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Changed the name dlnActCoeffdN to dlnActCoeffdlnN to reflect what its actually

Browse source 
doing.
Fixed an error in dlnActCoeffdlnN_diag() for MargulesVPSSTP.
This commit is contained in:
Harry Moffat 2010-08-04 17:04:46 +00:00
parent 7b063f3fc8
commit ab9ca908c2
9 changed files with 208 additions and 50 deletions
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8
Cantera/src/thermo/GibbsExcessVPSSTP.cpp
View file

@ -40,7 +40,7 @@ namespace Cantera {
d2lnActCoeffdT2_Scaled_(0),
dlnActCoeffdlnN_diag_(0),
dlnActCoeffdlnX_diag_(0),
dlnActCoeffdN_Scaled_(0,0),
dlnActCoeffdlnN_(0,0),
m_pp(0)
{
}
@ -59,7 +59,7 @@ namespace Cantera {
d2lnActCoeffdT2_Scaled_(0),
dlnActCoeffdlnN_diag_(0),
dlnActCoeffdlnX_diag_(0),
dlnActCoeffdN_Scaled_(0,0),
dlnActCoeffdlnN_(0,0),
m_pp(0)
{
GibbsExcessVPSSTP::operator=(b);
@ -85,7 +85,7 @@ namespace Cantera {
d2lnActCoeffdT2_Scaled_ = b.d2lnActCoeffdT2_Scaled_;
dlnActCoeffdlnX_diag_ = b.dlnActCoeffdlnX_diag_;
dlnActCoeffdlnN_diag_ = b.dlnActCoeffdlnN_diag_;
dlnActCoeffdN_Scaled_ = b.dlnActCoeffdN_Scaled_;
dlnActCoeffdlnN_ = b.dlnActCoeffdlnN_;
m_pp = b.m_pp;
return *this;
@ -345,7 +345,7 @@ namespace Cantera {
d2lnActCoeffdT2_Scaled_.resize(m_kk);
dlnActCoeffdlnX_diag_.resize(m_kk);
dlnActCoeffdlnN_diag_.resize(m_kk);
dlnActCoeffdN_Scaled_.resize(m_kk, m_kk);
dlnActCoeffdlnN_.resize(m_kk, m_kk);
m_pp.resize(m_kk);
}

26
Cantera/src/thermo/GibbsExcessVPSSTP.h
View file

@ -304,6 +304,28 @@ namespace Cantera {
err("getdlnActCoeffdT");
}
//! Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers
/*!
* Implementations should take the derivative of the logarithm of the activity coefficient with respect to a
* species log mole number (with all other species mole numbers held constant). The default treatment in the
* %ThermoPhase object is to set this vector to zero.
*
* units = 1 / kmol
*
* dlnActCoeffdlnN[ ld * k + m] will contain the derivative of log act_coeff for the <I>m</I><SUP>th</SUP>
* species with respect to the number of moles of the <I>k</I><SUP>th</SUP> species.
*
* \f[
* \frac{d \ln(\gamma_m) }{d \ln( n_k ) }\Bigg|_{n_i}
* \f]
*
* @param ld Number of rows in the matrix
* @param dlnActCoeffdlnN Output vector of derivatives of the
* log Activity Coefficients. length = m_kk * m_kk
*/
virtual void getdlnActCoeffdlnN(const int ld, doublereal * const dlnActCoeffdlnN) const {
err(" getdlnActCoeffdlnN: nonzero and nonimplemented");
}
//@}
@ -539,9 +561,9 @@ namespace Cantera {
//! Storage for the current derivative values of the gradients with respect to logarithm of the species mole number of the
//! log of the activity coefficients of the species
/*!
* dlnActCoeffdN_Scaled_(k, m) is the derivative of ln(gamma_k) wrt ln mole number of species m
* dlnActCoeffdlnN_(k, m) is the derivative of ln(gamma_k) wrt ln mole number of species m
*/
mutable Array2D dlnActCoeffdN_Scaled_;
mutable Array2D dlnActCoeffdlnN_;
//! Temporary storage space that is fair game
mutable std::vector<doublereal> m_pp;

73
Cantera/src/thermo/IonsFromNeutralVPSSTP.cpp
View file

@ -1221,7 +1221,7 @@ namespace Cantera {
}
return fMax;
}
//====================================================================================================================
/*
* initThermoXML() (virtual from ThermoPhase)
* Import and initialize a ThermoPhase object
@ -1386,7 +1386,7 @@ namespace Cantera {
* have charge conservation.
*/
}
//====================================================================================================================
// Update the activity coefficients
/*
* This function will be called to update the internally storred
@ -1577,7 +1577,7 @@ namespace Cantera {
}
}
//====================================================================================================================
/*
* This function will be called to update the internally storred
* temperature derivative of the natural logarithm of the activity coefficients
@ -1635,7 +1635,7 @@ namespace Cantera {
}
}
//====================================================================================================================
/*
* This function will be called to update the internally storred
* temperature derivative of the natural logarithm of the activity coefficients
@ -1693,7 +1693,70 @@ namespace Cantera {
}
}
//====================================================================================================================
// Update the derivative of the log of the activity coefficients
// wrt log(number of moles) - diagonal components
/*
* This function will be called to update the internally storred
* derivative of the natural logarithm of the activity coefficients
* wrt logarithm of the number of moles of given species.
*/
void IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN() const {
int k, icat, jNeut;
doublereal fmij;
dlnActCoeffdlnN_.zero();
/*
* Get the activity coefficients of the neutral molecules
*/
GibbsExcessVPSSTP *geThermo = dynamic_cast<GibbsExcessVPSSTP *>(neutralMoleculePhase_);
if (!geThermo) {
return;
}
int nsp_ge = geThermo->nSpecies();
geThermo->getdlnActCoeffdlnN(nsp_ge, &(dlnActCoeffdlnN_NeutralMolecule_(0,0)));
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];
dlnActCoeffdlnN_diag_[icat] = dlnActCoeffdlnN_diag_NeutralMolecule_[jNeut]/fmij;
}
// Do the anion list
icat = anionList_[0];
jNeut = fm_invert_ionForNeutral[icat];
dlnActCoeffdlnN_diag_[icat]= 0.0;
// Do the list of neutral molecules
for (k = 0; k < numPassThroughSpecies_; k++) {
icat = passThroughList_[k];
jNeut = fm_invert_ionForNeutral[icat];
dlnActCoeffdlnN_diag_[icat] = dlnActCoeffdlnN_diag_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;
}
}
//====================================================================================================================
}
//======================================================================================================================

11
Cantera/src/thermo/IonsFromNeutralVPSSTP.h
View file

@ -751,6 +751,15 @@ namespace Cantera {
*/
void s_update_dlnActCoeff_dlnN_diag() const;
//! Update the derivative of the log of the activity coefficients
//! wrt log(number of moles) - diagonal components
/*!
* This function will be called to update the internally storred
* derivative of the natural logarithm of the activity coefficients
* wrt logarithm of the number of moles of given species.
*/
void s_update_dlnActCoeff_dlnN() const;
private:
//! Error function
@ -890,6 +899,8 @@ namespace Cantera {
mutable std::vector<doublereal> dlnActCoeffdlnX_diag_NeutralMolecule_;
mutable std::vector<doublereal> dlnActCoeffdlnN_diag_NeutralMolecule_;
mutable Array2D dlnActCoeffdlnN_NeutralMolecule_;
};

48
Cantera/src/thermo/MargulesVPSSTP.cpp
View file

@ -667,7 +667,7 @@ namespace Cantera {
// been identified.
void MargulesVPSSTP::initLengths() {
m_kk = nSpecies();
dlnActCoeffdN_Scaled_.resize(m_kk, m_kk);
dlnActCoeffdlnN_.resize(m_kk, m_kk);
}
/*
@ -916,9 +916,25 @@ namespace Cantera {
g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / RT;
g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT;
dlnActCoeffdlnN_diag_[iK] += 2*(delBK-XB)*(g0*(delAK-XA)+g1*(2*(delAK-XA)*XB+XA*(delBK-XB)));
// dlnActCoeffdlnN_diag_[iK] += 2*(delBK-XB)*(g0*(delAK-XA)+g1*(2*(delAK-XA)*XB+XA*(delBK-XB)));
double gfac = g0 + g1 * XB;
double gggg = (delBK - XB) * g1;
dlnActCoeffdlnN_diag_[iK] += gfac * delAK * ( - XB + delBK);
dlnActCoeffdlnN_diag_[iK] += gfac * delBK * ( - XA + delAK);
dlnActCoeffdlnN_diag_[iK] += gfac * (2.0 * XA * XB - delAK * XB - XA * delBK);
dlnActCoeffdlnN_diag_[iK] += (delAK * XB + XA * delBK - XA * XB) * g1 * (-XB + delBK);
dlnActCoeffdlnN_diag_[iK] += gggg * ( - 2.0 * XA * XB + delAK * XB + XA * delBK);
dlnActCoeffdlnN_diag_[iK] += - g1 * XA * XB * (- XB + delBK);
}
dlnActCoeffdlnN_diag_[iK] = XK*dlnActCoeffdlnN_diag_[iK]-XK;
// dlnActCoeffdlnN_diag_[iK] = XK*dlnActCoeffdlnN_diag_[iK]-XK;
}
}
@ -929,9 +945,8 @@ namespace Cantera {
* logarithm of the activity coefficients. These are used in the determination
* of the diffusion coefficients.
*
* he = X_A X_B(B + C X_B)
*/
void MargulesVPSSTP::s_update_dlnActCoeff_dN() const {
void MargulesVPSSTP::s_update_dlnActCoeff_dlnN() const {
int iA, iB;
doublereal delAK, delBK;
double XA, XB, g0 , g1;
@ -940,7 +955,7 @@ namespace Cantera {
doublereal delAM, delBM;
dlnActCoeffdN_Scaled_.zero();
dlnActCoeffdlnN_.zero();
/*
* Loop over the activity coefficient gamma_k
@ -971,19 +986,18 @@ namespace Cantera {
double gfac = g0 + g1 * XB;
double gggg = (delBK - XB) * g1;
// all values of dlnActCoeffdN_Scaled_(iK, iM) hare an additional divisor of n_total
dlnActCoeffdN_Scaled_(iK, iM) += gfac * delAK * ( - XB + delBM);
dlnActCoeffdlnN_(iK, iM) += gfac * delAK * ( - XB + delBM);
dlnActCoeffdN_Scaled_(iK, iM) += gfac * delBK * ( - XA + delAM);
dlnActCoeffdlnN_(iK, iM) += gfac * delBK * ( - XA + delAM);
dlnActCoeffdN_Scaled_(iK, iM) += gfac * (2.0 * XA * XB - delAM * XB - XA * delBM);
dlnActCoeffdlnN_(iK, iM) += gfac * (2.0 * XA * XB - delAM * XB - XA * delBM);
dlnActCoeffdN_Scaled_(iK, iM) += (delAK * XB + XA * delBK - XA * XB) * g1 * (-XB + delBM);
dlnActCoeffdlnN_(iK, iM) += (delAK * XB + XA * delBK - XA * XB) * g1 * (-XB + delBM);
dlnActCoeffdN_Scaled_(iK, iM) += gggg * ( - 2.0 * XA * XB + delAM * XB + XA * delBM);
dlnActCoeffdlnN_(iK, iM) += gggg * ( - 2.0 * XA * XB + delAM * XB + XA * delBM);
dlnActCoeffdN_Scaled_(iK, iM) += - g1 * XA * XB * (- XB + delBM);
dlnActCoeffdlnN_(iK, iM) += - g1 * XA * XB * (- XB + delBM);
}
}
}
@ -1031,12 +1045,12 @@ namespace Cantera {
}
}
//====================================================================================================================
void MargulesVPSSTP::getdlnActCoeffdN(const int ld, doublereal *dlnActCoeffdN) const {
s_update_dlnActCoeff_dN();
double *data = & dlnActCoeffdN_Scaled_(0,0);
void MargulesVPSSTP::getdlnActCoeffdlnN(const int ld, doublereal *dlnActCoeffdlnN) const {
s_update_dlnActCoeff_dlnN();
double *data = & dlnActCoeffdlnN_(0,0);
for (int k = 0; k < m_kk; k++) {
for (int m = 0; m < m_kk; m++) {
dlnActCoeffdN[ld * k + m] = data[m_kk * k + m];
dlnActCoeffdlnN[ld * k + m] = data[m_kk * k + m];
}
}
}

16
Cantera/src/thermo/MargulesVPSSTP.h
View file

@ -828,25 +828,25 @@ namespace Cantera {
virtual void getdlnActCoeffdlnN_diag(doublereal *dlnActCoeffdlnN_diag) const;
//! Get the array of derivatives of the log activity coefficients with respect to the species mole numbers
//! Get the array of derivatives of the log activity coefficients with respect to the ln species mole numbers
/*!
* Implementations should take the derivative of the logarithm of the activity coefficient with respect to a
* species mole number (with all other species mole numbers held constant)
* log of a species mole number (with all other species mole numbers held constant)
*
* units = 1 / kmol
*
* dlnActCoeffdN[ ld * k + m] will contain the derivative of log act_coeff for the <I>m</I><SUP>th</SUP>
* species with respect to the number of moles of the <I>k</I><SUP>th</SUP> species.
* dlnActCoeffdlnN[ ld * k + m] will contain the derivative of log act_coeff for the <I>m</I><SUP>th</SUP>
* species with respect to the number of moles of the <I>k</I><SUP>th</SUP> species.
*
* \f[
* \frac{d \ln(\gamma_m) }{d n_k }\Bigg|_{n_i}
* \frac{d \ln(\gamma_m) }{d \ln( n_k ) }\Bigg|_{n_i}
* \f]
*
* @param ld Number of rows in the matrix
* @param dlnActCoeffdN Output vector of derivatives of the
* @param dlnActCoeffdlnN Output vector of derivatives of the
* log Activity Coefficients. length = m_kk * m_kk
*/
virtual void getdlnActCoeffdN(const int ld, doublereal * const dlnActCoeffdN) const;
virtual void getdlnActCoeffdlnN(const int ld, doublereal * const dlnActCoeffdlnN) const;
//@}
@ -915,7 +915,7 @@ namespace Cantera {
* derivative of the natural logarithm of the activity coefficients
* wrt logarithm of the mole number of species
*/
void s_update_dlnActCoeff_dN() const;
void s_update_dlnActCoeff_dlnN() const;
private:

23
Cantera/src/thermo/MolalityVPSSTP.h
View file

@ -793,6 +793,29 @@ namespace Cantera {
*/
void setState_TPM(doublereal t, doublereal p, const std::string& m);
//! Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers
/*!
* Implementations should take the derivative of the logarithm of the activity coefficient with respect to a
* species log mole number (with all other species mole numbers held constant). The default treatment in the
* %ThermoPhase object is to set this vector to zero.
*
* units = 1 / kmol
*
* dlnActCoeffdlnN[ ld * k + m] will contain the derivative of log act_coeff for the <I>m</I><SUP>th</SUP>
* species with respect to the number of moles of the <I>k</I><SUP>th</SUP> species.
*
* \f[
* \frac{d \ln(\gamma_m) }{d \ln( n_k ) }\Bigg|_{n_i}
* \f]
*
* @param ld Number of rows in the matrix
* @param dlnActCoeffdlnN Output vector of derivatives of the
* log Activity Coefficients. length = m_kk * m_kk
*/
virtual void getdlnActCoeffdlnN(const int ld, doublereal * const dlnActCoeffdlnN) const {
err(" getdlnActCoeffdlnN: nonzero and nonimplemented");
}
//! returns a summary of the state of the phase as a string
/*!
* @param show_thermo If true, extra information is printed out

36
Cantera/src/thermo/ThermoPhase.cpp
View file

@ -81,7 +81,7 @@ namespace Cantera {
*/
*this = operator=(right);
}
//====================================================================================================================
/*
* operator=()
*
@ -135,7 +135,7 @@ namespace Cantera {
m_ssConvention = right.m_ssConvention;
return *this;
}
//====================================================================================================================
/*
* Duplication routine for objects which inherit from
* ThermoPhase.
@ -151,7 +151,7 @@ namespace Cantera {
ThermoPhase* tp = new ThermoPhase(*this);
return tp;
}
//====================================================================================================================
int ThermoPhase::activityConvention() const {
return cAC_CONVENTION_MOLAR;
}
@ -1031,7 +1031,33 @@ namespace Cantera {
}
return (m_hasElementPotentials);
}
//====================================================================================================================
// Get the array of derivatives of the log activity coefficients with respect to the species mole numbers
/*
* Implementations should take the derivative of the logarithm of the activity coefficient with respect to a
* species mole number (with all other species mole numbers held constant)
*
* units = 1 / kmol
*
* dlnActCoeffdN[ ld * k + m] will contain the derivative of log act_coeff for the <I>m</I><SUP>th</SUP>
* species with respect to the number of moles of the <I>k</I><SUP>th</SUP> species.
*
* \f[
* \frac{d \ln(\gamma_m) }{d n_k }\Bigg|_{n_i}
* \f]
*
* @param ld Number of rows in the matrix
* @param dlnActCoeffdN Output vector of derivatives of the
* log Activity Coefficients. length = m_kk * m_kk
*/
void ThermoPhase::getdlnActCoeffdlnN(const int ld, doublereal * const dlnActCoeffdlnN) const {
for (int m = 0; m < m_kk; m++) {
for (int k = 0; k < m_kk; k++) {
dlnActCoeffdlnN[ld * k + m] = 0.0;
}
}
}
//====================================================================================================================
/*
* Format a summary of the mixture state for output.
*/
@ -1140,7 +1166,7 @@ namespace Cantera {
}
return s;
}
//====================================================================================================================
/*
* Format a summary of the mixture state for output.
*/

17
Cantera/src/thermo/ThermoPhase.h
View file

@ -2115,27 +2115,26 @@ namespace Cantera {
err("getdlnActCoeffdlnN_diag");
}
//! Get the array of derivatives of the log activity coefficients with respect to the species mole numbers
//! Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers
/*!
* Implementations should take the derivative of the logarithm of the activity coefficient with respect to a
* species mole number (with all other species mole numbers held constant)
* species log mole number (with all other species mole numbers held constant). The default treatment in the
* %ThermoPhase object is to set this vector to zero.
*
* units = 1 / kmol
*
* dlnActCoeffdN[ ld * k + m] will contain the derivative of log act_coeff for the <I>m</I><SUP>th</SUP>
* dlnActCoeffdlnN[ ld * k + m] will contain the derivative of log act_coeff for the <I>m</I><SUP>th</SUP>
* species with respect to the number of moles of the <I>k</I><SUP>th</SUP> species.
*
* \f[
* \frac{d \ln(\gamma_m) }{d n_k }\Bigg|_{n_i}
* \frac{d \ln(\gamma_m) }{d \ln( n_k ) }\Bigg|_{n_i}
* \f]
*
* @param ld Number of rows in the matrix
* @param dlnActCoeffdN Output vector of derivatives of the
* log Activity Coefficients. length = m_kk * m_kk
* @param dlnActCoeffdlnN Output vector of derivatives of the
* log Activity Coefficients. length = m_kk * m_kk
*/
virtual void getdlnActCoeffdN(const int ld, doublereal * const dlnActCoeffdN) const {
err("getdlnActCoeffdN");
}
virtual void getdlnActCoeffdlnN(const int ld, doublereal * const dlnActCoeffdlnN) const;
/**
* @}