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Added methods to calculate the array of log concentration-like

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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()
This commit is contained in:
John Hewson 2009-11-25 01:42:53 +00:00
parent 6286be3661
commit db68520f70
2 changed files with 123 additions and 1 deletions
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90
Cantera/src/thermo/IonsFromNeutralVPSSTP.cpp
View file

@ -562,6 +562,37 @@ namespace Cantera {
}
//! Get the array of log concentration-like derivatives of the
//! log activity coefficients
/*!
* This function is a virtual method. For ideal mixtures
* (unity activity coefficients), this can return zero.
* Implementations should take the derivative of the
* logarithm of the activity coefficient with respect to the
* logarithm of the concentration-like variable (i.e. mole fraction,
* molality, etc.) that represents the standard state.
* This quantity is to be used in conjunction with derivatives of
* that concentration-like variable when the derivative of the chemical
* potential is taken.
*
* units = dimensionless
*
* @param dlnActCoeffdlnC Output vector of log(mole fraction)
* derivatives of the log Activity Coefficients.
* length = m_kk
*/
void IonsFromNeutralVPSSTP::getdlnActCoeffdlnC(doublereal *dlnActCoeffdlnC) const {
s_update_lnActCoeff();
s_update_dlnActCoeff_dlnC();
for (int k = 0; k < m_kk; k++) {
dlnActCoeffdlnC[k] = dlnActCoeffdlnC_Scaled_[k];
}
}
// This is temporary. We will get rid of this
void IonsFromNeutralVPSSTP::setTemperature(doublereal t) {
double p = pressure();
@ -978,6 +1009,7 @@ namespace Cantera {
muNeutralMolecule_.resize(numNeutralMoleculeSpecies_);
gammaNeutralMolecule_.resize(numNeutralMoleculeSpecies_);
dlnActCoeffdT_NeutralMolecule_.resize(numNeutralMoleculeSpecies_);
dlnActCoeffdlnC_NeutralMolecule_.resize(numNeutralMoleculeSpecies_);
}
static double factorOverlap(const std::vector<std::string>& elnamesVN ,
@ -1279,6 +1311,64 @@ namespace Cantera {
}
/*
* This function will be called to update the internally storred
* temperature derivative of the natural logarithm of the activity coefficients
*/
void IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnC() const {
int k, icat, jNeut;
doublereal fmij;
/*
* Get the activity coefficients of the neutral molecules
*/
GibbsExcessVPSSTP *geThermo = dynamic_cast<GibbsExcessVPSSTP *>(neutralMoleculePhase_);
if (!geThermo) {
fvo_zero_dbl_1(dlnActCoeffdlnC_Scaled_, m_kk);
return;
}
geThermo->getdlnActCoeffdlnC(DATA_PTR(dlnActCoeffdlnC_NeutralMolecule_));
switch (ionSolnType_) {
case cIonSolnType_PASSTHROUGH:
break;
case cIonSolnType_SINGLEANION:
// Do the cation list
for (k = 0; k < (int) cationList_.size(); k++) {
//! Get the id for the next cation
icat = cationList_[k];
jNeut = fm_invert_ionForNeutral[icat];
fmij = fm_neutralMolec_ions_[icat + jNeut * m_kk];
dlnActCoeffdlnC_Scaled_[icat] = fmij * dlnActCoeffdlnC_NeutralMolecule_[jNeut];
}
// Do the anion list
icat = anionList_[0];
jNeut = fm_invert_ionForNeutral[icat];
dlnActCoeffdT_Scaled_[icat]= 0.0;
// Do the list of neutral molecules
for (k = 0; k < numPassThroughSpecies_; k++) {
icat = passThroughList_[k];
jNeut = fm_invert_ionForNeutral[icat];
dlnActCoeffdlnC_Scaled_[icat] = dlnActCoeffdlnC_NeutralMolecule_[jNeut];
}
break;
case cIonSolnType_SINGLECATION:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
break;
case cIonSolnType_MULTICATIONANION:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
break;
default:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
break;
}
}
/**
* Format a summary of the mixture state for output.
*/

34
Cantera/src/thermo/IonsFromNeutralVPSSTP.h
View file

@ -404,6 +404,27 @@ namespace Cantera {
*/
virtual void getPartialMolarEntropies(doublereal* sbar) const;
//! Get the array of log concentration-like derivatives of the
//! log activity coefficients
/*!
* This function is a virtual method. For ideal mixtures
* (unity activity coefficients), this can return zero.
* Implementations should take the derivative of the
* logarithm of the activity coefficient with respect to the
* logarithm of the concentration-like variable (i.e. mole fraction,
* molality, etc.) that represents the standard state.
* This quantity is to be used in conjunction with derivatives of
* that concentration-like variable when the derivative of the chemical
* potential is taken.
*
* units = dimensionless
*
* @param dlnActCoeffdlnC Output vector of log(mole fraction)
* derivatives of the log Activity Coefficients.
* length = m_kk
*/
virtual void getdlnActCoeffdlnC(doublereal *dlnActCoeffdlnC) const;
//@}
/// @name Properties of the Standard State of the Species in the Solution
@ -652,13 +673,23 @@ namespace Cantera {
*/
void s_update_lnActCoeff() const;
//! Update the temperatture derivative of the ln activity coefficients
//! Update the temperature derivative of the ln activity coefficients
/*!
* This function will be called to update the internally storred
* temperature derivative of the natural logarithm of the activity coefficients
*/
void s_update_dlnActCoeffdT() const;
//! Update the derivative of the log of the activity coefficients
//! wrt log(mole fraction)
/*!
* This function will be called to update the internally storred
* derivative of the natural logarithm of the activity coefficients
* wrt logarithm of the mole fractions.
*/
void s_update_dlnActCoeff_dlnC() const;
private:
//! Error function
/*!
@ -775,6 +806,7 @@ namespace Cantera {
mutable std::vector<doublereal> muNeutralMolecule_;
mutable std::vector<doublereal> gammaNeutralMolecule_;
mutable std::vector<doublereal> dlnActCoeffdT_NeutralMolecule_;
mutable std::vector<doublereal> dlnActCoeffdlnC_NeutralMolecule_;
private: