VanDerWaalsFreeEnergy

Free energy of a Van der Waals gas.

This material defines the Helmholtz free energy density $var element = document.getElementById("moose-equation-3ba223ef-b780-4f68-8c37-75dac20d9c33");katex.render("f", element, {displayMode:false,throwOnError:false});$ of a Van der Waals gas.

$(1)var element = document.getElementById("moose-equation-61d1f0b1-accb-4e45-adf7-71e8aad0bf21");katex.render("f = \\frac FV = \\frac 1V(U - TS) = -nk_BT\\left(1+\\ln n_Q\\left(\\frac1n-b\\right)\\right)-n^2a", element, {displayMode:true,throwOnError:false});$

where $var element = document.getElementById("moose-equation-ca6c504d-0076-4847-b3e5-c7ff24dbf254");katex.render("a", element, {displayMode:false,throwOnError:false});$ (a) and $var element = document.getElementById("moose-equation-e0e04652-c617-48e1-a691-2c8561f675fb");katex.render("b", element, {displayMode:false,throwOnError:false});$ (b) are the Van der Waals coefficients, and !include GasFreeEnergyBase.md

Input Parameters

aVan der Waals coeefficient a (default mass_unit_conversion requires this to be in [eV*Ang^3])
C++ Type:double
Options:
Description:Van der Waals coeefficient a (default mass_unit_conversion requires this to be in [eV*Ang^3])
cConcentration variable
C++ Type:std::vector
Options:
Description:Concentration variable
bVan der Waals molecular exclusion volume b (default mass_unit_conversion requires this to be in [Ang^3])
C++ Type:double
Options:
Description:Van der Waals molecular exclusion volume b (default mass_unit_conversion requires this to be in [Ang^3])
mGas atom mass (the default mass_unit_conversion requires this to be in [u])
C++ Type:double
Options:
Description:Gas atom mass (the default mass_unit_conversion requires this to be in [u])
TTemperature
C++ Type:std::vector
Options:
Description:Temperature
omegaLattice site volume (default mass_unit_conversion requires this to be in [Ang^3])
C++ Type:double
Options:
Description:Lattice site volume (default mass_unit_conversion requires this to be in [Ang^3])

Required Parameters

computeTrueWhen false, MOOSE will not call compute methods on this material. The user must call computeProperties() after retrieving the Material via MaterialPropertyInterface::getMaterial(). Non-computed Materials are not sorted for dependencies.
Default:True
C++ Type:bool
Options:
Description:When false, MOOSE will not call compute methods on this material. The user must call computeProperties() after retrieving the Material via MaterialPropertyInterface::getMaterial(). Non-computed Materials are not sorted for dependencies.
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
Options:
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.
f_nameFBase name of the free energy function (used to name the material properties)
Default:F
C++ Type:std::string
Options:
Description:Base name of the free energy function (used to name the material properties)
derivative_order3Maximum order of derivatives taken
Default:3
C++ Type:unsigned int
Options:
Description:Maximum order of derivatives taken
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
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

fail_on_evalerrorFalseFail fatally if a function evaluation returns an error code (otherwise just pass on NaN)
Default:False
C++ Type:bool
Options:
Description:Fail fatally if a function evaluation returns an error code (otherwise just pass on NaN)
enableTrueSet the enabled status of the MooseObject.
Default:True
C++ Type:bool
Options:
Description:Set the enabled status of the MooseObject.
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.
enable_jitTrueEnable just-in-time compilation of function expressions for faster evaluation
Default:True
C++ Type:bool
Options:
Description:Enable just-in-time compilation of function expressions for faster evaluation
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.
seed0The seed for the master random number generator
Default:0
C++ Type:unsigned int
Options:
Description:The seed for the master random number generator
enable_auto_optimizeTrueEnable automatic immediate optimization of derivatives
Default:True
C++ Type:bool
Options:
Description:Enable automatic immediate optimization of derivatives
disable_fpoptimizerFalseDisable the function parser algebraic optimizer
Default:False
C++ Type:bool
Options:
Description:Disable the function parser algebraic optimizer
enable_ad_cacheTrueEnable cacheing of function derivatives for faster startup time
Default:True
C++ Type:bool
Options:
Description:Enable cacheing of function derivatives for faster startup time
implicitTrueDetermines whether this object is calculated using an implicit or explicit form
Default:True
C++ Type:bool
Options:
Description:Determines whether this object is calculated using an implicit or explicit form
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 computeSubdomainProperties() 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
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 computeSubdomainProperties() for the 0th quadrature point, and then copy that value to the other qps. Evaluations on element qps will be skipped

Advanced Parameters

output_propertiesList of material properties, from this material, to output (outputs must also be defined to an output type)
C++ Type:std::vector
Options:
Description:List of material properties, from this material, to output (outputs must also be defined to an output type)
outputsnone Vector of output names were you would like to restrict the output of variables(s) associated with this object
Default:none
C++ Type:std::vector
Options:
Description:Vector of output names were you would like to restrict the output of variables(s) associated with this object

Outputs Parameters

kB8.61733e-05Boltzmann constant (default in [eV/K])
Default:8.61733e-05
C++ Type:double
Options:
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
Options:
Description:Conversion factor to get the gas atom mass in [eV*s^2/Ang^2] (defaults to [eV*s^2/(Ang^2*u)])
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
Options:
Description:Planck constant - units need to be consistent with the units of omega (default in [eV*s])

Units 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
    f_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

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