TotalConcentrationAux

Total concentration of primary species (including stoichiometric contribution to secondary equilibrium species)

Calculates the total concentration of the $var element = document.getElementById("moose-equation-6aac9d37-48a0-4e32-9f80-7e17cc6a73ea");katex.render("j^{\\mathrm{th}}", element, {displayMode:false,throwOnError:false,macros:{"\\pf":"\\frac{\\partial #1}{\\partial #2}"}});$ primary species as the sum of its free concentration $var element = document.getElementById("moose-equation-56909f3e-a804-46f5-8953-6243712a561d");katex.render("C_j", element, {displayMode:false,throwOnError:false,macros:{"\\pf":"\\frac{\\partial #1}{\\partial #2}"}});$ and its stoichiometric contribution to all secondary equilibrium species in which it participates $var element = document.getElementById("moose-equation-8e547ddb-8d7b-4fba-865d-407dbdadfe5b");katex.render("C_{j, \\mathrm{tot}} = C_j + \\sum_i \\nu_{ji} C_i,", element, {displayMode:true,throwOnError:false,macros:{"\\pf":"\\frac{\\partial #1}{\\partial #2}"}});$ where $var element = document.getElementById("moose-equation-b69ddc7b-883c-4088-9d10-edd80b1eaee5");katex.render("\\nu_{ji}", element, {displayMode:false,throwOnError:false,macros:{"\\pf":"\\frac{\\partial #1}{\\partial #2}"}});$ is the stoichiometric coefficient of the $var element = document.getElementById("moose-equation-82f70239-d48f-4f3e-b411-33b69f435ccc");katex.render("j^{\\mathrm{th}}", element, {displayMode:false,throwOnError:false,macros:{"\\pf":"\\frac{\\partial #1}{\\partial #2}"}});$ primary species in the $var element = document.getElementById("moose-equation-2f3632ad-23b3-4030-ab1d-466c77e6eceb");katex.render("i^{\\mathrm{th}}", element, {displayMode:false,throwOnError:false,macros:{"\\pf":"\\frac{\\partial #1}{\\partial #2}"}});$ secondary equilibrium species.

Input Parameters

variableThe name of the variable that this object applies to
C++ Type:AuxVariableName
Options:
Description:The name of the variable that this object applies to

Required Parameters

blockThe list of block ids (SubdomainID) that this object will be applied
C++ Type:std::vector
Options:
Description:The list of block ids (SubdomainID) that this object will be applied
boundaryThe list of boundary IDs from the mesh where this boundary condition applies
C++ Type:std::vector
Options:
Description:The list of boundary IDs from the mesh where this boundary condition applies
execute_onLINEAR TIMESTEP_ENDThe list of flag(s) indicating when this object should be executed, the available options include NONE, INITIAL, LINEAR, NONLINEAR, TIMESTEP_END, TIMESTEP_BEGIN, FINAL, CUSTOM, PRE_DISPLACE.
Default:LINEAR TIMESTEP_END
C++ Type:ExecFlagEnum
Options:NONE INITIAL LINEAR NONLINEAR TIMESTEP_END TIMESTEP_BEGIN FINAL CUSTOM PRE_DISPLACE
Description:The list of flag(s) indicating when this object should be executed, the available options include NONE, INITIAL, LINEAR, NONLINEAR, TIMESTEP_END, TIMESTEP_BEGIN, FINAL, CUSTOM, PRE_DISPLACE.
primary_speciesPrimary species free concentration
C++ Type:std::vector
Options:
Description:Primary species free concentration
sto_vThe stoichiometric coefficient of primary species in secondary equilibrium species
C++ Type:std::vector
Options:
Description:The stoichiometric coefficient of primary species in secondary equilibrium species
vSecondary equilibrium species in which the primary species is involved
C++ Type:std::vector
Options:
Description:Secondary equilibrium species in which the primary species is involved

Optional Parameters

control_tagsAdds user-defined labels for accessing object parameters via control logic.
C++ Type:std::vector
Options:
Description:Adds user-defined labels for accessing object parameters via control logic.
enableTrueSet the enabled status of the MooseObject.
Default:True
C++ Type:bool
Options:
Description:Set the enabled status of the MooseObject.
seed0The seed for the master random number generator
Default:0
C++ Type:unsigned int
Options:
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
Options:
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

Input Files

modules/chemical_reactions/test/tests/aqueous_equilibrium/co2_h2o.i
modules/chemical_reactions/test/tests/aqueous_equilibrium/calcium_bicarbonate.i

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'
    prop_values = '1e-7 0.25'
  [../]
[]

[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/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'
    prop_values = '1e-7 0.25'
  [../]
[]

[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
[]

Input Parameters
Input Files

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