EquilibriumConstantAux

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

Description

Calculates the equilibrium constant $var element = document.getElementById("moose-equation-9fc121a9-975e-429e-9531-c38bd984806c");katex.render("K_{eq}", element, {displayMode:false,throwOnError:false,macros:{"\\pf":"\\frac{\\partial #1}{\\partial #2}"}});$ given a series of temperature - $var element = document.getElementById("moose-equation-3b810344-1c7d-487d-902c-23ebcd15faa2");katex.render("\\log_{10}(K_eq)", element, {displayMode:false,throwOnError:false,macros:{"\\pf":"\\frac{\\partial #1}{\\partial #2}"}});$ points, which is returned as $var element = document.getElementById("moose-equation-1e257e9f-c5d2-4e29-8965-fceb0f00afd5");katex.render("\\log_{10}(K_eq)", element, {displayMode:false,throwOnError:false,macros:{"\\pf":"\\frac{\\partial #1}{\\partial #2}"}});$ .

If more than five points are provided, $var element = document.getElementById("moose-equation-58ca5b31-008f-4a8e-93fd-2c0d06c534af");katex.render("\\log_{10}(K_eq)", element, {displayMode:false,throwOnError:false,macros:{"\\pf":"\\frac{\\partial #1}{\\partial #2}"}});$ is calculated using a Maier-Kelly type fit

$var element = document.getElementById("moose-equation-de3fb76f-a05d-4d0a-8031-6c6a4fdeee14");katex.render("\\log_{10}(K_{eq}) = c_1 \\log(T) + c_2 + c_3 T + c_4/T + c_5/T^2,", element, {displayMode:true,throwOnError:false,macros:{"\\pf":"\\frac{\\partial #1}{\\partial #2}"}});$ where $var element = document.getElementById("moose-equation-61ee6c67-8f11-471d-aa28-4677475477b0");katex.render("T", element, {displayMode:false,throwOnError:false,macros:{"\\pf":"\\frac{\\partial #1}{\\partial #2}"}});$ is the temperature in Kelvin.

If between two and four data points are provided, a linear least-squares fit is used to calculate $var element = document.getElementById("moose-equation-49d8f2c8-8f42-4d56-9cfd-d3f318e1d012");katex.render("\\log_{10}(K_eq)", element, {displayMode:false,throwOnError:false,macros:{"\\pf":"\\frac{\\partial #1}{\\partial #2}"}});$ .

If only one data point is provided, then $var element = document.getElementById("moose-equation-9265c5b8-2d5c-4095-b7ec-4d2e3dd7c62b");katex.render("\\log_{10}(K_eq)", element, {displayMode:false,throwOnError:false,macros:{"\\pf":"\\frac{\\partial #1}{\\partial #2}"}});$ 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
  [../]
[]

/opt/civet/build_0/moose/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
[]

Input Parameters

logk_pointslog(Keq) data evaluated at each value of temperature_points
C++ Type:std::vector
Options:
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
Options:
Description:Temperature points where log(Keq) data is evaluated (K)
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.
temperature298.15The temperature of the aqueous phase (K). Default is 298.15K
Default:298.15
C++ Type:std::vector
Options:
Description:The temperature of the aqueous phase (K). Default is 298.15K

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/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/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

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