mixing. Previously there was a LiquidTranMixingModel specification
and one or more matrices to describe interactions. For example, we had
the following for viscosity:
LiquidTranMixingModel viscMixModel;
DenseMatrix m_visc_Eij;
DenseMatrix m_visc_Sij;
The new model puts all of this into a new class
LiquidTranInteraction. This class is built in the TransportFactory
and loaded into LiquidTransport Params. In
LiquidTransport::initLiquid() pointers to these objects are
transferred to the following members:
LiquidTranInteraction *m_viscMixModel;
LiquidTranInteraction *m_lambdaMixModel;
LiquidTranInteraction *m_diffMixModel;
LiquidTranInteraction *m_radiusMixModel;
With these, the structure of methods that compute the mixture
transport properties is greatly simplified. It should be possible to
only call these interaction models (they take as arguments the vectors
of individual species models that were previously added), but I need
to check this still.
I have also removed all binary diffusion coefficient matrices except
for m_bdiff. Mainly this means that I removed the m_DiffCoeff_StefMax
member. Also removed is m_logViscSpecies[k] which was used only in the
mixture viscosity computation now handles outside.
model name.
Added new method to build LiquidTranInteraction objects.
virtual LiquidTranInteraction* newLTI( const XML_Node &trNode,
TransportPropertyList tp_ind,
LiquidTransportParams& trParam) ;
This methods calls teh new operator and the init() method for those
objects. It also call the setParameters() method for those objects
that require additional trParam access.
In TransportFactory::getLiquidInteractionsTransportData() the majority
of the work is done by a switch statement that fills the different
LiquidTranInteraction* in LiquidTransportParams by calling newLTI().
The switch statement is over the type of transport property
(i.e. viscosity). After some debugging checks we can remove the rest
of that method. (all of the XML node parsing is moved to the
LiquidTranInteraction constructor.
objects for each of the transport properties: viscosity, thermalCond,
speciesDiffusivity, electCond, hydroRadius. This should allow us to
remove the members like visc_Eij, visc_Sij, thermalCond_Aij,
diff_Dij. Also should be able to remove LiquidTranMixingModel model_*
members. This removal is pending some testing.
class LiquidTranInteraction has been further developed along with
subclasses. The list of subclasses that should be in reasonable shape
is (all should be tested)
class LTI_Solvent;
class LTI_MoleFracs;
class LTI_MassFracs;
class LTI_Log_MoleFracs;
class LTI_Pairwise_Interaction;
class LTI_StokesEinstein;
The constructor takes only the TransportPropertyList enum. The init:
virtual void init( const XML_Node &compModelNode = 0,
thermo_t* thermo = 0 );
takes the thermo object along with the XML node
<compositionDependence> which it parses. The major methods for
LiquidTranInteraction are:
virtual void setParameters( LiquidTransportParams& trParam )
that sets additional things required from trParam for some
subclasses.
virtual doublereal getMixTransProp( doublereal* speciesValues, doublereal *weightSpecies = 0 )
virtual doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs )
that get a mixture averaged transport property.
virtual DenseMatrix getMatrixTransProp( doublereal* speciesValues = 0 ) { return m_Dij; }
that get a matrix of interaction transport properties.
class LiquidTranInteraction holds members for various types of
interactions. Some documentation of the purpose of each of these is
still required.
derivatives of the log activity coefficients as used for computing
the transport coefficients. These methods are
IonsFromNeutralVPSSTP::getdlnActCoeffdlnC()
and the internal method
IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnC()
stoichiometries. These were not allowed previously. However, if
the species with fractional stoichiometries are in single-species
phases, this is ok, and actually necessary for some solid-phase
reactions.
vector<LTPspecies*> m_viscTempDep_Ns;
Previously they were held in two objects, the first identifying the
model type
vector<LiquidTR_Model> m_viscTempDepType_Ns;
and the second holding the model coefficients
std::vector<Coeff_T_> m_coeffVisc_Ns;
This greatly simplifies the assignment of coefficients from
LiquidTransportParams in initLiquid()
This also greatly simplifies the methods
void LiquidTransport::updateCond_T()
void LiquidTransport::updateViscosity_T()
void LiquidTransport::updateHydrodynamicRadius_T()
Since the pointed-to-LTPspecies classes (subclasses actually) are
created with new in TransportFactory::newLTP, these are deleted in
~LiquidTransport()
Similar changes made to SimpleTransport.h SimpleTransport.cpp
LTPspecies_Poly classes to hole a single transport property for a
single species.
The class LiquidTransportData now holds pointers to these LTPspecies
classes. It does not need to hold the model type or the coefficients
as these are contained in the LTPspecies classes.
virtual LTPspecies*
newLTP( const XML_Node &trNode, std::string &name,
TransportPropertyList tp_ind, thermo_t* thermo) ;
This method returns a pointer to the appropriate subclass of
LTPspecies.
Added maps of TransportPropertyList and LiquidTR
std::map<std::string, TransportPropertyList> m_tranPropMap;
std::map<std::string, LiquidTR_Model> m_LTRmodelMap;
Moved the method getArrhenius() from TransportFactory.cpp to
LiquidTransportData.cpp
In TransportFactory::getLiquidSpeciesTransportData(), removed the
lines associated with parsing the XML for the individual transport
properties. This XML parsing is now carried out within the LTPspecies
subclass constructors. Instead, within
getLiquidSpeciesTransportData() we call newLTP() method that creates
these subclassed methods and returns a pointer to the new LTPspecies
object.
virtual void getdlnActCoeffdlnX(doublereal *dlnActCoeffdlnX) const;
to ThermoPhase, GibbsExcessVPSSTP, VPStandardStateTP and
MargulesVPSSTP classes (i.e. the whole thermo tree).
In GibbsExcessVPSSTP and above, these methods are not yet implemented.
In MargulesVPSSTP, the internal method
void s_update_dlnActCoeff_dlnX() const;
does the work and stores the result in the member dlnActCoeffdlnX_Scaled_.
getSpeciesFluxes methods. This involved changing from a
concentration-driven formulation for the Stefan-Maxwell equations to a
molefraction-driven formulation. Also, the diffusion velocities are
what is computed internally as the primary variable. It would be nice
to put these out instead of just the fluxes.
There is still work to be done regarding mass-averaged velocities,
etc. the current method uses a mole-averaged velocity at present. We
really just need to bring mass fractions into the formulation for mass
averaged.
Replaced viscosityModel_ member with m_viscMixModel.
Fixed bug in filling m_coeffVisc_Ns, etc., for the Arrhenius model.
Failed to use "push_back() to add to vector prior to this.
For temperature-dependence option LTR_MODEL_POLY, corrected the
polynomial evaluations to correctly account for number of terms in the
polynomial.
Viscosity mixture evaluations are now up to date with respect to the
use of LTR_MIXMODEL_MOLEFRACS and LTR_MIXMODEL_LOG_MOLEFRACS.
Added membersto hold activity coefficient info
vector_fp actCoeffMolar_;
vector_fp lnActCoeffMolarDelta_;
Added method
getSpeciesFluxesES(...,const doublereal* grad_Phi,doublereal* fluxes))
that takes electrostatic potential gradient in addition to other gradients.
This then calls getSpeciesFluxesExt() to do the work.
Added new version of method LiquidTransport::update_Grad_lnAC(). The
new version calls m_thermo->getdlnActCoeffdlnX( DATA_PTR(grad_lnAC) );
These routines in the thermo object need to be provided.
Filled out TransportFactory::getLiquidInteractionsTransportData to
parse interaction parameters. About 220 lines of XML node extraction
added.
LiquidTransport.h LiquidTransport.cpp
Near the end of LiquidTransport::initLiquid, added the copying of
interaction parameters from the LiquidTransportParams object to
members:
+ m_visc_Eij = tr.visc_Eij;
+ m_visc_Sij = tr.visc_Sij;
+ m_lambda_Aij = tr.thermalCond_Aij;
+ m_diff_Dij = tr.diff_Dij;
+ m_radius_Aij = tr.radius_Aij;
Note that the last member was added to allow for hydrodynamic radius
mixing rules.
associated with transport coefficient mixing properties:
+ LiquidTranMixingModel m_viscMixModel;
+ LiquidTranMixingModel m_lambdaMixModel;
+ DenseMatrix m_lambda_Aij;
+ LiquidTranMixingModel m_diffMixModel;
+ DenseMatrix m_diff_Dij;
+ LiquidTranMixingModel m_radiusMixModel;
Removed
- int m_compositionDepType;
since it is replaced by the above property-dependent model
specifications.
Similarly in LiquidTransportParams.h added following
+ LiquidTranMixingModel model_viscosity;
+ LiquidTranMixingModel model_thermalCond;
+ DenseMatrix thermalCond_Aij;
+ LiquidTranMixingModel model_speciesDiffusivity;
+ DenseMatrix diff_Dij;
+ LiquidTranMixingModel model_hydroradius;
Added some processing of the above variables from the XML file in
LiquidTransport::getLiquidInteractionsTransportData.
Removed XML node processing of transport model (species interaction part) from
initLiquid().
m_molefracs_tran and m_concentrations are now properly dimensioned and copied.
TransportFactory.cpp
Corrections to XML node processing in getLiquidSpeciesTransportData
and getLiquidSpeciesInteractionData
Added methods
void getSpeciesHydrodynamicRadius() -- similar to getSpeciesViscosities()
void updateHydrodynamicRadius_T() -- similar to updateViscosities_T()
void updateHydrodynamicRadius_C()
Added private members
bool m_radi_temp_ok;
bool m_radi_conc_ok;
LiquidTransportData and TransportParams. However, the last set of
changes broke AqueosTransport because it uses the same property
coefficient vectors as those now moved to GasTransportParams.
Changed order of some prototypes in LiquidTransport.h to group public,
protected and private members better.
Renamed methods (consistency with other transport models) like
virtual void update_temp()
to
virtual bool update_T() //note boolean return value
Added method getSpeciesHydrodynamicRadius(doublereal* const radius);
to fill the hydrodynamic radius array.
Added protected member vectors to hold information on
temperature-dependent species transport properties:
(1) model enumeration like
vector<LiquidTR_Model> m_viscTempDepType_Ns;
(2) coefficients of temperature-dependent properties like
vector<Coeff_T_> m_coeffVisc_Ns;
These replace sets of variables like m_visc_A, m_visc_n, m_visc_Tact.
These are filled in LiquidTransport::initLiquid using
LiquidTransportData vector held within LiquidTransportParams
Species thermal conductivity variables now use "lambda" instead of
"cond" for simplicity.
Still need to work on species-species interactions. Variables like
int m_compositionDepType will need to be replaced by property-specific
(i.e. viscosity, thermal conductivity) variables.
Major changes to LiquidTransport::initLiquid(LiquidTransportParams&
tr)
- starting to bring in species-species interactions, but not there
yet.
- complete rewrite of filling temperture-dependent property variables.
- added hydrodynamic radius and species diffusivity property parsing.
-
LiquidTransport::thermalConductivity() now uses mass-fraction weighted
mixing rule. Generality will follow.
LiquidTransport::updateViscosity
LiquidTransport::updateCond_T() hava been updated to use new
temperture-dependent property coefficients (m_lambdaTempDepType_Ns and
m_coeffLambda_Ns).
LiquidTransport::updateDiff() now computes Stefan-Maxwell interaction
parameters (D_ij) using Stokes-Einstein reltion.
Moved temperature fits polynomials for viscosity, conductivity,
diffusivity from TransportParams to GasTransportParams.
Defined mixing model enumeration for liquid species-species
interactions in LiquidTransportParams
enum LiquidTranMixingModel {
LTR_MIXMODEL_NOTSET=-1,
LTR_MIXMODEL_SOLVENT,
LTR_MIXMODEL_MOLEFRACS,
LTR_MIXMODEL_MASSFRACS,
LTR_MIXMODEL_LOG_MOLEFRACS,
LTR_PAIRWISE_INTERACTIONS
};
Removed species Arrhenius parameters from LiquidTransportParams.
These are now held in LiquidTransportData obejcts which are stored as
a vector in LiquidTransportParams
In LiquidTransportData, the hydrodynamic radius now holds coefficients
for temperature dependent models instead of just a constant value.
Also changed enumeration for polynomial from LTR_MODEL_COEFF to
LTR_MODEL_POLY.
TransportFactory::setupLiquidTransport:
Removed "transport_database" argument since this can equally well be
pulled from thermo object also passed. The "transport_databse" is now
called species_database (since it holds the vector of species nodes.
The method getLiquidTransportData is renamed to
getLiquidSpeciesTransportData to reflect the fact that it just parses
the species node parts of the transport data.
A new XML_Node, called phase_database and corresponding to the phase,
is defined. If this has a child "transport" node, this node is passed
to the new method.
void TransportFactory::getLiquidInteractionsTransportData(
const XML_Node &transportNode,
XML_Node& log,
const std::vector<std::string>& names,
LiquidTransportParams& tr);
This method, largely unfilled, will parse models for species-species
interactions in the liquid phase.
TransportFactory::getLiquidSpeciesTransportData
Largely minor changes to the parsing of the species transport
properties, but allow all temperature dependence models for
hydrodynamic radius just for generality.
LiquidTransportData objects are now pushed directly onto
LiquidTransportParams instead of filling members of
LiquidTransportParams. Removed most of the unit conversion and will
rely largely on the parser unit conversions. Need to be careful
here, especially with the hydrodynamic radius which will likely be
given in Angstroms and not meters.
