./a_right]
type = ChemicalOutFlowBC
variable = a
boundary = right
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = 'diffusivity conductivity porosity'
prop_values = '1e-4 1e-4 0.2'
[../]
[]
[Executioner]
type = Transient
solve_type = PJFNK
petsc_options_iname = '-pc_type -pc_hypre_type'
petsc_options_value = 'hypre boomeramg'
nl_abs_tol = 1e-12
start_time = 0.0
end_time = 100
dt = 10.0
[]
[Outputs]
file_base = 1species_out
exodus = true
perf_graph = true
print_linear_residuals = true
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
(modules/chemical_reactions/test/tests/jacobian/2species_equilibrium_with_density.i)
# Tests the Jacobian when equilibrium secondary species are present including density
# in flux calculation
[Mesh]
type = GeneratedMesh
dim = 2
nx = 3
ny = 3
[]
[Variables]
[./a]
order = FIRST
family = LAGRANGE
[../]
[./b]
order = FIRST
family = LAGRANGE
[../]
[./pressure]
order = FIRST
family = LAGRANGE
[../]
[]
[ICs]
[./pressure]
type = RandomIC
variable = pressure
max = 5
min = 1
[../]
[./a]
type = RandomIC
variable = a
max = 1
min = 0
[../]
[./b]
type = RandomIC
variable = b
max = 1
min = 0
[../]
[]
[ReactionNetwork]
[./AqueousEquilibriumReactions]
primary_species = 'a b'
reactions = '2a = pa2 2
a + b = pab 2'
secondary_species = 'pa2 pab'
pressure = pressure
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./a_diff]
type = PrimaryDiffusion
variable = a
[../]
[./a_conv]
type = PrimaryConvection
variable = a
p = pressure
gravity = '0 -10 0'
[../]
[./b_ie]
type = PrimaryTimeDerivative
variable = b
[../]
[./b_diff]
type = PrimaryDiffusion
variable = b
[../]
[./b_conv]
type = PrimaryConvection
variable = b
p = pressure
gravity = '0 -10 0'
[../]
[./pressure]
type = DarcyFluxPressure
variable = pressure
gravity = '0 -10 0'
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = 'diffusivity conductivity porosity density'
prop_values = '1e-4 1e-4 0.2 10'
[../]
[]
[Executioner]
type = Transient
solve_type = NEWTON
end_time = 1
[]
[Outputs]
perf_graph = true
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
(modules/chemical_reactions/test/tests/solid_kinetics/2species_without_action.i)
# Simple reaction-diffusion example without using the action.
# In this example, two primary species a and b diffuse towards each other from
# opposite ends of a porous medium, reacting when they meet to form a mineral
# precipitate
# This simulation is identical to 2species.i, but explicitly includes the AuxVariables,
# AuxKernels, and Kernels that the action in 2species.i adds
[Mesh]
type = GeneratedMesh
dim = 2
xmax = 1
ymax = 1
nx = 40
[]
[Variables]
[./a]
order = FIRST
family = LAGRANGE
initial_condition = 0
[../]
[./b]
order = FIRST
family = LAGRANGE
initial_condition = 0
[../]
[]
[AuxVariables]
[./mineral]
[../]
[]
[AuxKernels]
[./mineral_conc]
type = KineticDisPreConcAux
variable = mineral
e_act = 1.5e4
r_area = 1
log_k = -6
ref_kconst = 1e-8
gas_const = 8.314
ref_temp = 298.15
sys_temp = 298.15
sto_v = '1 1'
v = 'a b'
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./a_pd]
type = PrimaryDiffusion
variable = a
[../]
[./b_ie]
type = PrimaryTimeDerivative
variable = b
[../]
[./b_pd]
type = PrimaryDiffusion
variable = b
[../]
[./a_r]
type = CoupledBEKinetic
variable = a
v = mineral
weight = 1
[../]
[./b_r]
type = CoupledBEKinetic
variable = b
v = mineral
weight = 1
[../]
[]
[BCs]
[./a_left]
type = DirichletBC
variable = a
preset = false
boundary = left
value = 1.0e-2
[../]
[./a_right]
type = DirichletBC
variable = a
preset = false
boundary = right
value = 0
[../]
[./b_left]
type = DirichletBC
variable = b
preset = false
boundary = left
value = 0
[../]
[./b_right]
type = DirichletBC
variable = b
preset = false
boundary = right
value = 1.0e-2
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = 'diffusivity conductivity porosity'
prop_values = '5e-4 4e-3 0.4'
[../]
[]
[Executioner]
type = Transient
solve_type = 'PJFNK'
end_time = 50
dt = 5
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
[Outputs]
file_base = 2species_out
exodus = true
perf_graph = true
print_linear_residuals = true
[]
(modules/chemical_reactions/test/tests/exceptions/extra_sto.i)
# Additional stoichiometric coefficient in AqueousEquilibriumRxnAux AuxKernel
[Mesh]
type = GeneratedMesh
dim = 2
[]
[Variables]
[./a]
[../]
[./b]
[../]
[]
[AuxVariables]
[./c]
[../]
[./gamma_a]
[../]
[./gamma_b]
[../]
[]
[AuxKernels]
[./c]
type = AqueousEquilibriumRxnAux
variable = c
v = 'a b'
gamma_v = 'gamma_a gamma_b'
sto_v = '1 2 3'
log_k = 1
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./a_diff]
type = PrimaryDiffusion
variable = a
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = porosity
prop_values = 0.2
[../]
[]
[Executioner]
type = Transient
end_time = 1
[]
(modules/chemical_reactions/test/tests/aqueous_equilibrium/water_dissociation.i)
# Dissociation of H2O at 25C
# The dissociation of water into H+ and OH- is given by
# the equilibrium reaction H20 = H+ + OH-
#
# This can be entered in the ReactionNetwork block using
# Aqueous equilibrium reaction: - H+ = OH-, Keq = 10^(-13.9951)
#
# Note that H2O does not need to be explicitly included.
#
# The primary chemical species is H+, and the secondary equilibrium
# species is OH-.
#
# The initial concentration of H+ is 10^-7, which is its value in neutral
# water. The pH of this water is therefore 7.
[Mesh]
type = GeneratedMesh
dim = 2
[]
[AuxVariables]
[./ph]
[../]
[]
[AuxKernels]
[./ph]
type = PHAux
h_conc = h+
variable = ph
[../]
[]
[Variables]
[./h+]
initial_condition = 1.0e-7
[../]
[]
[ReactionNetwork]
[./AqueousEquilibriumReactions]
primary_species = h+
secondary_species = oh-
reactions = '- h+ = oh- -13.9951'
[../]
[]
[Kernels]
[./h+_ie]
type = PrimaryTimeDerivative
variable = h+
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = 'diffusivity porosity conductivity'
prop_values = '1e-7 0.25 1.0'
[../]
[]
[Executioner]
type = Transient
solve_type = PJFNK
end_time = 1
nl_abs_tol = 1e-12
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
[Postprocessors]
[./h+]
type = ElementIntegralVariablePostprocessor
variable = h+
execute_on = 'initial timestep_end'
[../]
[./oh-]
type = ElementIntegralVariablePostprocessor
variable = oh-
execute_on = 'initial timestep_end'
[../]
[./ph]
type = ElementIntegralVariablePostprocessor
variable = ph
execute_on = 'initial timestep_end'
[../]
[]
[Outputs]
perf_graph = true
csv = true
[]
(modules/chemical_reactions/test/tests/solid_kinetics/calcite_precipitation.i)
# 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 conductivity'
prop_values = '0.25 1e-9 1.0'
[../]
[]
[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
[]
(modules/chemical_reactions/examples/calcium_bicarbonate/calcium_bicarbonate.i)
# Example of reactive transport model with precipitation and dissolution.
# Calcium (ca2) and bicarbonate (hco3) reaction to form calcite (CaCO3).
# Models bicarbonate injection following calcium injection, so that a
# moving reaction front forms a calcite precipitation zone. As the front moves,
# the upstream side of the front continues to form calcite via precipitation,
# while at the downstream side, dissolution of the solid calcite occurs.
#
# The reaction network considered is as follows:
# Aqueous equilibrium reactions:
# a) h+ + hco3- = CO2(aq), Keq = 10^(6.341)
# b) hco3- = h+ + CO23-, Keq = 10^(-10.325)
# c) ca2+ + hco3- = h+ + CaCO3(aq), Keq = 10^(-7.009)
# d) ca2+ + hco3- = cahco3+, Keq = 10^(-0.653)
# e) ca2+ = h+ + CaOh+, Keq = 10^(-12.85)
# f) - h+ = oh-, Keq = 10^(-13.991)
#
# Kinetic reactions
# g) ca2+ + 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 ca2+. The pressure gradient is fixed,
# and a conservative tracer is also included.
#
# This example is taken from:
# Guo et al, A parallel, fully coupled, fully implicit solution to reactive
# transport in porous media using the preconditioned Jacobian-Free Newton-Krylov
# Method, Advances in Water Resources, 53, 101-108 (2013).
[Mesh]
type = GeneratedMesh
dim = 2
nx = 100
xmax = 1
ymax = 0.25
[]
[Variables]
[./tracer]
[../]
[./ca2+]
[../]
[./h+]
initial_condition = 1.0e-7
scaling = 1e6
[../]
[./hco3-]
[../]
[]
[AuxVariables]
[./pressure]
order = FIRST
family = LAGRANGE
[../]
[]
[ICs]
[./pressure_ic]
type = FunctionIC
variable = pressure
function = pic
[../]
[./hco3_ic]
type = BoundingBoxIC
variable = hco3-
x1 = 0.0
y1 = 0.0
x2 = 1.0e-10
y2 = 0.25
inside = 5.0e-2
outside = 1.0e-6
[../]
[./ca2_ic]
type = BoundingBoxIC
variable = ca2+
x1 = 0.0
y1 = 0.0
x2 = 1.0e-10
y2 = 0.25
inside = 1.0e-6
outside = 5.0e-2
[../]
[./tracer_ic]
type = BoundingBoxIC
variable = tracer
x1 = 0.0
y1 = 0.0
x2 = 1.0e-10
y2 = 0.25
inside = 1.0
outside = 0.0
[../]
[]
[Functions]
[./pic]
type = ParsedFunction
expression = 60-50*x
[../]
[]
[ReactionNetwork]
[./AqueousEquilibriumReactions]
primary_species = 'ca2+ hco3- h+'
secondary_species = 'co2_aq co32- caco3_aq cahco3+ caoh+ oh-'
pressure = pressure
reactions = 'h+ + hco3- = co2_aq 6.341,
hco3- - h+ = co32- -10.325,
ca2+ + hco3- - h+ = caco3_aq -7.009,
ca2+ + hco3- = cahco3+ -0.653,
ca2+ - h+ = caoh+ -12.85,
- h+ = oh- -13.991'
[../]
[./SolidKineticReactions]
primary_species = 'ca2+ hco3- h+'
kin_reactions = 'ca2+ + 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 = 4.61e-4
kinetic_rate_constant = 6.456542e-7
activation_energy = 1.5e4
[../]
[]
[Kernels]
[./tracer_ie]
type = PrimaryTimeDerivative
variable = tracer
[../]
[./tracer_pd]
type = PrimaryDiffusion
variable = tracer
[../]
[./tracer_conv]
type = PrimaryConvection
variable = tracer
p = pressure
[../]
[./ca2+_ie]
type = PrimaryTimeDerivative
variable = ca2+
[../]
[./ca2+_pd]
type = PrimaryDiffusion
variable = ca2+
[../]
[./ca2+_conv]
type = PrimaryConvection
variable = ca2+
p = pressure
[../]
[./h+_ie]
type = PrimaryTimeDerivative
variable = h+
[../]
[./h+_pd]
type = PrimaryDiffusion
variable = h+
[../]
[./h+_conv]
type = PrimaryConvection
variable = h+
p = pressure
[../]
[./hco3-_ie]
type = PrimaryTimeDerivative
variable = hco3-
[../]
[./hco3-_pd]
type = PrimaryDiffusion
variable = hco3-
[../]
[./hco3-_conv]
type = PrimaryConvection
variable = hco3-
p = pressure
[../]
[]
[BCs]
[./tracer_left]
type = DirichletBC
variable = tracer
boundary = left
value = 1.0
[../]
[./tracer_right]
type = ChemicalOutFlowBC
variable = tracer
boundary = right
[../]
[./ca2+_left]
type = SinDirichletBC
variable = ca2+
boundary = left
initial = 5.0e-2
final = 1.0e-6
duration = 1
[../]
[./ca2+_right]
type = ChemicalOutFlowBC
variable = ca2+
boundary = right
[../]
[./hco3-_left]
type = SinDirichletBC
variable = hco3-
boundary = left
initial = 1.0e-6
final = 5.0e-2
duration = 1
[../]
[./hco3-_right]
type = ChemicalOutFlowBC
variable = hco3-
boundary = right
[../]
[./h+_left]
type = DirichletBC
variable = h+
boundary = left
value = 1.0e-7
[../]
[./h+_right]
type = ChemicalOutFlowBC
variable = h+
boundary = right
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = 'diffusivity conductivity porosity'
prop_values = '1e-7 2e-4 0.2'
[../]
[]
[Executioner]
type = Transient
solve_type = PJFNK
l_max_its = 50
l_tol = 1e-5
nl_max_its = 10
nl_rel_tol = 1e-5
end_time = 10
[./TimeStepper]
type = ConstantDT
dt = 0.1
[../]
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
[Outputs]
perf_graph = true
exodus = true
[]
(modules/chemical_reactions/test/tests/kinetic_rate/arrhenius.i)
# Check the correct temperature dependence of the kinetic rate constant using
# the Arrhenius equation. Two kinetic reactions take place at different system
# temperatures. The Arrhenius equation states that the kinetic rate increases
# with temperature, so more mineral should be precipitated for the higher system
# temperature. In this case, the AuxVariables kinetic_rate1 and mineral1 should
# be larger than kinetic_rate0 and mineral0.
[Mesh]
type = GeneratedMesh
dim = 2
[]
[Variables]
[./a0]
initial_condition = 0.1
[../]
[./b0]
initial_condition = 0.1
[../]
[./a1]
initial_condition = 0.1
[../]
[./b1]
initial_condition = 0.1
[../]
[]
[AuxVariables]
[./mineral0]
[../]
[./mineral1]
[../]
[./kinetic_rate0]
[../]
[./kinetic_rate1]
[../]
[]
[AuxKernels]
[./kinetic_rate0]
type = KineticDisPreRateAux
variable = kinetic_rate0
e_act = 1.5e4
r_area = 1
log_k = -6
ref_kconst = 1e-8
gas_const = 8.31434
ref_temp = 298.15
sys_temp = 298.15
sto_v = '1 1'
v = 'a0 b0'
[../]
[./kinetic_rate1]
type = KineticDisPreRateAux
variable = kinetic_rate1
e_act = 1.5e4
r_area = 1
log_k = -6
ref_kconst = 1e-8
gas_const = 8.31434
ref_temp = 298.15
sys_temp = 323.15
sto_v = '1 1'
v = 'a1 b1'
[../]
[./mineral0_conc]
type = KineticDisPreConcAux
variable = mineral0
e_act = 1.5e4
r_area = 1
log_k = -6
ref_kconst = 1e-8
gas_const = 8.31434
ref_temp = 298.15
sys_temp = 298.15
sto_v = '1 1'
v = 'a0 b0'
[../]
[./mineral1_conc]
type = KineticDisPreConcAux
variable = mineral1
e_act = 1.5e4
r_area = 1
log_k = -6
ref_kconst = 1e-8
gas_const = 8.31434
ref_temp = 298.15
sys_temp = 323.15
sto_v = '1 1'
v = 'a1 b1'
[../]
[]
[Kernels]
[./a0_ie]
type = PrimaryTimeDerivative
variable = a0
[../]
[./b0_ie]
type = PrimaryTimeDerivative
variable = b0
[../]
[./a0_r]
type = CoupledBEKinetic
variable = a0
v = mineral0
weight = 1
[../]
[./b0_r]
type = CoupledBEKinetic
variable = b0
v = mineral0
weight = 1
[../]
[./a1_ie]
type = PrimaryTimeDerivative
variable = a1
[../]
[./b1_ie]
type = PrimaryTimeDerivative
variable = b1
[../]
[./a1_r]
type = CoupledBEKinetic
variable = a1
v = mineral1
weight = 1
[../]
[./b1_r]
type = CoupledBEKinetic
variable = b1
v = mineral1
weight = 1
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = porosity
prop_values = 0.2
[../]
[]
[Executioner]
type = Transient
solve_type = PJFNK
end_time = 1
dt = 1
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
[Outputs]
exodus = true
perf_graph = true
print_linear_residuals = true
[]
(modules/chemical_reactions/test/tests/aqueous_equilibrium/2species_eqaux.i)
# In this example, two primary species a and b are transported by diffusion and convection
# from the left of the porous medium, reacting to form two equilibrium species pa2 and pab
# according to the equilibrium reaction specified in the AqueousEquilibriumReactions block as:
#
# reactions = '2a = pa2 2
# a + b = pab -2'
#
# where the 2 is the weight of the equilibrium species, the 2 on the RHS of the first reaction
# refers to the equilibrium constant (log10(Keq) = 2), and the -2 on the RHS of the second
# reaction equates to log10(Keq) = -2.
#
# This example is identical to 2species.i, except that it explicitly includes all AuxKernels
# and Kernels that are set up by the action in 2species.i, and that the equilbrium constants
# are provided by AuxVariables
[Mesh]
type = GeneratedMesh
dim = 2
nx = 10
[]
[Variables]
[./a]
order = FIRST
family = LAGRANGE
[./InitialCondition]
type = BoundingBoxIC
x1 = 0.0
y1 = 0.0
x2 = 1.0e-10
y2 = 1
inside = 1.0e-2
outside = 1.0e-10
[../]
[../]
[./b]
order = FIRST
family = LAGRANGE
[./InitialCondition]
type = BoundingBoxIC
x1 = 0.0
y1 = 0.0
x2 = 1.0e-10
y2 = 1
inside = 1.0e-2
outside = 1.0e-10
[../]
[../]
[]
[AuxVariables]
[./pressure]
order = FIRST
family = LAGRANGE
[../]
[./pa2]
[../]
[./pab]
[../]
[./pa2_logk]
initial_condition = 2
[../]
[./pab_logk]
initial_condition = -2
[../]
[]
[AuxKernels]
[./pa2eq]
type = AqueousEquilibriumRxnAux
variable = pa2
v = a
sto_v = 2
log_k = pa2_logk
[../]
[./pabeq]
type = AqueousEquilibriumRxnAux
variable = pab
v = 'a b'
sto_v = '1 1'
log_k = pab_logk
[../]
[]
[ICs]
[./pressure]
type = FunctionIC
variable = pressure
function = 2-x
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./a_diff]
type = PrimaryDiffusion
variable = a
[../]
[./a_conv]
type = PrimaryConvection
variable = a
p = pressure
[../]
[./b_ie]
type = PrimaryTimeDerivative
variable = b
[../]
[./b_diff]
type = PrimaryDiffusion
variable = b
[../]
[./b_conv]
type = PrimaryConvection
variable = b
p = pressure
[../]
[./a1eq]
type = CoupledBEEquilibriumSub
variable = a
log_k = pa2_logk
weight = 2
sto_u = 2
[../]
[./a1diff]
type = CoupledDiffusionReactionSub
variable = a
log_k = pa2_logk
weight = 2
sto_u = 2
[../]
[./a1conv]
type = CoupledConvectionReactionSub
variable = a
log_k = pa2_logk
weight = 2
sto_u = 2
p = pressure
[../]
[./a2eq]
type = CoupledBEEquilibriumSub
variable = a
v = b
log_k = pab_logk
weight = 1
sto_v = 1
sto_u = 1
[../]
[./a2diff]
type = CoupledDiffusionReactionSub
variable = a
v = b
log_k = pab_logk
weight = 1
sto_v = 1
sto_u = 1
[../]
[./a2conv]
type = CoupledConvectionReactionSub
variable = a
v = b
log_k = pab_logk
weight = 1
sto_v = 1
sto_u = 1
p = pressure
[../]
[./b2eq]
type = CoupledBEEquilibriumSub
variable = b
v = a
log_k = pab_logk
weight = 1
sto_v = 1
sto_u = 1
[../]
[./b2diff]
type = CoupledDiffusionReactionSub
variable = b
v = a
log_k = pab_logk
weight = 1
sto_v = 1
sto_u = 1
[../]
[./b2conv]
type = CoupledConvectionReactionSub
variable = b
v = a
log_k = pab_logk
weight = 1
sto_v = 1
sto_u = 1
p = pressure
[../]
[]
[BCs]
[./a_left]
type = DirichletBC
variable = a
boundary = left
value = 1.0e-2
[../]
[./a_right]
type = ChemicalOutFlowBC
variable = a
boundary = right
[../]
[./b_left]
type = DirichletBC
variable = b
boundary = left
value = 1.0e-2
[../]
[./b_right]
type = ChemicalOutFlowBC
variable = b
boundary = right
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = 'diffusivity conductivity porosity'
prop_values = '1e-4 1e-4 0.2'
[../]
[]
[Executioner]
type = Transient
solve_type = PJFNK
petsc_options_iname = '-pc_type -pc_hypre_type'
petsc_options_value = 'hypre boomeramg'
nl_abs_tol = 1e-12
start_time = 0.0
end_time = 100
dt = 10.0
[]
[Outputs]
file_base = 2species_out
exodus = true
perf_graph = true
print_linear_residuals = true
hide = 'pa2_logk pab_logk'
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]
(modules/chemical_reactions/test/tests/parser/equilibrium_without_action.i)
# Test AqueousEquilibriumReactions parser
[Mesh]
type = GeneratedMesh
dim = 2
[]
[Variables]
[./a]
[../]
[./b]
[../]
[]
[AuxVariables]
[./pressure]
[../]
[./pa2]
[../]
[./pab]
[../]
[]
[AuxKernels]
[./pa2]
type = AqueousEquilibriumRxnAux
variable = pa2
v = a
log_k = 2
sto_v = 2
[../]
[./pab]
type = AqueousEquilibriumRxnAux
variable = pab
v = 'a b'
log_k = -2
sto_v = '1 1'
[../]
[]
[ICs]
[./a]
type = BoundingBoxIC
variable = a
x1 = 0.0
y1 = 0.0
x2 = 1.0e-10
y2 = 1
inside = 1.0e-2
outside = 1.0e-10
[../]
[./b]
type = BoundingBoxIC
variable = b
x1 = 0.0
y1 = 0.0
x2 = 1.0e-10
y2 = 1
inside = 1.0e-2
outside = 1.0e-10
[../]
[./pressure]
type = FunctionIC
variable = pressure
function = 2-x
[../]
[]
[Kernels]
[./a_ie]
type = PrimaryTimeDerivative
variable = a
[../]
[./a_diff]
type = PrimaryDiffusion
variable = a
[../]
[./a_conv]
type = PrimaryConvection
variable = a
p = pressure
[../]
[./b_ie]
type = PrimaryTimeDerivative
variable = b
[../]
[./b_diff]
type = PrimaryDiffusion
variable = b
[../]
[./b_conv]
type = PrimaryConvection
variable = b
p = pressure
[../]
[./a1_eq]
type = CoupledBEEquilibriumSub
variable = a
log_k = 2
weight = 2
sto_u = 2
[../]
[./a1_diff]
type = CoupledDiffusionReactionSub
variable = a
log_k = 2
weight = 2
sto_u = 2
[../]
[./a1_conv]
type = CoupledConvectionReactionSub
variable = a
log_k = 2
weight = 2
sto_u = 2
p = pressure
[../]
[./a2_eq]
type = CoupledBEEquilibriumSub
variable = a
v = b
log_k = -2
weight = 1
sto_v = 1
sto_u = 1
[../]
[./a2_diff]
type = CoupledDiffusionReactionSub
variable = a
v = b
log_k = -2
weight = 1
sto_v = 1
sto_u = 1
[../]
[./a2_conv]
type = CoupledConvectionReactionSub
variable = a
v = b
log_k = -2
weight = 1
sto_v = 1
sto_u = 1
p = pressure
[../]
[./b2_eq]
type = CoupledBEEquilibriumSub
variable = b
v = a
log_k = -2
weight = 1
sto_v = 1
sto_u = 1
[../]
[./b2_diff]
type = CoupledDiffusionReactionSub
variable = b
v = a
log_k = -2
weight = 1
sto_v = 1
sto_u = 1
[../]
[./b2_conv]
type = CoupledConvectionReactionSub
variable = b
v = a
log_k = -2
weight = 1
sto_v = 1
sto_u = 1
p = pressure
[../]
[]
[BCs]
[./a_left]
type = DirichletBC
variable = a
boundary = left
value = 1.0e-2
[../]
[./a_right]
type = ChemicalOutFlowBC
variable = a
boundary = right
[../]
[./b_left]
type = DirichletBC
variable = b
boundary = left
value = 1.0e-2
[../]
[./b_right]
type = ChemicalOutFlowBC
variable = b
boundary = right
[../]
[]
[Materials]
[./porous]
type = GenericConstantMaterial
prop_names = 'diffusivity conductivity porosity'
prop_values = '1e-4 1e-4 0.2'
[../]
[]
[Executioner]
type = Transient
solve_type = PJFNK
nl_abs_tol = 1e-12
end_time = 10
dt = 10
[]
[Outputs]
file_base = equilibrium_out
exodus = true
perf_graph = true
print_linear_residuals = true
[]
[Preconditioning]
[./smp]
type = SMP
full = true
[../]
[]