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Fixed error in IonsFromNeutral to allow for any order of the salts and ions

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updated doxygen to explain relationship between LiquidTransport, LiquidTransportData, and LiquidTransportParams
This commit is contained in:
Christopher Lueth 2010-03-30 18:30:39 +00:00
parent 5cfd0514d3
commit a6042af1e7
11 changed files with 498 additions and 348 deletions
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18
Cantera/src/thermo/IonsFromNeutralVPSSTP.cpp
View file

@ -334,9 +334,10 @@ namespace Cantera {
getActivities(c);
}
void IonsFromNeutralVPSSTP::getDissociationCoeffs(vector_fp& coeffs,vector_fp& charges){
void IonsFromNeutralVPSSTP::getDissociationCoeffs(vector_fp& coeffs,vector_fp& charges, std::vector<int>& neutMolIndex){
coeffs = fm_neutralMolec_ions_;
charges = m_speciesCharge;
neutMolIndex = fm_invert_ionForNeutral;
//for ( int k = 0; k < fm_neutralMolec_ions_[k]; k++ )
// coeffs.push_back(fm_neutralMolec_ions_[k]);
}
@ -1297,9 +1298,12 @@ namespace Cantera {
std::vector<double> elemVectorI(nElementsI);
vector<doublereal> fm_tmp(m_kk);
for (int jNeut = 0; jNeut < numNeutralMoleculeSpecies_; jNeut++) {
fm_invert_ionForNeutral[jNeut] = -1;
for (int k = 0; k < m_kk; k++) {
fm_invert_ionForNeutral[k] = -1;
}
/* for (int jNeut = 0; jNeut < numNeutralMoleculeSpecies_; jNeut++) {
fm_invert_ionForNeutral[jNeut] = -1;
}*/
for (int jNeut = 0; jNeut < numNeutralMoleculeSpecies_; jNeut++) {
for (int m = 0; m < nElementsN; m++) {
elemVectorN[m] = neutralMoleculePhase_->nAtoms(jNeut, m);
@ -1346,12 +1350,16 @@ namespace Cantera {
}
bool notTaken = true;
for (int iNeut = 0; iNeut < jNeut; iNeut++) {
if (fm_invert_ionForNeutral[iNeut] == k) {
if (fm_invert_ionForNeutral[k] == iNeut) {
notTaken = false;
}
}
if (notTaken) {
fm_invert_ionForNeutral[jNeut] = k;
fm_invert_ionForNeutral[k] = jNeut;
}
else{
throw CanteraError("IonsFromNeutralVPSSTP::initThermoXML",
"Simple formula matrix generation failed, one cation is shared between two salts");
}
}
fm_neutralMolec_ions_[k + jNeut * m_kk] += fac;

12
Cantera/src/thermo/IonsFromNeutralVPSSTP.h
View file

@ -461,8 +461,9 @@ namespace Cantera {
*/
virtual void getdlnActCoeffdlnN(doublereal *dlnActCoeffdlnN) const;
virtual void getDissociationCoeffs(vector_fp& coeffs, vector_fp& charges);
//! Get the Salt Dissociation Coefficients
//! Returns the vector of dissociation coefficients and vector of charges
virtual void getDissociationCoeffs(vector_fp& coeffs, vector_fp& charges, std::vector<int>& neutMolIndex);
virtual void getNeutralMolecMoleFractions(vector_fp& fracs){fracs=NeutralMolecMoleFractions_;}
@ -804,7 +805,7 @@ namespace Cantera {
//! Formula Matrix for composition of neutral molecules
//! in terms of the molecules in this ThermoPhase
/*!
* fm_neutralMolec_ions[ i + jNeut * NumNeut ]
* fm_neutralMolec_ions[ i + jNeut * m_kk ]
*
* This is the number of ions of type i in the neutral
* molecule jNeut.
@ -813,6 +814,11 @@ namespace Cantera {
//! Mapping between ion species and neutral molecule for quick invert.
/*!
*
* fm_invert_ionForNeutral returns vector of int. Each element represents
* an ionic species and stores the value of the corresponding neutral
* molecule
*
* For the case of fm_invert_simple_ = true, we assume that there
* is a quick way to invert the formula matrix so that we can
* quickly calculate the neutral molecule mole fraction

77
Cantera/src/transport/LiquidTransport.cpp
View file

@ -686,8 +686,8 @@ namespace Cantera {
/****************** thermal diffusion coefficients ************/
//! Return the thermal diffusion coefficients
/*!
// Return the thermal diffusion coefficients
/*
* These are all zero for this simple implementaion
*
* @param dt thermal diffusion coefficients
@ -813,8 +813,8 @@ namespace Cantera {
}
}
//==============================================================
//! Specify the value of the gradient of the temperature
/*!
// Specify the value of the gradient of the temperature
/*
* @param grad_T Gradient of the temperature (length num dimensions);
*/
void LiquidTransport::set_Grad_T(const doublereal* const grad_T) {
@ -823,8 +823,8 @@ namespace Cantera {
}
}
//==============================================================
//! Specify the value of the gradient of the voltage
/*!
// Specify the value of the gradient of the voltage
/*
*
* @param grad_V Gradient of the voltage (length num dimensions);
*/
@ -834,8 +834,8 @@ namespace Cantera {
}
}
//==============================================================
//! Specify the value of the gradient of the MoleFractions
/*!
// Specify the value of the gradient of the MoleFractions
/*
*
* @param grad_X Gradient of the mole fractions(length nsp * num dimensions);
*/
@ -981,7 +981,7 @@ namespace Cantera {
getSpeciesVdiffExt(ldf, Vdiff);
}
/**
/*
* @param ndim The number of spatial dimensions (1, 2, or 3).
* @param grad_T The temperature gradient (ignored in this model).
* @param ldx Leading dimension of the grad_X array.
@ -1361,8 +1361,8 @@ namespace Cantera {
}
//! Update the binary Stefan-Maxwell diffusion coefficients
//! wrt T using calls to the appropriate LTPspecies subclass
// Update the binary Stefan-Maxwell diffusion coefficients
// wrt T using calls to the appropriate LTPspecies subclass
void LiquidTransport::updateDiff_T() {
m_diffMixModel->getMatrixTransProp( m_bdiff );
@ -1371,13 +1371,13 @@ namespace Cantera {
}
//! Update the pure-species viscosities functional dependence on concentration.
// Update the pure-species viscosities functional dependence on concentration.
void LiquidTransport::updateViscosities_C() {
m_visc_conc_ok = true;
}
/**
/*
* Updates the array of pure species viscosities internally
* using calls to the appropriate LTPspecies subclass.
* The flag m_visc_ok is set to true.
@ -1401,13 +1401,13 @@ namespace Cantera {
}
//! Update the pure-species ionic conductivities functional dependence on concentration.
// Update the pure-species ionic conductivities functional dependence on concentration.
void LiquidTransport::updateIonConductivity_C() {
m_ionCond_conc_ok = true;
}
/**
/*
* Updates the array of pure species ionic conductivities internally
* using calls to the appropriate LTPspecies subclass.
* The flag m_ionCond_ok is set to true.
@ -1423,13 +1423,12 @@ namespace Cantera {
}
//! Update the pure-species mobility ratios functional dependence on concentration.
// Update the pure-species mobility ratios functional dependence on concentration.
void LiquidTransport::updateMobilityRatio_C() {
m_mobRat_conc_ok = true;
}
/**
/*
* Updates the array of pure species mobility ratios internally
* using calls to the appropriate LTPspecies subclass.
* The flag m_mobRat_ok is set to true.
@ -1448,13 +1447,13 @@ namespace Cantera {
}
//! Update the pure-species self diffusion functional dependence on concentration.
// Update the pure-species self diffusion functional dependence on concentration.
void LiquidTransport::updateSelfDiffusion_C() {
m_selfDiff_conc_ok = true;
}
/**
/*
* Updates the array of pure species self diffusion internally
* using calls to the appropriate LTPspecies subclass.
* The flag m_selfDiff_ok is set to true.
@ -1472,15 +1471,14 @@ namespace Cantera {
m_selfDiff_mix_ok = false;
}
//! Update the pure-species viscosities functional dependence on concentration.
void LiquidTransport::updateHydrodynamicRadius_C() {
m_radi_conc_ok = true;
}
//! Update the temperature-dependent hydrodynamic radius terms
//! for each species internally using calls to the
//! appropriate LTPspecies subclass
// Update the temperature-dependent hydrodynamic radius terms
// for each species internally using calls to the
// appropriate LTPspecies subclass
void LiquidTransport::updateHydrodynamicRadius_T() {
int k;
@ -1491,35 +1489,6 @@ namespace Cantera {
m_radi_mix_ok = false;
}
//! Updates the internal value of the gradient of the
//! logarithm of the activity coefficients, which is
//! used in the gradient of the chemical potential.
/**
* Evaluate the gradients of the activity coefficients
* as they alter the diffusion coefficient.
*
* The gradient of the chemical potential can be written in terms of
* gradient of the logarithm of the mole fraction times a correction
* associated with the gradient of the activity coefficient relative to
* that of the mole fraction. Specifically, the gradients of the
* logarithms of each are involved according to the formula
* \f[
* \nabla \mu_k = RT \nabla ( \ln X_k )
* \left[ 1 + \nabla ( \ln \gamma_k ) / \nabla ( \ln X_k ) \right]
* \f]
*
* The required quantity is the derivitive of the logarithm of the
* activity coefficient with respect to the derivative of the
* logarithm of the mole fraction (or whatever concentration
* variable we are using to express chemical potential.
*
* Updates the vector over species i:
* \[
* \partial \left[ \ln ( \gamma_i ) \right]
* / \partial \left[ \ln ( \X_i ) \right]
* \]
*/
void LiquidTransport::update_Grad_lnAC() {
int k;
@ -1553,7 +1522,7 @@ namespace Cantera {
* Solve for the diffusional velocities in the Stefan-Maxwell equations
*
*/
//! Solve the stefan_maxell equations for the diffusive fluxes.
// Solve the stefan_maxell equations for the diffusive fluxes.
/*
* The diffusive mass flux of species \e k is computed
* using the Stefan-Maxwell equation

119
Cantera/src/transport/LiquidTransport.h
View file

@ -50,30 +50,36 @@ namespace Cantera {
* The class LiquidTransport has several roles.
* -# It brings together the individual species transport
* properties, expressed as subclasses of LTPspecies
* (Liquid Transport Properties of Species), with
* models for the composition dependence of liquid
* transport properties expressed as subclasses of
* LiquidTranInteraction.
*
* (Liquid Transport Properties of Species) through
* LiquidTransportData, with models for
* the composition dependence of liquid transport properties
* expressed as subclasses of LiquidTranInteraction
* (mixing rules) through LiquidTransportParams. Calculating
* mixture properties generally consists of calling the
* getMixTansProp member of LiquidTranInteraction by passing
* a vector of LTPSpecies
* -# It calculates the bulk velocity \f$ \vec{v} \f$ and
* individual species diffusion velocities, \f$ \vec{V_i} \f$
* using the Stefan-Maxwell equations. It is
* possible to set a flag to calculate relative to a
* mass-averaged bulk velocity, relative to a mole-averaged
* bulk velocity or relative to a single species velocity
* using the <velocityBasis basis="mass"> keyword.
* Mass-averaged velocities are the default for which the
* diffusion velocities satisfy
* using the Stefan-Maxwell equations. It is possible to set a
* flag to calculate relative to a mass-averaged bulk velocity,
* relative to a mole-averaged bulk velocity or relative to a
* single species velocity using the <velocityBasis basis="mass">,
* <velocityBasis basis="mass">, or <velocityBasis basis="Cl-">
* keyword. Mass-averaged velocities are the default for which
* the diffusion velocities satisfy
* \f[
* \sum_{i} Y_i \vec{V_i} = 0
* \f]
* for mass fraction \f$ Y_i \f$. For mole-averaged velocities
* \f[
* \sum_{i} X_i \vec{V_i} = 0
* \sum_{i} X_i \vec{V_i} = 0
* \f]
* for mole fraction \f$ X_i \f$.
*
* -# It provides acccess to a number of derived quantities
* for mole fraction \f$ X_i \f$. or
* \f[
* \vec{V_i} = 0
* \f]
* for reference species \f$ i \f$.
* -# It provides access to a number of derived quantities
* related to transport properties as described in the
* various methods below.
*
@ -198,16 +204,21 @@ namespace Cantera {
*/
virtual void getSpeciesIonConductivity(doublereal* const ionCond);
//! Returns the mobility ratio of the solution
//! Returns the pointer to the mobility ratios of the binary
//! combinations of the transported species for the solution
//! Has size of the number of binary interactions = nsp*nsp
/*!
* The mobility ratio calculation is handled by subclasses of
* LiquidTranInteraction as specified in the input file.
* These in turn employ subclasses of LTPspecies to
* determine the individual species mobility ratios.
* determine the mobility ratios in the pure species.
*/
virtual void mobilityRatio(double* mobRat);
//! Returns the pure species mobility ratios for all species
//! Returns a double pointer to the mobility ratios of the
//! transported species in each pure species phase.
//! Has size of the number of binary interactions by the number
//! of species (nsp*nsp X nsp)
/*!
* The pure species mobility ratios are evaluated using the
* appropriate subclasses of LTPspecies as specified in the
@ -218,7 +229,8 @@ namespace Cantera {
*/
virtual void getSpeciesMobilityRatio(double** mobRat);
//! Returns the self diffusion coefficients of the species in the phase
//! Returns the self diffusion coefficients of the species in the phase.
//! Has size of nsp(coeffs)
/*!
* The self diffusion coefficient is the diffusion coefficient of a tracer species
* at the current temperature and composition of the species. Therefore,
@ -246,7 +258,8 @@ namespace Cantera {
*/
virtual void selfDiffusion(doublereal * const selfDiff);
//! Returns the pure species self diffusion in solution of each species
//! Returns the self diffusion coefficients in the pure species phases.
//! Has size of nsp(coeffs) x nsp(phases)
/*!
* The pure species molar volumes are evaluated using the
* appropriate subclasses of LTPspecies as specified in the
@ -713,10 +726,10 @@ namespace Cantera {
//! Updates the internal value of the gradient of the
//! logarithm of the activity coefficients, which is
//! logarithm of the activity, which is
//! used in the gradient of the chemical potential.
/**
* Evaluate the gradients of the activity coefficients
* Evaluate the gradients of the activity
* as they alter the diffusion coefficient.
*
* The gradient of the chemical potential can be written in terms of
@ -724,22 +737,17 @@ namespace Cantera {
* associated with the gradient of the activity coefficient relative to
* that of the mole fraction. Specifically, the gradients of the
* logarithms of each are involved according to the formula
*
* \f[
* \nabla \mu_k = RT \nabla ( \ln X_k )
* \left[ 1 + \nabla ( \ln \gamma_k ) / \nabla ( \ln X_k ) \right]
* \nabla \mu_k = RT \left[ \nabla ( \ln X_k ) +
* \nabla ( \ln \gamma_k ) \right] = RT \left[
* \nabla ( \ln a_k ) \right]
* \f]
*
* The required quantity is the derivitive of the logarithm of the
* activity coefficient with respect to the derivative of the
* logarithm of the mole fraction (or whatever concentration
* variable we are using to express chemical potential.
*
* Updates the vector over species i:
* \[
* \partial \left[ \ln ( \gamma_i ) \right]
* / \partial \left[ \ln ( \X_i ) \right]
* \]
* The gradient in the activity coefficient requires the use of thermophase
* getdlnActCoeff that calculates its change based on a chane in the state
* (i.e. temperature and composition of each species) which was first
* implemented in MargulesVPSSTP.cpp (LiquidTransport.h doxygen)
*/
virtual void update_Grad_lnAC();
@ -768,7 +776,11 @@ namespace Cantera {
* or mass-weighted basis, or the diffusion velocities may
* be specified as relative to a specific species (i.e. a
* solvent) all according to the \verbatim <velocityBasis>
* \endverbatim input parameter.
* \endverbatim input para
* The gradient in the activity coefficient requires the use of thermophase
* getdlnActCoeff that calculates its change based on a change in the state
* i.e. temperature and composition of each species.
* First implemented in MargulesVPSSTP.cppmeter.
*
* One of the Stefan Maxwell equations is replaced by the appropriate
* definition of the mass-averaged velocity, the mole-averaged velocity
@ -932,18 +944,18 @@ namespace Cantera {
*/
LiquidTranInteraction *m_ionCondMixModel;
//! Mobility ratio for each species expressed as an appropriate subclass
//! of LTPspecies
typedef std::vector<LTPspecies*> LTPvector;
//! Mobility ratio for the binary cominations of each species in each
//! pure phase expressed as an appropriate subclass of LTPspecies
/*!
* These subclasses of LTPspecies evaluate the species-specific
* transport properties according to the parameters parsed in
* TransportFactory::getLiquidSpeciesTransportData().
*/
typedef std::vector<LTPspecies*> LTPvector;
std::vector<LTPvector> m_mobRatTempDep_Ns;
//! Mobility ratio of the mixture expressed as a subclass of
//! LiquidTranInteraction
//! Mobility ratio for each binary combination of mobile species in the mixture
//! expressed as a subclass of LiquidTranInteraction
/*!
* These subclasses of LiquidTranInteraction evaluate the
* mixture transport properties according to the parameters parsed in
@ -951,8 +963,8 @@ namespace Cantera {
*/
std::vector<LiquidTranInteraction*> m_mobRatMixModel;
//! Self Diffusion for each species expressed as an appropriate subclass
//! of LTPspecies
//! Self Diffusion for each species in each pure species phase
//! expressed as an appropriate subclass of LTPspecies
/*!
* These subclasses of LTPspecies evaluate the species-specific
* transport properties according to the parameters parsed in
@ -960,7 +972,7 @@ namespace Cantera {
*/
std::vector<LTPvector> m_selfDiffTempDep_Ns;
//! Self Diffusion of the mixture expressed as a subclass of
//! Self Diffusion for each species in the mixture expressed as a subclass of
//! LiquidTranInteraction
/*!
* These subclasses of LiquidTranInteraction evaluate the
@ -1058,19 +1070,16 @@ namespace Cantera {
*/
vector_fp m_Grad_X;
//! Gradient of the logarithm of the activity coefficients
//! Gradient of the logarithm of the activity
/*!
* This quantity appears in the gradient of the chemical potential.
* It multiplies the gradient of the mole fraction, and in this way
* It replaces the gradient of the mole fraction, and in this way
* serves to "modify" the diffusion coefficient.
*
* m_Grad_lnAC[k] = \nabla \ln ( \gamma_i ) + \nabla \ln ( \X_i )
*
* Note that where "mole fraction" is used here, whatever
* concentration-related variable applies, so that if
* molality is the concentration variable, the gradient of the
* activity coefficient should be with respect to the molality.
* m_nsp is the number of species in the fluid
* \f[
* m\_Grad\_lnAC[k] = \nabla ( \ln X_k ) +
* \nabla ( \ln \gamma_k )
* \f]
*
* k is the species index
* n is the dimensional index (x, y, or z). It has a length
@ -1124,7 +1133,7 @@ namespace Cantera {
* n is the dimensional index (x, y, or z)
*
* \f[
* m_Grad_mu[n*m_nsp + k]
* m\_Grad\_mu[n*m_nsp + k]
* \f]
*/
vector_fp m_Grad_mu;

60
Cantera/src/transport/LiquidTransportData.cpp
View file

@ -90,13 +90,13 @@ namespace Cantera {
//! Copy constructor
// Copy constructor
LTPspecies::LTPspecies( const LTPspecies &right )
{
*this = right; //use assignment operator to do other work
}
//! Assignment operator
// Assignment operator
LTPspecies& LTPspecies::operator=(const LTPspecies& right )
{
if (&right != this) {
@ -111,9 +111,9 @@ namespace Cantera {
}
//! Construct an LTPspecies object for a liquid tranport property
//! expressed as a constant value.
/** The transport property is constructed from the XML node,
// Construct an LTPspecies object for a liquid tranport property
// expressed as a constant value.
/* The transport property is constructed from the XML node,
* \verbatim <propNode>, \endverbatim that is a child of the
* \verbatim <transport> \endverbatim node and specifies a type of
* transport property (like viscosity)
@ -131,14 +131,14 @@ namespace Cantera {
} else throw LTPError("negative or zero " + propNode.name() );
}
//! Copy constructor
// Copy constructor
LTPspecies_Const::LTPspecies_Const( const LTPspecies_Const &right )
: LTPspecies()
{
*this = right; //use assignment operator to do other work
}
//! Assignment operator
// Assignment operator
LTPspecies_Const& LTPspecies_Const::operator=(const LTPspecies_Const& right )
{
if (&right != this) {
@ -153,16 +153,16 @@ namespace Cantera {
return *this;
}
//! Return the (constant) value for this transport property
// Return the (constant) value for this transport property
doublereal LTPspecies_Const::getSpeciesTransProp( ) {
return m_coeffs[0];
}
///////////////////////////////////////////////////////////////
//! Construct an LTPspecies object for a liquid tranport property
//! expressed in extended Arrhenius form.
/** The transport property is constructed from the XML node,
// Construct an LTPspecies object for a liquid tranport property
// expressed in extended Arrhenius form.
/* The transport property is constructed from the XML node,
* \verbatim <propNode>, \endverbatim that is a child of the
* \verbatim <transport> \endverbatim node and specifies a type of
* transport property (like viscosity)
@ -188,14 +188,14 @@ namespace Cantera {
m_coeffs.push_back( log( A_k ) );
}
//! Copy constructor
// Copy constructor
LTPspecies_Arrhenius::LTPspecies_Arrhenius( const LTPspecies_Arrhenius &right )
: LTPspecies()
{
*this = right; //use assignment operator to do other work
}
//! Assignment operator
// Assignment operator
LTPspecies_Arrhenius& LTPspecies_Arrhenius::operator=(const LTPspecies_Arrhenius& right )
{
if (&right != this) {
@ -215,9 +215,9 @@ namespace Cantera {
return *this;
}
//! Return the pure species value for this transport property evaluated
//! from the Arrhenius expression
/**
// Return the pure species value for this transport property evaluated
// from the Arrhenius expression
/*
* In general the Arrhenius expression is
*
* \f[
@ -265,9 +265,9 @@ namespace Cantera {
///////////////////////////////////////////////////////////////
//! Construct an LTPspecies object for a liquid tranport property
//! expressed as a polynomial in temperature.
/** The transport property is constructed from the XML node,
// Construct an LTPspecies object for a liquid tranport property
// expressed as a polynomial in temperature.
/* The transport property is constructed from the XML node,
* \verbatim <propNode>, \endverbatim that is a child of the
* \verbatim <transport> \endverbatim node and specifies a type of
* transport property (like viscosity)
@ -290,14 +290,14 @@ namespace Cantera {
}*/
}
//! Copy constructor
// Copy constructor
LTPspecies_Poly::LTPspecies_Poly( const LTPspecies_Poly &right )
: LTPspecies()
{
*this = right; //use assignment operator to do other work
}
//! Assignment operator
// Assignment operator
LTPspecies_Poly& LTPspecies_Poly::operator=(const LTPspecies_Poly& right )
{
if (&right != this) {
@ -315,8 +315,8 @@ namespace Cantera {
return *this;
}
//! Return the value for this transport property evaluated
//! from the polynomial expression
// Return the value for this transport property evaluated
// from the polynomial expression
doublereal LTPspecies_Poly::getSpeciesTransProp( ) {
doublereal t = m_thermo->temperature();
@ -338,9 +338,9 @@ namespace Cantera {
///////////////////////////////////////////////////////////////
//! Construct an LTPspecies object for a liquid tranport property
//! expressed as an exponential in temperature.
/** The transport property is constructed from the XML node,
// Construct an LTPspecies object for a liquid tranport property
// expressed as an exponential in temperature.
/* The transport property is constructed from the XML node,
* \verbatim <propNode>, \endverbatim that is a child of the
* \verbatim <transport> \endverbatim node and specifies a type of
* transport property (like viscosity)
@ -363,14 +363,14 @@ namespace Cantera {
}*/
}
//! Copy constructor
// Copy constructor
LTPspecies_ExpT::LTPspecies_ExpT( const LTPspecies_ExpT &right )
: LTPspecies()
{
*this = right; //use assignment operator to do other work
}
//! Assignment operator
// Assignment operator
LTPspecies_ExpT& LTPspecies_ExpT::operator=(const LTPspecies_ExpT& right )
{
if (&right != this) {
@ -388,8 +388,8 @@ namespace Cantera {
return *this;
}
//! Return the value for this transport property evaluated
//! from the exponential in temperature expression
// Return the value for this transport property evaluated
// from the exponential in temperature expression
doublereal LTPspecies_ExpT::getSpeciesTransProp( ) {
doublereal t = m_thermo->temperature();

62
Cantera/src/transport/LiquidTransportData.h
View file

@ -223,8 +223,8 @@ namespace Cantera {
//! Class LTPspecies_Const holds transport parameters for a
//! specific liquid-phase species when the transport property
//! is just a constant value.
//! specific liquid-phase species (LTPspecies) when the
//! transport property is just a constant value.
/*!
* As an example of the input required for LTPspecies_Const
* consider the following XML fragment
@ -245,6 +245,13 @@ namespace Cantera {
public:
//! Construct an LTPspecies object for a liquid tranport property
//! expressed as a constant value.
/** The transport property is constructed from the XML node,
* \verbatim <propNode>, \endverbatim that is a child of the
* \verbatim <transport> \endverbatim node and specifies a type of
* transport property (like viscosity)
*/
LTPspecies_Const( const XML_Node &propNode,
std::string name,
TransportPropertyList tp_ind,
@ -279,9 +286,15 @@ namespace Cantera {
//! Class LTPspecies_Arrhenius holds transport parameters for a
//! specific liquid-phase species when the transport property
//! is expressed in Arrhenius form.
//! specific liquid-phase species (LTPspecies) when the
//! transport property is expressed in Arrhenius form.
/*!
* Used for pure species properties with equations of the form
* \f[
* x = A T^b \exp( - E / RT )
* \f]
* where A, b, and E are passed in the xml input file.
*
* As an example of the input required for LTPspecies_Arrhenius
* consider the following XML fragment
*
@ -304,6 +317,13 @@ namespace Cantera {
public:
//! Construct an LTPspecies object for a liquid tranport property
//! expressed in extended Arrhenius form.
/** The transport property is constructed from the XML node,
* \verbatim <propNode>, \endverbatim that is a child of the
* \verbatim <transport> \endverbatim node and specifies a type of
* transport property (like viscosity)
*/
LTPspecies_Arrhenius( const XML_Node &propNode,
std::string name,
TransportPropertyList tp_ind,
@ -366,9 +386,15 @@ namespace Cantera {
//! Class LTPspecies_Poly holds transport parameters for a
//! specific liquid-phase species when the transport property
//! is expressed as a polynomial in temperature.
//! specific liquid-phase species (LTPspecies) when the transport
//! property is expressed as a polynomial in temperature.
/*!
* Used for pure species properties with equations of the form
* \f[
* x = f[0] + f[1] T + ... + f[N] T^N
* \f]
* where f[i] are elements of the float array passed in.
*
* As an example of the input required for LTPspecies_Poly
* consider the following XML fragment
*
@ -388,6 +414,13 @@ namespace Cantera {
public:
//! Construct an LTPspecies object for a liquid tranport property
//! expressed as a polynomial in temperature.
/** The transport property is constructed from the XML node,
* \verbatim <propNode>, \endverbatim that is a child of the
* \verbatim <transport> \endverbatim node and specifies a type of
* transport property (like viscosity)
*/
LTPspecies_Poly( const XML_Node &propNode,
std::string name,
TransportPropertyList tp_ind,
@ -428,9 +461,15 @@ namespace Cantera {
//! Class LTPspecies_ExpT holds transport parameters for a
//! specific liquid-phase species when the transport property
//! is expressed as a exponential in temperature.
//! specific liquid-phase species (LTPspecies) when the transport
//! property is expressed as a exponential in temperature.
/**
* Used for pure species properties with equations of the form
* \f[
* x = f[0] \exp( f[1] T + ... + f[N] T )
* \f]
* where f[i] are elements of the float array passed in.
*
* As an example of the input required for LTPspecies_ExpT
* consider the following XML fragment
*
@ -450,6 +489,13 @@ namespace Cantera {
public:
//! Construct an LTPspecies object for a liquid tranport property
//! expressed as an exponential in temperature.
/** The transport property is constructed from the XML node,
* \verbatim <propNode>, \endverbatim that is a child of the
* \verbatim <transport> \endverbatim node and specifies a type of
* transport property (like viscosity)
*/
LTPspecies_ExpT( const XML_Node &propNode,
std::string name,
TransportPropertyList tp_ind,

58
Cantera/src/transport/LiquidTransportParams.cpp
View file

@ -44,8 +44,8 @@ namespace Cantera {
};
//!Constructor
/**
// Constructor
/*
* @param tp_ind Index indicating transport property type (i.e. viscosity)
*/
LiquidTranInteraction::LiquidTranInteraction( TransportPropertyList tp_ind ) :
@ -199,12 +199,12 @@ namespace Cantera {
}
}
//! Copy constructor
// Copy constructor
LiquidTranInteraction::LiquidTranInteraction( const LiquidTranInteraction &right ) {
*this = right; //use assignment operator to do other work
}
//! Assignment operator
// Assignment operator
LiquidTranInteraction& LiquidTranInteraction::operator=( const LiquidTranInteraction &right )
{
if (&right != this) {
@ -702,20 +702,15 @@ namespace Cantera {
// Reaction Coeffs and Charges
std::vector<double> viS(6);
std::vector<double> charges(3);
ions_thermo->getDissociationCoeffs(viS,charges);
std::vector<int> neutMolIndex(3);
ions_thermo->getDissociationCoeffs(viS,charges,neutMolIndex);
if ((int)anion.size() != 1)
throw CanteraError("LTI_StefanMaxwell_PPN::getMatrixTransProp","Must have one anion only for StefanMaxwell_PPN");
if ((int)cation.size() != 2)
throw CanteraError("LTI_StefanMaxwell_PPN::getMatrixTransProp","Must have two cations of equal charge for StefanMaxwell_PPN");
if (charges[cation[0]] != charges[cation[1]])
throw CanteraError("LTI_StefanMaxwell_PPN::getMatrixTransProp","Cations must be of equal charge for StefanMaxwell_PPN");
/*
cout << "cation 0: " << speciesNames[cation[0]] << endl;
cout << "cation 1: " << speciesNames[cation[1]] << endl;
cout << "anion 0: " << speciesNames[anion[0]] << endl;
*/
throw CanteraError("LTI_StefanMaxwell_PPN::getMatrixTransProp","Cations must be of equal charge for StefanMaxwell_PPN")
m_ionCondMix = m_ionCondMixModel->getMixTransProp(m_ionCondSpecies);
@ -738,15 +733,6 @@ namespace Cantera {
m_selfDiffMix[k] = m_selfDiffMixModel[k]->getMixTransProp( m_selfDiffSpecies[k] );
}
/*
for ( i = 0; i < nsp; i++ ) {
cout << "D" << i << "* = " << m_selfDiffMix[i] << endl;
for ( j = 0; j < nsp; j++ ) {
cout << "ratio" << i << j << " = " << m_mobRatMix(i,j) << endl;
}
}
*/
int vP = max(viS[cation[0]],viS[cation[1]]);
int vM = viS[anion[0]];
int zP = charges[cation[0]];
@ -755,38 +741,18 @@ namespace Cantera {
doublereal inv_vP_vM_MutualDiff;
vector_fp dlnActCoeffdlnN;
dlnActCoeffdlnN.resize(neut_molefracs.size(),0.0);
marg_thermo->getdlnActCoeffdlnN(&dlnActCoeffdlnN[0]);
std::string cationIndex (4,'0');
for ( i = 0; i < 2; i++ )
for ( j = 0; j < 2; j++ )
if ( viS[i*nsp+cation[j]] > 0 )
cationIndex[i*2+j] = '1';
if ( (cationIndex == "1001") | (cationIndex == "0110") ) {
xA = neut_molefracs[cation[0]];
xB = neut_molefracs[cation[1]];
eps = (1-m_mobRatMix(cation[1],cation[0]))/(xA+xB*m_mobRatMix(cation[1],cation[0]));
marg_thermo->getdlnActCoeffdlnN(&dlnActCoeffdlnN[0]);
inv_vP_vM_MutualDiff = (xA*(1+dlnActCoeffdlnN[cation[1]])/m_selfDiffMix[cation[1]]+xB*(1+dlnActCoeffdlnN[cation[0]])/m_selfDiffMix[cation[0]]);
//marg_thermo->getdlnActCoeffdlnX(&dlnActCoeffdlnN[0]);
//inv_vP_vM_MutualDiff = (xA*(1+dlnActCoeffdlnN[cation[1]])/m_selfDiffMix[cation[1]]+xB*(1+dlnActCoeffdlnN[cation[0]])/m_selfDiffMix[cation[0]]);
}
else
throw CanteraError("LTI_StefanMaxwell_PPN::getMixTransProp","Dissociation reactions don't make sense: cationIndex = " + cationIndex);
xA = neut_molefracs[neutMolIndex[cation[0]]];
xB = neut_molefracs[neutMolIndex[cation[1]]];
eps = (1-m_mobRatMix(cation[1],cation[0]))/(xA+xB*m_mobRatMix(cation[1],cation[0]));
inv_vP_vM_MutualDiff = (xA*(1+dlnActCoeffdlnN[neutMolIndex[cation[1]]])/m_selfDiffMix[cation[1]]+xB*(1+dlnActCoeffdlnN[neutMolIndex[cation[0]]])/m_selfDiffMix[cation[0]]);
mat.resize( nsp, nsp, 0.0 );
mat(cation[0],cation[1]) = mat(cation[1],cation[0]) = (1+vM/vP)*(1+eps*xB)*(1-eps*xA)*inv_vP_vM_MutualDiff-zP*zP*Faraday*Faraday/GasConstant/temp/m_ionCondMix/vol;
mat(cation[0],anion[0]) = mat(anion[0],cation[0]) = (1+vP/vM)*(-eps*xB*(1-eps*xA)*inv_vP_vM_MutualDiff)-zP*zM*Faraday*Faraday/GasConstant/temp/m_ionCondMix/vol;
mat(cation[1],anion[0]) = mat(anion[0],cation[1]) = (1+vP/vM)*(eps*xA*(1+eps*xB)*inv_vP_vM_MutualDiff)-zP*zM*Faraday*Faraday/GasConstant/temp/m_ionCondMix/vol;
/*
for ( i = 0; i < nsp; i++ ) {
for ( j = 0; j < nsp; j++ ) {
mat(i,j) = 1.0/mat(i,j);
//cout << "D" << i << j << " = " << mat(i,j) << endl;
}
}
*/
}

105
Cantera/src/transport/LiquidTransportParams.h
View file

@ -117,6 +117,7 @@ namespace Cantera {
* obtained through some mixing rule. These are obtained using the
* method getMixTransProp(). Viscosity is typical of this.
* Second there are properties for which a matrix of properties may
* @param tp_ind
* exist. This matrix of properties is obtained from the method
* getMatrixTransProp(). Diffusion coefficients are of this type.
* Subclasses should implement the appropriate one or both of
@ -201,9 +202,8 @@ namespace Cantera {
};
/**
* Holds transport model parameters relevant to transport in
* liquids for which activated jump processes limit transport
* (giving Arrhenius type transport properties).
* Class LiquidTransportParams holds transport model parameters
* relevant to transport in mixtures.
* Used by TransportFactory.
*/
class LiquidTransportParams : public TransportParams {
@ -313,6 +313,11 @@ namespace Cantera {
doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 );
doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ;
//! Return the matrix of binary interaction parameters.
/**
* Takes the proper mixing rule for the binary interaction parameters
* and calculates them: Not implemented for this mixing rule.
*/
void getMatrixTransProp( DenseMatrix &mat, doublereal* speciesValues = 0 ) { mat = (*m_Aij[0]); }
protected:
@ -355,6 +360,11 @@ namespace Cantera {
doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 );
doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ;
//! Return the matrix of binary interaction parameters.
/**
* Takes the proper mixing rule for the binary interaction parameters
* and calculates them: Not Implemented for this Mixing rule;
*/
void getMatrixTransProp( DenseMatrix &mat, doublereal* speciesValues = 0 ) { mat = (*m_Aij[0]); }
protected:
@ -398,6 +408,11 @@ namespace Cantera {
doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 );
doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ;
//! Return the matrix of binary interaction parameters.
/**
* Takes the proper mixing rule for the binary interaction parameters
* and calculates them: Not implemented for this mixing rule.
*/
void getMatrixTransProp( DenseMatrix &mat, doublereal* speciesValues = 0 ) { mat = (*m_Aij[0]); }
protected:
@ -472,6 +487,11 @@ namespace Cantera {
doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 );
doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ;
//! Return the matrix of binary interaction parameters.
/**
* Takes the proper mixing rule for the binary interaction parameters
* and calculates them: Not implemented for this mixing rule.
*/
void getMatrixTransProp( DenseMatrix &mat, doublereal* speciesValues = 0 ) { mat = m_Eij; }
protected:
@ -531,6 +551,11 @@ namespace Cantera {
doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 );
doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ;
//! Return the matrix of binary interaction parameters.
/**
* Takes the proper mixing rule for the binary interaction parameters
* and calculates them
*/
void getMatrixTransProp( DenseMatrix &mat, doublereal* speciesValues = 0 ) ;
protected:
@ -540,14 +565,62 @@ namespace Cantera {
//! Stefan Maxwell Diffusion Coefficients can be solved for given
//! ion conductivity, mobility ratios, and self diffusion coeffs.
//! This method is only valid for a common anion mixture of two
//! salts with cations of equal charge.
//! This class is only valid for a common anion mixture of two
//! salts with cations of equal charge. Hence the name _PPN.
/**
*
* This class requres you specify
*
* 1 - ion conductivity
* 2 - mobility ratio of the two cations
* 3 - mutual diffusion coefficient (can be approximated using
* the self diffusion coefficients of the cations
*
* 2 - mobility ratio of the two cations (set all other ratios to zero)
*
* 3 - Self diffusion coefficients of the cations (set others to zero)
* is used to calculate the "mutual diffusion coefficient". The
* approximation needed to do so requires the cations have equal charge.
*
* We than calculate the Stefan Maxwell Diffusion Coefficients by
* \f[
* \frac{1}{D_{12}} = (1-\epsilon X_A)(1+\epsilon X_B)
* \frac{\nu_- + \nu_+}{\nu_-\nu_+^2D}
* + \frac{z_-z_+ F^2}{\kappa V R T}
* \f]
* \f[
* \frac{1}{D_{12}} = -\epsilon X_B(1-\epsilon X_A)
* \frac{\nu_- + \nu_+}{\nu_-^2\nu_+D}
* - \frac{z_-z_+ F^2}{\kappa V R T}
* \f]
* \f[
* \frac{1}{D_{23}} = \epsilon X_A(1+\epsilon X_B)
* \frac{\nu_- + \nu_+}{\nu_-^2\nu_+D}
* - \frac{z_-z_+ F^2}{\kappa V R T}
* \f]
* where F is Faraday's constant, RT is the gas constant times the
* tempurature, and V is the molar volume (basis is moles of ions) that is
* calculated by the thermophase member. X_A and X_B are the mole fractions
* of the salts composed of cation(1) and cation(2), respectively, that share
* a common anion(3). \f$\nu_{+,-}\f$ are the stoichiometric coefficients in
* the dissociation reaction of the salts to the ions with charges of
* \f$z_{+,-}\f$. Assuming that the cations have equal charge, the "mutual
* diffusion coefficient" is calculated using the cation self diffusion
* coefficients.
* \f[
* \frac{1}{\nu_-\nu_+D} = \left(1+\frac{\partial \gamma_B}{\partial N_B}
* \right)\frac{X_A}{D_2^*}+\left(1+\frac{\partial \gamma_A}{\partial N_A}
* \right)\frac{X_B}{D_1^*}
* \f]
* where the self diffusion coefficients, \f$D_i^*\f$, are temperature and
* composition parameterized inputs and the derivative of the activity
* coefficient, \f$\frac{\partial \gamma_B}{\partial N_B}\f$, is calculated
* by the thermophase member using the excess enthalpy and entropy upon mixing.
*
* Finally, the deviation of the transferrence numbers from ideality,
* \f$\epsilon\f$, is calculated from the mobility ratio of the cations.
* \f[
* \epsilon = \frac{1-b_2/b_1}{X_A+X_Bb_2/b_1}
* \f]
* Where \f$b_i\f$ are the mobilities of the two cations. Everywhere,
* cation 1 corresponds with salt A and cation 2 with salt B.
*
* Sample input for this method is
* \verbatim
@ -589,8 +662,12 @@ namespace Cantera {
doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 );
doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ;
//! Return the matrix of binary interaction parameters.
/**
* Takes the proper mixing rule for the binary interaction parameters
* and calculates them
*/
void getMatrixTransProp( DenseMatrix &mat, doublereal* speciesValues = 0 ) ;
//CAL void getMatrixTransProp( DenseMatrix &mat, LiquidTransport* lt, doublereal* speciesValues = 0 ) ;
protected:
@ -637,6 +714,11 @@ namespace Cantera {
doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 );
doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ;
//! Return the matrix of binary interaction parameters.
/**
* Takes the proper mixing rule for the binary interaction parameters
* and calculates them
*/
void getMatrixTransProp( DenseMatrix &mat, doublereal* speciesValues = 0 ) ;
protected:
@ -681,6 +763,11 @@ namespace Cantera {
doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 );
doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ;
//! Return the matrix of binary interaction parameters.
/**
* Takes the proper mixing rule for the binary interaction parameters
* and calculates them: Not Implemented for this mixing rule
*/
void getMatrixTransProp( DenseMatrix &mat, doublereal* speciesValues = 0 ) { mat = (*m_Aij[0]); }
//CAL void getMatrixTransProp( DenseMatrix &mat, LiquidTransport* lt, doublereal* speciesValues = 0 ) { mat = (*m_Aij[0]); }

11
Cantera/src/transport/TransportBase.cpp
View file

@ -84,17 +84,15 @@ namespace Cantera {
return m_index;
}
/*
* Set an integer index number. This is for internal use of
/* Set an integer index number. This is for internal use of
* Cantera, and may be removed in the future.
*/
void Transport::setIndex(int i) {
m_index = i;
}
//! Set the number of dimensions to be expected in flux expressions
/*!
* Internal memory will be set with this value
// Set the number of dimensions to be expected in flux expressions
/* Internal memory will be set with this value
*/
void Transport::setNDim(const int ndim) {
m_nDim = ndim;
@ -103,8 +101,7 @@ namespace Cantera {
/*
* Set transport model parameters. This method may be
/* Set transport model parameters. This method may be
* overloaded in subclasses to set model-specific parameters.
*/
void Transport::setParameters(const int type, const int k,

228
Cantera/src/transport/TransportFactory.cpp
View file

@ -87,29 +87,30 @@ namespace Cantera {
//////////////////// class TransportFactory methods //////////////
/**
* Calculate second-order corrections to binary diffusion
* coefficient pair (dkj, djk). At first order, the binary
* diffusion coefficients are independent of composition, and
* d(k,j) = d(j,k). But at second order, there is a weak
* dependence on composition, with the result that d(k,j) !=
* d(j,k). This method computes the multiplier by which the
* first-order binary diffusion coefficient should be multiplied
* to produce the value correct to second order. The expressions
* here are taken from Marerro and Mason,
* J. Phys. Chem. Ref. Data, vol. 1, p. 3 (1972).
*
* @param t Temperature (K)
* @param tr Transport parameters
* @param k index of first species
* @param j index of second species
* @param xmk mole fraction of species k
* @param xmj mole fraction of species j
* @param fkj multiplier for d(k,j)
* @param fjk multiplier for d(j,k)
*
* @note This method is not used currently.
*/
// Second-order correction to the binary diffusion coefficients
/*
Calculate second-order corrections to binary diffusion
coefficient pair (dkj, djk). At first order, the binary
diffusion coefficients are independent of composition, and
d(k,j) = d(j,k). But at second order, there is a weak
dependence on composition, with the result that d(k,j) !=
d(j,k). This method computes the multiplier by which the
first-order binary diffusion coefficient should be multiplied
to produce the value correct to second order. The expressions
here are taken from Marerro and Mason,
J. Phys. Chem. Ref. Data, vol. 1, p. 3 (1972).
@param t Temperature (K)
@param tr Transport parameters
@param k index of first species
@param j index of second species
@param xmk mole fraction of species k
@param xmj mole fraction of species j
@param fkj multiplier for d(k,j)
@param fjk multiplier for d(j,k)
@note This method is not used currently.
*/
void TransportFactory::getBinDiffCorrection(doublereal t,
const GasTransportParams& tr, int k, int j, doublereal xk, doublereal xj,
doublereal& fkj, doublereal& fjk) {
@ -176,12 +177,13 @@ namespace Cantera {
}
/**
* Calculate corrections to the well depth parameter and the
* diamter for use in computing the binary diffusion coefficient
* of polar-nonpolar pairs. For more information about this
* correction, see Dixon-Lewis, Proc. Royal Society (1968).
*/
// Corrections for polar-nonpolar binary diffusion coefficients
/*
Calculate corrections to the well depth parameter and the
diamter for use in computing the binary diffusion coefficient
of polar-nonpolar pairs. For more information about this
correction, see Dixon-Lewis, Proc. Royal Society (1968).
*/
void TransportFactory::makePolarCorrections(int i, int j,
const GasTransportParams& tr, doublereal& f_eps, doublereal& f_sigma) {
@ -207,13 +209,13 @@ namespace Cantera {
f_eps = xi*xi;
}
/**
* TransportFactory(): default constructor
*
* The default constructor for this class sets up
* m_models[], a mapping between the string name
* for a transport model and the integer name.
*/
/*
TransportFactory(): default constructor
The default constructor for this class sets up
m_models[], a mapping between the string name
for a transport model and the integer name.
*/
TransportFactory::TransportFactory() :
m_verbose(false),
m_integrals(0)
@ -258,15 +260,15 @@ namespace Cantera {
m_LTImodelMap["moleFractionsExpT"] = LTI_MODEL_MOLEFRACS_EXPT;
}
/**
* Destructor
*
* We do not delete statically created single instance of this
* class here, because it would create an infinite loop if
* destructor is called for that single instance. However, we do
* have a pointer to m_integrals that does need to be
* explicitly deleted.
*/
/*
Destructor
We do not delete statically created single instance of this
class here, because it would create an infinite loop if
destructor is called for that single instance. However, we do
have a pointer to m_integrals that does need to be
explicitly deleted.
*/
TransportFactory::~TransportFactory() {
if (m_integrals) {
delete m_integrals;
@ -274,9 +276,7 @@ namespace Cantera {
}
}
/**
* This static function deletes the statically allocated instance.
*/
// This static function deletes the statically allocated instance.
void TransportFactory::deleteFactory() {
#if defined(THREAD_SAFE_CANTERA)
boost::mutex::scoped_lock lock(transport_mutex) ;
@ -287,12 +287,12 @@ namespace Cantera {
}
}
/**
* make one of several transport models, and return a base class
* pointer to it. This method operates at the level of a
* single transport property as a function of temperature
* and possibly composition.
*/
/*
make one of several transport models, and return a base class
pointer to it. This method operates at the level of a
single transport property as a function of temperature
and possibly composition.
*/
LTPspecies* TransportFactory::newLTP( const XML_Node &trNode,
std::string &name,
TransportPropertyList tp_ind,
@ -335,13 +335,13 @@ namespace Cantera {
return ltps;
}
/**
* make one of several transport models, and return a base class
* pointer to it. This method operates at the level of a
* single mixture transport property. Individual species
* transport properties are addressed by the LTPspecies
* returned by newLTP
*/
/*
make one of several transport models, and return a base class
pointer to it. This method operates at the level of a
single mixture transport property. Individual species
transport properties are addressed by the LTPspecies
returned by newLTP
*/
LiquidTranInteraction* TransportFactory::newLTI( const XML_Node &trNode,
TransportPropertyList tp_ind,
LiquidTransportParams& trParam) {
@ -394,10 +394,10 @@ namespace Cantera {
return lti;
}
/**
* make one of several transport models, and return a base class
* pointer to it.
*/
/*
make one of several transport models, and return a base class
pointer to it.
*/
Transport* TransportFactory::newTransport(std::string transportModel,
thermo_t* phase, int log_level) {
@ -465,10 +465,10 @@ namespace Cantera {
return tr;
}
/**
* make one of several transport models, and return a base class
* pointer to it.
*/
/*
make one of several transport models, and return a base class
pointer to it.
*/
Transport* TransportFactory::newTransport(thermo_t* phase, int log_level) {
XML_Node &phaseNode=phase->xml();
/*
@ -488,11 +488,11 @@ namespace Cantera {
}
/**
* Prepare to build a new kinetic-theory-based transport manager
* for low-density gases. Uses polynomial fits to Monchick & Mason
* collision integrals.
*/
/*
Prepare to build a new kinetic-theory-based transport manager
for low-density gases. Uses polynomial fits to Monchick & Mason
collision integrals.
*/
void TransportFactory::setupMM(std::ostream &flog,
const std::vector<const XML_Node*> &transport_database,
thermo_t* thermo, int mode, int log_level, GasTransportParams& tr) {
@ -619,10 +619,10 @@ namespace Cantera {
/**
* Prepare to build a new transport manager for liquids assuming that
* viscosity transport data is provided in Arhennius form.
*/
/*
Prepare to build a new transport manager for liquids assuming that
viscosity transport data is provided in Arhennius form.
*/
void TransportFactory::setupLiquidTransport(std::ostream &flog,
thermo_t* thermo, int log_level, LiquidTransportParams& trParam) {
@ -701,9 +701,9 @@ namespace Cantera {
}
/** Similar to initTransport except uses LiquidTransportParams
* class and calls setupLiquidTransport().
*/
/* Similar to initTransport except uses LiquidTransportParams
class and calls setupLiquidTransport().
*/
void TransportFactory::initLiquidTransport(Transport* tran,
thermo_t* thermo,
int log_level) {
@ -817,13 +817,13 @@ namespace Cantera {
*
*********************************************************/
/**
* Read transport property data from a file for a list of species.
* Given the name of a file containing transport property
* parameters and a list of species names, this method returns an
* instance of TransportParams containing the transport data for
* these species read from the file.
*/
/*
Read transport property data from a file for a list of species.
Given the name of a file containing transport property
parameters and a list of species names, this method returns an
instance of TransportParams containing the transport data for
these species read from the file.
*/
void TransportFactory::getTransportData(const std::vector<const XML_Node*> &xspecies,
XML_Node& log, const std::vector<std::string> &names, GasTransportParams& tr)
{
@ -940,13 +940,13 @@ namespace Cantera {
}
}
/**
* Read transport property data from a file for a list of species.
* Given the name of a file containing transport property
* parameters and a list of species names, this method returns an
* instance of TransportParams containing the transport data for
* these species read from the file.
*/
/*
Read transport property data from a file for a list of species.
Given the name of a file containing transport property
parameters and a list of species names, this method returns an
instance of TransportParams containing the transport data for
these species read from the file.
*/
void TransportFactory::getLiquidSpeciesTransportData(const std::vector<const XML_Node*> &xspecies,
XML_Node& log,
const std::vector<std::string> &names,
@ -954,8 +954,8 @@ namespace Cantera {
{
std::string name;
/*
* Create a map of species names versus liquid transport data parameters
*/
Create a map of species names versus liquid transport data parameters
*/
std::map<std::string, LiquidTransportData> datatable;
std::map<std::string, LiquidTransportData>::iterator it;
@ -1063,9 +1063,9 @@ namespace Cantera {
trParam.LTData.clear();
for (int i = 0; i < trParam.nsp_; i++) {
/*
* Check to see that we have a LiquidTransportData object for all of the
* species in the phase. If not, throw an error.
*/
Check to see that we have a LiquidTransportData object for all of the
species in the phase. If not, throw an error.
*/
it = datatable.find(names[i]);
if (it == datatable.end()) {
throw TransportDBError(0,"No transport data found for species " + names[i]);
@ -1073,24 +1073,23 @@ namespace Cantera {
LiquidTransportData& trdat = it->second;
/*
* Now, transfer these objects into LTData in the correct phase index order by
* calling the default copy constructor for LiquidTransportData.
*/
Now, transfer these objects into LTData in the correct phase index order by
calling the default copy constructor for LiquidTransportData.
*/
trParam.LTData.push_back(trdat);
}
}
/**
* Read transport property data from a file for interactions
* between species in a liquid.
* Given the name of a file containing transport property
* parameters and a list of species names, this method returns an
* instance of TransportParams containing the transport data for
* these species read from the file.
*/
void
TransportFactory::getLiquidInteractionsTransportData(const XML_Node &transportNode,
/*
Read transport property data from a file for interactions
between species in a liquid.
Given the name of a file containing transport property
parameters and a list of species names, this method returns an
instance of TransportParams containing the transport data for
these species read from the file.
*/
void TransportFactory::getLiquidInteractionsTransportData(const XML_Node &transportNode,
XML_Node& log,
const std::vector<std::string> &names,
LiquidTransportParams& trParam)
@ -1218,8 +1217,7 @@ namespace Cantera {
/***************** fitProperties ***************/
/**
* Generate polynomial fits for the pure-species viscosities and
/* Generate polynomial fits for the pure-species viscosities and
* for the binary diffusion coefficients. If
* CK_mode, then the fits are of the
* form \f[

96
Cantera/src/transport/TransportFactory.h
View file

@ -112,17 +112,18 @@ namespace Cantera {
/**
* Deletes the statically malloced instance.
* This static function deletes the statically malloced instance.
*/
virtual void deleteFactory();
/**
/*!
* Destructor
*
* We do not delete statically
* created single instance of this class here, because it would
* create an infinite loop if destructor is called for that
* single instance.
* We do not delete statically created single instance of this
* class here, because it would create an infinite loop if
* destructor is called for that single instance. However, we do
* have a pointer to m_integrals that does need to be
* explicitly deleted.
*/
virtual ~TransportFactory();
@ -152,6 +153,7 @@ namespace Cantera {
//! Build a new transport manager using a transport manager
//! that may not be the same as in the phase description
//! and return a base class pointer to it
/*!
* @param model String name for the transport manager
* @param thermo ThermoPhase object
@ -161,7 +163,7 @@ namespace Cantera {
newTransport(std::string model, thermo_t* thermo, int log_level=0);
//! Build a new transport manager using the default transport manager
//! in the phase description
//! in the phase description and return a base class pointer to it
/*!
* @param thermo ThermoPhase object
* @param log_level log level
@ -169,11 +171,14 @@ namespace Cantera {
virtual Transport*
newTransport(thermo_t* thermo, int log_level=0);
/// Initialize an existing transport manager
//! Initialize an existing transport manager
virtual void initTransport(Transport* tr,
thermo_t* thermo, int mode=0, int log_level=0);
/// Initialize an existing transport manager for liquid phase
//! Initialize an existing transport manager for liquid phase
/*! Similar to initTransport except uses LiquidTransportParams
* class and calls setupLiquidTransport().
*/
virtual void initLiquidTransport(Transport* tr,
thermo_t* thermo,
int log_level=0);
@ -197,6 +202,14 @@ namespace Cantera {
*/
TransportFactory();
//! Read Transport Database
/*!
* Read transport property data from a file for a list of species.
* Given the name of a file containing transport property
* parameters and a list of species names, this method returns an
* instance of TransportParams containing the transport data for
* these species read from the file.
*/
void getTransportData(const std::vector<const XML_Node*> &db,
XML_Node& log, const std::vector<std::string>& names,
GasTransportParams& tr);
@ -236,33 +249,84 @@ namespace Cantera {
XML_Node& log, const std::vector<std::string>& names,
LiquidTransportParams& tr);
/** Generate polynomial fits to viscosity, conductivity, and
* binary diffusion coefficients */
//! Generate polynomial fits to viscosity, conductivity, and
//! binary diffusion coefficients */
/*! If CK_mode, then the fits are of the form
* \f[
* \log(\eta(i)) = \sum_{n = 0}^3 a_n(i) (\log T)^n
* \f]
* and \f[
* \log(D(i,j)) = \sum_{n = 0}^3 a_n(i,j) (\log T)^n
* \f]
* Otherwise the fits are of the form
* \f[
* \eta(i)/sqrt(k_BT) = \sum_{n = 0}^4 a_n(i) (\log T)^n
* \f]
* and \f[
* D(i,j)/sqrt(k_BT)) = \sum_{n = 0}^4 a_n(i,j) (\log T)^n
* \f]
*/
void fitProperties(GasTransportParams& tr, std::ostream & logfile);
/// Generate polynomial fits to collision integrals
//! Generate polynomial fits to collision integrals
void fitCollisionIntegrals(std::ostream & logfile,
GasTransportParams& tr);
/**
* Prepare to build a new kinetic-theory-based transport manager
* for low-density gases. Uses polynomial fits to Monchick & Mason
* collision integrals.
*/
void setupMM(std::ostream &flog, const std::vector<const XML_Node*> &transport_database,
thermo_t* thermo, int mode, int log_level,
GasTransportParams& tr);
/**
* Prepare to build a new transport manager for liquids assuming that
* viscosity transport data is provided in Arhennius form.
*/
void setupLiquidTransport(std::ostream &flog,
thermo_t* thermo, int log_level,
LiquidTransportParams& tr);
/// Second-order correction to the binary diffusion coefficients
//! Second-order correction to the binary diffusion coefficients
/*!
* Calculate second-order corrections to binary diffusion
* coefficient pair (dkj, djk). At first order, the binary
* diffusion coefficients are independent of composition, and
* d(k,j) = d(j,k). But at second order, there is a weak
* dependence on composition, with the result that d(k,j) !=
* d(j,k). This method computes the multiplier by which the
* first-order binary diffusion coefficient should be multiplied
* to produce the value correct to second order. The expressions
* here are taken from Marerro and Mason,
* J. Phys. Chem. Ref. Data, vol. 1, p. 3 (1972).
*
* @param t Temperature (K)
* @param tr Transport parameters
* @param k index of first species
* @param j index of second species
* @param xmk mole fraction of species k
* @param xmj mole fraction of species j
* @param fkj multiplier for d(k,j)
* @param fjk multiplier for d(j,k)
*
* @note This method is not used currently.
*/
void getBinDiffCorrection(doublereal t,
const GasTransportParams& tr, int k, int j,
doublereal xk, doublereal xj,
doublereal& fkj, doublereal& fjk);
/// Corrections for polar-nonpolar binary diffusion coefficients
//! Corrections for polar-nonpolar binary diffusion coefficients
/*!
* Calculate corrections to the well depth parameter and the
* diamter for use in computing the binary diffusion coefficient
* of polar-nonpolar pairs. For more information about this
* correction, see Dixon-Lewis, Proc. Royal Society (1968).
*/
void makePolarCorrections(int i, int j,
const GasTransportParams& tr, doublereal& f_eps,
doublereal& f_sigma);