VanDerWaalsFreeEnergy

Free energy of a Van der Waals gas.

This material defines the Helmholtz free energy density $var element = document.getElementById("moose-equation-6faefd77-a6ab-47f4-a448-d84dcd1c95f3");katex.render("f", element, {displayMode:false,throwOnError:false,macros:{"\\eqc":"\\,,","\\eqp":"\\,.","\\pd":"\\frac{\\partial #1}{\\partial #2}","\\pr":"\\left(#1\\right)","\\ddt":"\\frac{d #1}{d t}"}});$ of a Van der Waals gas.

$var element = document.getElementById("moose-equation-b3fa95cb-cbbd-4214-a720-6f1f71c133fb");katex.render("f = \\frac FV = \\frac 1V(U - TS) = -nk_BT\\left(1+\\ln n_Q\\left(\\frac1n-b\\right)\\right)-n^2a", element, {displayMode:true,throwOnError:false,macros:{"\\eqc":"\\,,","\\eqp":"\\,.","\\pd":"\\frac{\\partial #1}{\\partial #2}","\\pr":"\\left(#1\\right)","\\ddt":"\\frac{d #1}{d t}"}});$

where $var element = document.getElementById("moose-equation-46175028-0cfb-4b0b-93f7-f6a98f973969");katex.render("a", element, {displayMode:false,throwOnError:false,macros:{"\\eqc":"\\,,","\\eqp":"\\,.","\\pd":"\\frac{\\partial #1}{\\partial #2}","\\pr":"\\left(#1\\right)","\\ddt":"\\frac{d #1}{d t}"}});$ (a) and $var element = document.getElementById("moose-equation-a7c5cc7e-86ee-489d-ad70-a4946f6517a6");katex.render("b", element, {displayMode:false,throwOnError:false,macros:{"\\eqc":"\\,,","\\eqp":"\\,.","\\pd":"\\frac{\\partial #1}{\\partial #2}","\\pr":"\\left(#1\\right)","\\ddt":"\\frac{d #1}{d t}"}});$ (b) are the Van der Waals coefficients, and !include GasFreeEnergyBase.md

Input Parameters

TTemperature
C++ Type:std::vector<VariableName>
Unit:(no unit assumed)
Controllable:No
Description:Temperature
aVan der Waals coefficient a (default mass_unit_conversion requires this to be in [eV*Ang^3])
C++ Type:double
Unit:(no unit assumed)
Controllable:No
Description:Van der Waals coefficient a (default mass_unit_conversion requires this to be in [eV*Ang^3])
bVan der Waals molecular exclusion volume b (default mass_unit_conversion requires this to be in [Ang^3])
C++ Type:double
Unit:(no unit assumed)
Controllable:No
Description:Van der Waals molecular exclusion volume b (default mass_unit_conversion requires this to be in [Ang^3])
cConcentration variable
C++ Type:std::vector<VariableName>
Unit:(no unit assumed)
Controllable:No
Description:Concentration variable
mGas atom mass (the default mass_unit_conversion requires this to be in [u])
C++ Type:double
Unit:(no unit assumed)
Controllable:No
Description:Gas atom mass (the default mass_unit_conversion requires this to be in [u])
omegaLattice site volume (default mass_unit_conversion requires this to be in [Ang^3])
C++ Type:double
Unit:(no unit assumed)
Controllable:No
Description:Lattice site volume (default mass_unit_conversion requires this to be in [Ang^3])

Required Parameters

additional_derivative_symbolsA list of additional (non-variable) symbols (such as material property or postprocessor names) to take derivatives w.r.t.
C++ Type:std::vector<std::string>
Controllable:No
Description:A list of additional (non-variable) symbols (such as material property or postprocessor names) to take derivatives w.r.t.
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
boundaryThe list of boundaries (ids or names) from the mesh where this object applies
C++ Type:std::vector<BoundaryName>
Controllable:No
Description:The list of boundaries (ids or names) from the mesh where this object applies
computeTrueWhen false, MOOSE will not call compute methods on this material. The user must call computeProperties() after retrieving the MaterialBase via MaterialBasePropertyInterface::getMaterialBase(). Non-computed MaterialBases are not sorted for dependencies.
Default:True
C++ Type:bool
Controllable:No
Description:When false, MOOSE will not call compute methods on this material. The user must call computeProperties() after retrieving the MaterialBase via MaterialBasePropertyInterface::getMaterialBase(). Non-computed MaterialBases are not sorted for dependencies.
constant_onNONEWhen ELEMENT, MOOSE will only call computeQpProperties() for the 0th quadrature point, and then copy that value to the other qps.When SUBDOMAIN, MOOSE will only call computeQpProperties() for the 0th quadrature point, and then copy that value to the other qps. Evaluations on element qps will be skipped
Default:NONE
C++ Type:MooseEnum
Options:NONE, ELEMENT, SUBDOMAIN
Controllable:No
Description:When ELEMENT, MOOSE will only call computeQpProperties() for the 0th quadrature point, and then copy that value to the other qps.When SUBDOMAIN, MOOSE will only call computeQpProperties() for the 0th quadrature point, and then copy that value to the other qps. Evaluations on element qps will be skipped
declare_suffixAn optional suffix parameter that can be appended to any declared 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 declared properties. The suffix will be prepended with a '_' character.
derivative_order3Maximum order of derivatives taken
Default:3
C++ Type:unsigned int
Controllable:No
Description:Maximum order of derivatives taken
epsilon0Fuzzy comparison tolerance
Default:0
C++ Type:double
Unit:(no unit assumed)
Controllable:No
Description:Fuzzy comparison tolerance
error_on_missing_material_propertiesTrueThrow an error if any explicitly requested material property does not exist. Otherwise assume it to be zero.
Default:True
C++ Type:bool
Controllable:No
Description:Throw an error if any explicitly requested material property does not exist. Otherwise assume it to be zero.
extra_symbolsSpecial symbols, like point coordinates, time, and timestep size.
C++ Type:MultiMooseEnum
Options:x, y, z, t, dt
Controllable:No
Description:Special symbols, like point coordinates, time, and timestep size.
log_tol0.1The logarithm in the free energy is evaluated using a Taylor expansion below this value. This allows formulating free energies for systems where the molecular volume is smaller than the exclusion volume b.
Default:0.1
C++ Type:double
Unit:(no unit assumed)
Controllable:No
Description:The logarithm in the free energy is evaluated using a Taylor expansion below this value. This allows formulating free energies for systems where the molecular volume is smaller than the exclusion volume b.
property_nameFName of the parsed material property
Default:F
C++ Type:std::string
Controllable:No
Description:Name of the parsed material property
upstream_materialsList of upstream material properties that must be evaluated when compute=false
C++ Type:std::vector<MaterialName>
Controllable:No
Description:List of upstream material properties that must be evaluated when compute=false

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.
enableTrueSet the enabled status of the MooseObject.
Default:True
C++ Type:bool
Controllable:Yes
Description:Set the enabled status of the MooseObject.
implicitTrueDetermines whether this object is calculated using an implicit or explicit form
Default:True
C++ Type:bool
Controllable:No
Description:Determines whether this object is calculated using an implicit or explicit form
seed0The seed for the master random number generator
Default:0
C++ Type:unsigned int
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
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

disable_fpoptimizerFalseDisable the function parser algebraic optimizer
Default:False
C++ Type:bool
Controllable:No
Description:Disable the function parser algebraic optimizer
enable_ad_cacheTrueEnable caching of function derivatives for faster startup time
Default:True
C++ Type:bool
Controllable:No
Description:Enable caching of function derivatives for faster startup time
enable_auto_optimizeTrueEnable automatic immediate optimization of derivatives
Default:True
C++ Type:bool
Controllable:No
Description:Enable automatic immediate optimization of derivatives
enable_jitTrueEnable just-in-time compilation of function expressions for faster evaluation
Default:True
C++ Type:bool
Controllable:No
Description:Enable just-in-time compilation of function expressions for faster evaluation
evalerror_behaviornanWhat to do if evaluation error occurs. Options are to pass a nan, pass a nan with a warning, throw a error, or throw an exception
Default:nan
C++ Type:MooseEnum
Options:nan, nan_warning, error, exception
Controllable:No
Description:What to do if evaluation error occurs. Options are to pass a nan, pass a nan with a warning, throw a error, or throw an exception

Parsed Expression Advanced Parameters

h4.13567e-15Planck constant - units need to be consistent with the units of omega (default in [eV*s])
Default:4.13567e-15
C++ Type:double
Unit:(no unit assumed)
Controllable:No
Description:Planck constant - units need to be consistent with the units of omega (default in [eV*s])
kB8.61733e-05Boltzmann constant (default in [eV/K])
Default:8.61733e-05
C++ Type:double
Unit:(no unit assumed)
Controllable:No
Description:Boltzmann constant (default in [eV/K])
mass_unit_conversion1.03643e-28Conversion factor to get the gas atom mass in [eV*s^2/Ang^2] (defaults to [eV*s^2/(Ang^2*u)])
Default:1.03643e-28
C++ Type:double
Unit:(no unit assumed)
Controllable:No
Description:Conversion factor to get the gas atom mass in [eV*s^2/Ang^2] (defaults to [eV*s^2/(Ang^2*u)])

Units Parameters

output_propertiesList of material properties, from this material, to output (outputs must also be defined to an output type)
C++ Type:std::vector<std::string>
Controllable:No
Description:List of material properties, from this material, to output (outputs must also be defined to an output type)
outputsnone Vector of output names where you would like to restrict the output of variables(s) associated with this object
Default:none
C++ Type:std::vector<OutputName>
Controllable:No
Description:Vector of output names where you would like to restrict the output of variables(s) associated with this object

Outputs Parameters

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.
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
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.

Material Property Retrieval Parameters

Input Files

(modules/phase_field/test/tests/free_energy_material/VanDerWaalsFreeEnergy.i)

(modules/phase_field/test/tests/free_energy_material/VanDerWaalsFreeEnergy.i)

[Mesh]
  type = GeneratedMesh
  dim = 2
  nx = 20
  ny = 20
  elem_type = QUAD4
[]

[Variables]
  [./c]
    [./InitialCondition]
      type = FunctionIC
      function = x*0.4+0.001
    [../]
  [../]
  [./T]
    [./InitialCondition]
      type = FunctionIC
      function = y*1999+1
    [../]
  [../]
[]

[Materials]
  [./free_energy]
    type =  VanDerWaalsFreeEnergy
    property_name = Fgas
    m = 134 # Xenon
    a = 7.3138
    b = 84.77
    omega = 41
    c = c
    T = T
    outputs = exodus
  [../]
[]

[Problem]
  solve = false
  kernel_coverage_check = false
[]

[Executioner]
  type = Transient
  num_steps = 1
[]

[Outputs]
  exodus = true
[]

Input Parameters
Input Files