ChemicalComposition Action System

note:For Thermochimica module

This action is designed for use with thermochemistry library Thermochimica Piro et al. (2013). Check out the corresponding submodule by running git submodule update --init --checkout modules/chemical_reactions/contrib/thermochimica.

Description

The ChemicalComposition action simplifies the initialization of variables for thermochemical modeling and the thermodynamic material model. It initializes auxiliary variables based on the elements parameter (recommended in the GlobalParameters block). The created variables have names of chemical elements used in the model and can be passed to other objects in the simulation.

Example Input File Syntax

An example of the ChemicalComposition block is shown in Listing 1. It will create two aux variables Mo and Ru, initialize their values over the entire model to values specified in file ic.csv, and read in thermodynamic material model defined in file Kaye_NobleMetals.dat.

Listing 1:

[GlobalParams<<<{"href": "../GlobalParams/index.html"}>>>]
  elements = 'Mo Ru'
  output_phases = 'BCCN HCPN'
  output_species = 'BCCN:Mo HCPN:Mo BCCN:Ru HCPN:Ru'
  output_element_potentials = 'mu:Mo mu:Ru'
  output_vapor_pressures = 'vp:gas_ideal:Mo'
  output_element_phases = 'ep:BCCN:Mo'
[]

[ChemicalComposition<<<{"href": "index.html"}>>>]
  [thermo]
    thermofile<<<{"description": "Thermodynamics model file"}>>> = Kaye_NobleMetals.dat
    initial_values<<<{"description": "The CSV file name with initial conditions."}>>> = ic.csv
    temperature<<<{"description": "Name of temperature variable"}>>> = 2250
    reinitialization_type<<<{"description": "Reinitialization scheme to use with Thermochimica"}>>> = nodal
  []
[]

"initial_values" can be used for initialization of the variables specified in the vector elements of the block [GlobalParams]. The initialization file is expected to be in comma-separated value(csv) format as shown in Listing 2. The first line of the file is ignored.

Listing 2: Initialization of chemical elements variables from a file.

name,value
Mo,0.8
Ru,0.2

Subblocks

The subblocks of the ChemicalComposition action are what triggers MOOSE objects to be built. If no block restrictions apply to the constructed ThermochimicaElementData or ThermochimicaNodalData, a single subblock can be used.

If different user objects are needed, multiple subblocks with subdomain restrictions can be used.

[ChemicalComposition<<<{"href": "index.html"}>>>]
  tunit<<<{"description": "Temperature Unit"}>>> = K
  punit<<<{"description": "Pressure Unit"}>>> = atm
  munit<<<{"description": "Mass Unit"}>>> = moles
  is_fv<<<{"description": "Should the variables set up by action be of FV type"}>>> = true
  temperature<<<{"description": "Name of temperature variable"}>>> = T
  [block_0]
    block<<<{"description": "The list of blocks (ids or names) that this object will be applied"}>>> = '0'
    elements<<<{"description": "List of chemical elements (or ALL)"}>>> = 'Mo Ru'
    thermofile<<<{"description": "Thermodynamics model file"}>>> = Kaye_NobleMetals.dat
    output_phases<<<{"description": "List of phases to be output"}>>> = 'BCCN HCPN'
    output_species<<<{"description": "List species for which concentration in the phases is needed"}>>> = 'BCCN:Mo'
    is_fv<<<{"description": "Should the variables set up by action be of FV type"}>>> = false
    output_species_unit<<<{"description": "Mass unit for output species: mole_fractions or moles"}>>> = mole_fraction
  []
  [block_1]
    block<<<{"description": "The list of blocks (ids or names) that this object will be applied"}>>> = '1'
    elements<<<{"description": "List of chemical elements (or ALL)"}>>> = 'Fe O'
    thermofile<<<{"description": "Thermodynamics model file"}>>> = FeTiVO.dat
    output_phases<<<{"description": "List of phases to be output"}>>> = 'gas_ideal'
    output_species<<<{"description": "List species for which concentration in the phases is needed"}>>> = 'SlagBsoln:Fe2O3'
    output_species_unit<<<{"description": "Mass unit for output species: mole_fractions or moles"}>>> = moles
  []
[]

Parameters supplied at the [ChemicalComposition] level act as defaults for the action subblocks but can be overridden by specifying the parameter within the subblock.

Input Parameters

active__all__ If specified only the blocks named will be visited and made active
Default:__all__
C++ Type:std::vector<std::string>
Controllable:No
Description:If specified only the blocks named will be visited and made active
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
elementsALL List of chemical elements (or ALL)
Default:ALL
C++ Type:std::vector<std::string>
Controllable:No
Description:List of chemical elements (or ALL)
execute_onINITIAL TIMESTEP_ENDWhen to execute the ThermochimicaData UO
Default:INITIAL TIMESTEP_END
C++ Type:ExecFlagEnum
Options:NONE, INITIAL, LINEAR, LINEAR_CONVERGENCE, NONLINEAR, NONLINEAR_CONVERGENCE, POSTCHECK, TIMESTEP_END, TIMESTEP_BEGIN, MULTIAPP_FIXED_POINT_END, MULTIAPP_FIXED_POINT_BEGIN, MULTIAPP_FIXED_POINT_CONVERGENCE, FINAL, CUSTOM
Controllable:No
Description:When to execute the ThermochimicaData UO
inactiveIf specified blocks matching these identifiers will be skipped.
C++ Type:std::vector<std::string>
Controllable:No
Description:If specified blocks matching these identifiers will be skipped.
initial_valuesThe CSV file name with initial conditions.
C++ Type:FileName
Controllable:No
Description:The CSV file name with initial conditions.
is_fvFalseShould the variables set up by action be of FV type
Default:False
C++ Type:bool
Controllable:No
Description:Should the variables set up by action be of FV type
munitMass Unit
C++ Type:MooseEnum
Options:mole_fraction, atom_fraction, atoms, moles, gram-atoms, mass_fraction, kilograms, grams, pounds
Controllable:No
Description:Mass Unit
output_element_phasesList of elements whose molar amounts in specific phases are requested
C++ Type:std::vector<std::string>
Controllable:No
Description:List of elements whose molar amounts in specific phases are requested
output_element_potentialsList of chemical elements for which chemical potentials are requested
C++ Type:std::vector<std::string>
Controllable:No
Description:List of chemical elements for which chemical potentials are requested
output_phasesList of phases to be output
C++ Type:std::vector<std::string>
Controllable:No
Description:List of phases to be output
output_speciesList species for which concentration in the phases is needed
C++ Type:std::vector<std::string>
Controllable:No
Description:List species for which concentration in the phases is needed
output_species_unitMass unit for output species: mole_fractions or moles
C++ Type:MooseEnum
Options:moles, mole_fraction
Controllable:No
Description:Mass unit for output species: mole_fractions or moles
output_vapor_pressuresList of gas phase species for which vapor pressures are requested
C++ Type:std::vector<std::string>
Controllable:No
Description:List of gas phase species for which vapor pressures are requested
pressureName of pressure variable
C++ Type:std::vector<VariableName>
Unit:(no unit assumed)
Controllable:No
Description:Name of pressure variable
punitPressure Unit
C++ Type:MooseEnum
Options:atm, psi, bar, Pa, kPa
Controllable:No
Description:Pressure Unit
reinitialization_typenodalReinitialization scheme to use with Thermochimica
Default:nodal
C++ Type:MooseEnum
Options:none, time, nodal
Controllable:No
Description:Reinitialization scheme to use with Thermochimica
temperatureName of temperature variable
C++ Type:std::vector<VariableName>
Unit:(no unit assumed)
Controllable:No
Description:Name of temperature variable
thermofileThermodynamics model file
C++ Type:FileName
Controllable:No
Description:Thermodynamics model file
tunitTemperature Unit
C++ Type:MooseEnum
Options:K, C, F, R
Controllable:No
Description:Temperature Unit
uo_nameThermochimicaName of the ThermochimicaDataUserObject.
Default:Thermochimica
C++ Type:std::string
Controllable:No
Description:Name of the ThermochimicaDataUserObject.

Optional 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.

Advanced Parameters

References

M.H.A. Piro, S. Simunovic, T.M. Besmann, B.J. Lewis, and W.T. Thompson. The thermochemistry library thermochimica. Computational Materials Science, 67:266–272, 2013. URL: https://www.sciencedirect.com/science/article/pii/S0927025612005502, doi:https://doi.org/10.1016/j.commatsci.2012.09.011.

@article{piro2013,
    author = "Piro, M.H.A. and Simunovic, S. and Besmann, T.M. and Lewis, B.J. and Thompson, W.T.",
    title = "The thermochemistry library Thermochimica",
    journal = "Computational Materials Science",
    volume = "67",
    pages = "266-272",
    year = "2013",
    issn = "0927-0256",
    doi = "https://doi.org/10.1016/j.commatsci.2012.09.011",
    url = "https://www.sciencedirect.com/science/article/pii/S0927025612005502"
}

(moose/modules/chemical_reactions/test/tests/thermochimica/csv_ic.i)

[Mesh]
  [gen]
    type = GeneratedMeshGenerator
    dim = 2
    nx = 1
    ny = 1
  []
[]

[GlobalParams]
  elements = 'Mo Ru'
  output_phases = 'BCCN HCPN'
  output_species = 'BCCN:Mo HCPN:Mo BCCN:Ru HCPN:Ru'
  output_element_potentials = 'mu:Mo mu:Ru'
  output_vapor_pressures = 'vp:gas_ideal:Mo'
  output_element_phases = 'ep:BCCN:Mo'
[]

[ChemicalComposition]
  [thermo]
    thermofile = Kaye_NobleMetals.dat
    initial_values = ic.csv
    temperature = 2250
    reinitialization_type = nodal
  []
[]

[Problem]
  solve = false
[]

[Executioner]
  type = Steady
[]

[Outputs]
  exodus = true
[]

(moose/modules/chemical_reactions/test/tests/thermochimica/MoRu_subblock.i)

[Mesh]
  [two_blocks]
    type = CartesianMeshGenerator
    dim = 2
    dx = '0.5 1.0'
    dy = '1.0'
    ix = '5 5'
    iy = '5'
    subdomain_id = '0 1'
  []
[]

[ChemicalComposition]
  tunit = K
  punit = atm
  munit = moles
  is_fv = true
  temperature = T
  [block_0]
    block = '0'
    elements = 'Mo Ru'
    thermofile = Kaye_NobleMetals.dat
    output_phases = 'BCCN HCPN'
    output_species = 'BCCN:Mo'
    is_fv = false
    output_species_unit = mole_fraction
  []
  [block_1]
    block = '1'
    elements = 'Fe O'
    thermofile = FeTiVO.dat
    output_phases = 'gas_ideal'
    output_species = 'SlagBsoln:Fe2O3'
    output_species_unit = moles
  []
[]

[ICs]
  [Mo]
    type = FunctionIC
    variable = Mo
    function = '0.8*(1-x)+4.3*x'
    block = '0'
  []
  [Ru]
    type = FunctionIC
    variable = Ru
    function = '0.2*(1-x)+4.5*x'
    block = '0'
  []
  [O]
    type = FunctionIC
    variable = O
    function = '2.0*(1-x)+1.6*x'
    block = '1'
  []
  [Fe]
    type = FunctionIC
    variable = Fe
    function = '0.5*(1-x)+0.25*x'
    block = '1'
  []
[]

[AuxVariables]
  [T]
    type = MooseVariable
  []
[]

[AuxKernels]
  [T]
    type = ParsedAux
    variable = T
    use_xyzt = true
    expression = '1250.0+1000.0*(x/1.5)'
    execute_on = 'INITIAL'
  []
[]

[Problem]
  solve = false
[]

[Executioner]
  type = Steady
[]

[Outputs]
  exodus = true
[]

Description
Example Input File Syntax
Input Parameters
References