EquilibriumConstantAux

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

Description

Calculates the equilibrium constant given a series of temperature - points, which is returned as .

If more than five points are provided, is calculated using a Maier-Kelly type fit

(1) where is the temperature in Kelvin.

If between two and four data points are provided, a linear least-squares fit is used to calculate .

If only one data point is provided, then 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
  [../]
[]
(modules/chemical_reactions/test/tests/equilibrium_const/maier_kelly.i)

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

  • 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)

Required Parameters

  • 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.

    Default:LINEAR TIMESTEP_END

    C++ Type:ExecFlagEnum

    Options:NONE INITIAL LINEAR NONLINEAR TIMESTEP_END TIMESTEP_BEGIN FINAL CUSTOM

    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.

  • 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

  • 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

  • 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

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