- PorousFlowDictatorThe UserObject that holds the list of PorousFlow variable names
C++ Type:UserObjectName
Controllable:No
Description:The UserObject that holds the list of PorousFlow variable names
- equilibrium_constantsEquilibrium constant for each equation (dimensionless). If these are temperature dependent AuxVariables, the Jacobian will not be exact
C++ Type:std::vector<VariableName>
Controllable:No
Description:Equilibrium constant for each equation (dimensionless). If these are temperature dependent AuxVariables, the Jacobian will not be exact
- mass_fraction_varsList of variables that represent the mass fractions. For the aqueous phase these are concentrations of the primary species with units m^{3}(chemical)/m^{3}(fluid phase). For the other phases (if any) these will typically be initialised to zero and will not change throughout the simulation. Format is 'f_ph0^c0 f_ph0^c1 f_ph0^c2 ... f_ph0^c(N-2) f_ph1^c0 f_ph1^c1 fph1^c2 ... fph1^c(N-2) ... fphP^c0 f_phP^c1 fphP^c2 ... fphP^c(N-2)' where N=number of primary species and P=num_phases, and it is assumed that f_ph^c(N-1)=1-sum(f_ph^c,{c,0,N-2}) so that f_ph^c(N-1) need not be given.
C++ Type:std::vector<VariableName>
Controllable:No
Description:List of variables that represent the mass fractions. For the aqueous phase these are concentrations of the primary species with units m^{3}(chemical)/m^{3}(fluid phase). For the other phases (if any) these will typically be initialised to zero and will not change throughout the simulation. Format is 'f_ph0^c0 f_ph0^c1 f_ph0^c2 ... f_ph0^c(N-2) f_ph1^c0 f_ph1^c1 fph1^c2 ... fph1^c(N-2) ... fphP^c0 f_phP^c1 fphP^c2 ... fphP^c(N-2)' where N=number of primary species and P=num_phases, and it is assumed that f_ph^c(N-1)=1-sum(f_ph^c,{c,0,N-2}) so that f_ph^c(N-1) need not be given.
- num_reactionsNumber of equations in the system of chemical reactions
C++ Type:unsigned int
Controllable:No
Description:Number of equations in the system of chemical reactions
- primary_activity_coefficientsActivity coefficients for the primary species (dimensionless) (one for each)
C++ Type:std::vector<double>
Controllable:No
Description:Activity coefficients for the primary species (dimensionless) (one for each)
- reactionsA matrix defining the aqueous reactions. The matrix is entered as a long vector: the first row is entered first, followed by the second row, etc. There should be num_reactions rows. All primary species should appear only on the LHS of each reaction (and there should be just one secondary species on the RHS, by definition) so they may have negative coefficients. Each row should have number of primary_concentrations entries, which are the stoichiometric coefficients. The first coefficient must always correspond to the first primary species, etc
C++ Type:std::vector<double>
Controllable:No
Description:A matrix defining the aqueous reactions. The matrix is entered as a long vector: the first row is entered first, followed by the second row, etc. There should be num_reactions rows. All primary species should appear only on the LHS of each reaction (and there should be just one secondary species on the RHS, by definition) so they may have negative coefficients. Each row should have number of primary_concentrations entries, which are the stoichiometric coefficients. The first coefficient must always correspond to the first primary species, etc
- secondary_activity_coefficientsActivity coefficients for the secondary species (dimensionless) (one for each reaction)
C++ Type:std::vector<double>
Controllable:No
Description:Activity coefficients for the secondary species (dimensionless) (one for each reaction)
PorousFlow Mass Fraction Aqueous Equilibrium Chemistry
This Material forms a std::vector<std::vector ...> of mass-fractions (total concentrations of primary species (m{3}(primary species)/m{3}(solution)) and since this is for an aqueous system only, mass-fraction equals volume-fraction) corresponding to an aqueous equilibrium chemistry system. The first mass fraction is the concentration of the first primary species, etc, and the last mass fraction is the concentration of H2O.
This forms PorousFlow
mass-fractions appropriate for an aqueous equilibrium chemistry simulation. The first of these are the total concentrations of the primary species of the chemical reaction system, while the last one is the mass-fraction of the remaining component, which is assumed to be pure water. See PorousFlowMassFraction for the non-chemistry version.
The numerical implementation of the chemical-reactions part of PorousFlow
is quite simplistic, with very few guards against strange numerical behavior that might arise during the non-linear iterative process that MOOSE uses to find the solution. Therefore, care must be taken to define your chemical reactions so that the primary species concentrations remain small, but nonzero.
Details concerning aqueous equilibrium chemistry may be found in the chemical reactions
module. The PorousFlowMassFractionAqueousEquilibriumChemistry
computes the secondary concentrations, and adds them appropriately to the primary concentrations to form the mass-fractions. There are two main differences between the chemical reactions
module and PorousFlow
. These are:
The molar volumes must be specified in
PorousFlow
. This is so that the concentrations may be measured in rather than mol.m.Unlike the
chemical reactions
module, users ofPorousFlow
must specify the stoichiometric coefficients themselves. In each reaction, the primary concentrations (variables) must be brought to the left-hand-side. The right-hand-sides are the secondary species, by definition. For instance, consider a 2-reaction system consisting of 3 primary variables, , and . The reactions are Then thereactions
input is1 2 -3 4 -5 6
.
If the equilibrium constants are AuxVariables that depend on temperature (or other Variables) the computed Jacobian will not be exact and you may experience poor nonlinear convergence. If this becomes frustrating, please contact the MOOSE Discussion forum.
Input Parameters
- at_nodesFalseEvaluate Material properties at nodes instead of quadpoints
Default:False
C++ Type:bool
Controllable:No
Description:Evaluate Material properties at nodes instead of quadpoints
- 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
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
Controllable:No
Description:An optional suffix parameter that can be appended to any declared properties. The suffix will be prepended with a '_' character.
- equilibrium_constants_as_log10FalseIf true, the equilibrium constants are written in their log10 form, eg, -2. If false, the equilibrium constants are written in absolute terms, eg, 0.01
Default:False
C++ Type:bool
Controllable:No
Description:If true, the equilibrium constants are written in their log10 form, eg, -2. If false, the equilibrium constants are written in absolute terms, eg, 0.01
- 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
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.
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
- 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
Input Files
- (modules/porous_flow/test/tests/chemistry/except3.i)
- (modules/porous_flow/test/tests/chemistry/except1.i)
- (modules/porous_flow/test/tests/chemistry/except7.i)
- (modules/porous_flow/examples/tutorial/13.i)
- (modules/porous_flow/test/tests/chemistry/except21.i)
- (modules/porous_flow/test/tests/chemistry/except5.i)
- (modules/porous_flow/test/tests/chemistry/2species_equilibrium.i)
- (modules/porous_flow/test/tests/chemistry/except17.i)
- (modules/porous_flow/test/tests/chemistry/except6.i)
- (modules/porous_flow/test/tests/jacobian/chem15.i)
- (modules/porous_flow/test/tests/chemistry/except2.i)
- (modules/porous_flow/test/tests/chemistry/2species_equilibrium_2phase.i)