EquilibriumConstantAux

Equilibrium constant for a given equilibrium species (in form log10(Keq))

Description

Calculates the equilibrium constant $var element = document.getElementById("moose-equation-3fae0622-6161-4442-9b57-abb328844da3");katex.render("K_{eq}", element, {displayMode:false,throwOnError:false,macros:{"\\eqc":"\\,,","\\eqp":"\\,.","\\pd":"\\frac{\\partial #1}{\\partial #2}","\\pr":"\\left(#1\\right)","\\ddt":"\\frac{d #1}{d t}"}});$ given a series of temperature - $var element = document.getElementById("moose-equation-8a3e640c-1ddc-439e-a7c8-ea44f57842dc");katex.render("\\log_{10}(K_eq)", element, {displayMode:false,throwOnError:false,macros:{"\\eqc":"\\,,","\\eqp":"\\,.","\\pd":"\\frac{\\partial #1}{\\partial #2}","\\pr":"\\left(#1\\right)","\\ddt":"\\frac{d #1}{d t}"}});$ points, which is returned as $var element = document.getElementById("moose-equation-64a5a06c-5c02-475c-9233-001de8be72cc");katex.render("\\log_{10}(K_eq)", element, {displayMode:false,throwOnError:false,macros:{"\\eqc":"\\,,","\\eqp":"\\,.","\\pd":"\\frac{\\partial #1}{\\partial #2}","\\pr":"\\left(#1\\right)","\\ddt":"\\frac{d #1}{d t}"}});$ .

If more than five points are provided, $var element = document.getElementById("moose-equation-fa475d53-9023-49d6-ac2a-88777f07b9a4");katex.render("\\log_{10}(K_eq)", element, {displayMode:false,throwOnError:false,macros:{"\\eqc":"\\,,","\\eqp":"\\,.","\\pd":"\\frac{\\partial #1}{\\partial #2}","\\pr":"\\left(#1\\right)","\\ddt":"\\frac{d #1}{d t}"}});$ is calculated using a Maier-Kelly type fit

$var element = document.getElementById("moose-equation-878b545e-e2cd-4829-bc71-0c61c7eadff2");katex.render("\\log_{10}(K_{eq}) = c_1 \\log(T) + c_2 + c_3 T + c_4/T + c_5/T^2,", element, {displayMode:true,throwOnError:false,macros:{"\\eqc":"\\,,","\\eqp":"\\,.","\\pd":"\\frac{\\partial #1}{\\partial #2}","\\pr":"\\left(#1\\right)","\\ddt":"\\frac{d #1}{d t}"}});$ where $var element = document.getElementById("moose-equation-2ecd9a98-9269-444e-a3b3-e3eeb7ada28e");katex.render("T", element, {displayMode:false,throwOnError:false,macros:{"\\eqc":"\\,,","\\eqp":"\\,.","\\pd":"\\frac{\\partial #1}{\\partial #2}","\\pr":"\\left(#1\\right)","\\ddt":"\\frac{d #1}{d t}"}});$ is the temperature in Kelvin.

If between two and four data points are provided, a linear least-squares fit is used to calculate $var element = document.getElementById("moose-equation-38a453a4-3700-40b6-8d25-26257d13d94c");katex.render("\\log_{10}(K_eq)", element, {displayMode:false,throwOnError:false,macros:{"\\eqc":"\\,,","\\eqp":"\\,.","\\pd":"\\frac{\\partial #1}{\\partial #2}","\\pr":"\\left(#1\\right)","\\ddt":"\\frac{d #1}{d t}"}});$ .

If only one data point is provided, then $var element = document.getElementById("moose-equation-66216cb9-a8b8-4f88-bc2a-4abb25da46f0");katex.render("\\log_{10}(K_eq)", element, {displayMode:false,throwOnError:false,macros:{"\\eqc":"\\,,","\\eqp":"\\,.","\\pd":"\\frac{\\partial #1}{\\partial #2}","\\pr":"\\left(#1\\right)","\\ddt":"\\frac{d #1}{d t}"}});$ is set as a constant value.

Example Input File Syntax

[AuxKernels]
  [./logk]
    type = EquilibriumConstantAux
    temperature = temperature
    temperature_points = '273.16 298.15 333.15 373.15 423.15 473.15 523.15 573.15'
    logk_points = '-6.5804 -6.3447 -6.2684 -6.3882 -6.7235 -7.1969 -7.7868 -8.5280'
    variable = logk
  [../]
[]

Input Parameters

logk_pointslog(Keq) data evaluated at each value of temperature_points
C++ Type:std::vector<double>
Unit:(no unit assumed)
Controllable:No
Description:log(Keq) data evaluated at each value of temperature_points
temperature_pointsTemperature points where log(Keq) data is evaluated (K)
C++ Type:std::vector<double>
Unit:(no unit assumed)
Controllable:No
Description:Temperature points where log(Keq) data is evaluated (K)
variableThe name of the variable that this object applies to
C++ Type:AuxVariableName
Unit:(no unit assumed)
Controllable:No
Description:The name of the variable that this object applies to

Required Parameters

blockThe list of blocks (ids or names) that this object will be applied
C++ Type:std::vector<SubdomainName>
Unit:(no unit assumed)
Controllable:No
Description:The list of blocks (ids or names) that this object will be applied
boundaryThe list of boundaries (ids or names) from the mesh where this object applies
C++ Type:std::vector<BoundaryName>
Unit:(no unit assumed)
Controllable:No
Description:The list of boundaries (ids or names) from the mesh where this object applies
check_boundary_restrictedTrueWhether to check for multiple element sides on the boundary in the case of a boundary restricted, element aux variable. Setting this to false will allow contribution to a single element's elemental value(s) from multiple boundary sides on the same element (example: when the restricted boundary exists on two or more sides of an element, such as at a corner of a mesh
Default:True
C++ Type:bool
Unit:(no unit assumed)
Controllable:No
Description:Whether to check for multiple element sides on the boundary in the case of a boundary restricted, element aux variable. Setting this to false will allow contribution to a single element's elemental value(s) from multiple boundary sides on the same element (example: when the restricted boundary exists on two or more sides of an element, such as at a corner of a mesh
execute_onLINEAR TIMESTEP_ENDThe list of flag(s) indicating when this object should be executed. For a description of each flag, see https://mooseframework.inl.gov/source/interfaces/SetupInterface.html.
Default:LINEAR TIMESTEP_END
C++ Type:ExecFlagEnum
Unit:(no unit assumed)
Options:XFEM_MARK, FORWARD, ADJOINT, HOMOGENEOUS_FORWARD, ADJOINT_TIMESTEP_BEGIN, ADJOINT_TIMESTEP_END, NONE, INITIAL, LINEAR, NONLINEAR_CONVERGENCE, NONLINEAR, POSTCHECK, TIMESTEP_END, TIMESTEP_BEGIN, MULTIAPP_FIXED_POINT_END, MULTIAPP_FIXED_POINT_BEGIN, FINAL, CUSTOM, PRE_DISPLACE
Controllable:No
Description:The list of flag(s) indicating when this object should be executed. For a description of each flag, see https://mooseframework.inl.gov/source/interfaces/SetupInterface.html.
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.
temperature298.15The temperature of the aqueous phase (K). Default is 298.15K
Default:298.15
C++ Type:std::vector<VariableName>
Unit:(no unit assumed)
Controllable:No
Description:The temperature of the aqueous phase (K). Default is 298.15K
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
Unit:(no unit assumed)
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.

Optional Parameters

control_tagsAdds user-defined labels for accessing object parameters via control logic.
C++ Type:std::vector<std::string>
Unit:(no unit assumed)
Controllable:No
Description:Adds user-defined labels for accessing object parameters via control logic.
enableTrueSet the enabled status of the MooseObject.
Default:True
C++ Type:bool
Unit:(no unit assumed)
Controllable:Yes
Description:Set the enabled status of the MooseObject.
seed0The seed for the master random number generator
Default:0
C++ Type:unsigned int
Unit:(no unit assumed)
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
Unit:(no unit assumed)
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

Input Files

(modules/chemical_reactions/test/tests/equilibrium_const/linear.i)
(modules/chemical_reactions/test/tests/equilibrium_const/constant.i)
(modules/chemical_reactions/test/tests/equilibrium_const/maier_kelly.i)

(modules/chemical_reactions/test/tests/equilibrium_const/maier_kelly.i)

# Test of EquilibriumConstantAux with eight log10(Keq) values.
# The resulting equilibrium constant should be a Maier-Kelly best fit.

[Mesh]
  type = GeneratedMesh
  dim = 2
  nx = 10
[]

[AuxVariables]
  [./logk]
  [../]
[]

[AuxKernels]
  [./logk]
    type = EquilibriumConstantAux
    temperature = temperature
    temperature_points = '273.16 298.15 333.15 373.15 423.15 473.15 523.15 573.15'
    logk_points = '-6.5804 -6.3447 -6.2684 -6.3882 -6.7235 -7.1969 -7.7868 -8.5280'
    variable = logk
  [../]
[]

[Variables]
  [./temperature]
  [../]
[]

[Kernels]
  [./temperature]
    type = Diffusion
    variable = temperature
  [../]
[]

[BCs]
  [./left]
    type = DirichletBC
    variable = temperature
    value = 300
    boundary = left
  [../]
  [./right]
    type = DirichletBC
    variable = temperature
    value = 573.15
    boundary = right
  [../]
[]

[Executioner]
  type = Steady
[]

[Outputs]
  exodus = true
[]

(modules/chemical_reactions/test/tests/equilibrium_const/linear.i)

# Test of EquilibriumConstantAux with three log(K) values.
# The resulting equilibrium constant should be a linear best fit.

[Mesh]
  type = GeneratedMesh
  dim = 2
  nx = 10
[]

[AuxVariables]
  [./logk]
  [../]
[]

[AuxKernels]
  [./logk]
    type = EquilibriumConstantAux
    temperature = temperature
    temperature_points = '200 300 400'
    logk_points = '1.8 1.5 1.2'
    variable = logk
  [../]
[]

[Variables]
  [./temperature]
  [../]
[]

[Kernels]
  [./temperature]
    type = Diffusion
    variable = temperature
  [../]
[]

[BCs]
  [./left]
    type = DirichletBC
    variable = temperature
    value = 150
    boundary = left
  [../]
  [./right]
    type = DirichletBC
    variable = temperature
    value = 400
    boundary = right
  [../]
[]

[Executioner]
  type = Steady
[]

[Outputs]
  exodus = true
[]

(modules/chemical_reactions/test/tests/equilibrium_const/constant.i)

# Test of EquilibriumConstantAux with a single log(K) value.
# The resulting equilibrium constant should simple be constant.

[Mesh]
  type = GeneratedMesh
  dim = 2
  nx = 10
[]

[AuxVariables]
  [./logk]
  [../]
[]

[AuxKernels]
  [./logk]
    type = EquilibriumConstantAux
    temperature = temperature
    temperature_points = 300
    logk_points = 1.23
    variable = logk
  [../]
[]

[Variables]
  [./temperature]
  [../]
[]

[Kernels]
  [./temperature]
    type = Diffusion
    variable = temperature
  [../]
[]

[BCs]
  [./left]
    type = DirichletBC
    variable = temperature
    value = 150
    boundary = left
  [../]
  [./right]
    type = DirichletBC
    variable = temperature
    value = 400
    boundary = right
  [../]
[]

[Executioner]
  type = Steady
[]

[Outputs]
  exodus = true
[]

(modules/chemical_reactions/test/tests/equilibrium_const/maier_kelly.i)

# Test of EquilibriumConstantAux with eight log10(Keq) values.
# The resulting equilibrium constant should be a Maier-Kelly best fit.

[Mesh]
  type = GeneratedMesh
  dim = 2
  nx = 10
[]

[AuxVariables]
  [./logk]
  [../]
[]

[AuxKernels]
  [./logk]
    type = EquilibriumConstantAux
    temperature = temperature
    temperature_points = '273.16 298.15 333.15 373.15 423.15 473.15 523.15 573.15'
    logk_points = '-6.5804 -6.3447 -6.2684 -6.3882 -6.7235 -7.1969 -7.7868 -8.5280'
    variable = logk
  [../]
[]

[Variables]
  [./temperature]
  [../]
[]

[Kernels]
  [./temperature]
    type = Diffusion
    variable = temperature
  [../]
[]

[BCs]
  [./left]
    type = DirichletBC
    variable = temperature
    value = 300
    boundary = left
  [../]
  [./right]
    type = DirichletBC
    variable = temperature
    value = 573.15
    boundary = right
  [../]
[]

[Executioner]
  type = Steady
[]

[Outputs]
  exodus = true
[]

Description
Example Input File Syntax
Input Parameters
Input Files