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Added method

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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_.
This commit is contained in:
John Hewson 2009-11-15 04:40:37 +00:00
parent 134b7acf3c
commit aae7d0b440
7 changed files with 146 additions and 8 deletions
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2
Cantera/src/thermo/GibbsExcessVPSSTP.cpp
View file

@ -63,6 +63,7 @@ namespace Cantera {
moleFractions_ = b.moleFractions_;
lnActCoeff_Scaled_ = b.lnActCoeff_Scaled_;
dlnActCoeffdT_Scaled_ = b.dlnActCoeffdT_Scaled_;
dlnActCoeffdlnC_Scaled_ = b.dlnActCoeffdlnC_Scaled_;
m_pp = b.m_pp;
return *this;
@ -329,6 +330,7 @@ namespace Cantera {
moleFractions_.resize(m_kk);
lnActCoeff_Scaled_.resize(m_kk);
dlnActCoeffdT_Scaled_.resize(m_kk);
dlnActCoeffdlnC_Scaled_.resize(m_kk);
m_pp.resize(m_kk);
}

32
Cantera/src/thermo/GibbsExcessVPSSTP.h
View file

@ -302,6 +302,28 @@ namespace Cantera {
err("getdlnActCoeffdT");
}
//! 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 derivatives of the
* log Activity Coefficients. length = m_kk
*/
virtual void getdlnActCoeffdlnC(doublereal *dlnActCoeffdlnC) const {
err("getdlnActCoeffdlnC");
}
//@}
/// @name Partial Molar Properties of the Solution
//@{
@ -532,10 +554,16 @@ namespace Cantera {
//! species, divided by RT
mutable std::vector<doublereal> lnActCoeff_Scaled_;
//! Storage for the current derivative values of the log of the
// activity coefficients of the species
//! Storage for the current derivative values of the
//! gradients with respect to temperature of the
//! log of theactivity coefficients of the species
mutable std::vector<doublereal> dlnActCoeffdT_Scaled_;
//! Storage for the current derivative values of the
//! gradients with respect to logarithm of the mole fraction of the
//! log of theactivity coefficients of the species
mutable std::vector<doublereal> dlnActCoeffdlnC_Scaled_;
//! Temporary storage space that is fair game
mutable std::vector<doublereal> m_pp;

40
Cantera/src/thermo/MargulesVPSSTP.cpp
View file

@ -648,6 +648,46 @@ namespace Cantera {
}
}
// Update the derivative of the log of the activity coefficients wrt ln(X)
/*
* This function will be called to update the internally stored gradients of the
* logarithm of the activity coefficients. These are used in the determination
* of the diffusion coefficients.
*
* he = X_A X_B(B + C(X_A - X_B))
*/
void MargulesVPSSTP::s_update_dlnActCoeff_dlnX() const {
int iA, iB;
doublereal XA, XB, g0 , g1;
doublereal T = temperature();
fvo_zero_dbl_1(dlnActCoeffdlnX_Scaled_, m_kk);
doublereal RT = GasConstant * T;
for (int i = 0; i < numBinaryInteractions_; i++) {
iA = m_pSpecies_A_ij[i];
iB = m_pSpecies_B_ij[i];
XA = moleFractions_[iA];
XB = moleFractions_[iB];
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;
dlnActCoeffdlnX_Scaled_[iA] += XA * ( ( - 2.0 + 2.0 * XA ) * g0
+ ( - 4.0 + 10.0 * XA - 6.0 * XA*XA ) * g1 ) ;
dlnActCoeffdlnX_Scaled_[iB] += XB * ( ( - 2.0 + 2.0 * XB ) * g0
+ ( 2.0 - 8.0 * XB + 6.0 * XB*XB ) * g1 ) ;
}
}
void MargulesVPSSTP::getdlnActCoeffdlnX(doublereal *dlnActCoeffdlnX) const {
s_update_dlnActCoeff_dlnX();
for (int k = 0; k < m_kk; k++) {
dlnActCoeffdlnX[k] = dlnActCoeffdlnX_Scaled_[k];
}
}
void MargulesVPSSTP::resizeNumInteractions(const int num) {
numBinaryInteractions_ = num;

29
Cantera/src/thermo/MargulesVPSSTP.h
View file

@ -589,13 +589,27 @@ namespace Cantera {
* @param dlnActCoeffdT Output vector of temperature derivatives of the
* log Activity Coefficients. length = m_kk
*
* @param dlnActCoeffdT Vector of returned derivatives of
* ln (actCoeff) wrt temperature.
* (length m_kk, units = 1/K)
*/
virtual void getdlnActCoeffdT(doublereal *dlnActCoeffdT) const;
//! Get the array of derivatives of the log activity coefficients
//! with respect to the log mole fractions
/*!
* This function is a virtual class, but it first appears in
* GibbsExcessVPSSTP class and derived classes.
* Output vector of log(mole fraction) derivatives of the
* log Activity Coefficients.
*
* units = dimensionless
*
* @param dlnActCoeffdlnX Output vector of log(mole fraction)
* derivatives of the log Activity Coefficients.
* length = m_kk
*/
virtual void getdlnActCoeffdlnX(doublereal *dlnActCoeffdlnX) const;
//@}
/// @name Properties of the Standard State of the Species in the Solution
//@{
@ -735,6 +749,15 @@ namespace Cantera {
*/
void s_update_dlnActCoeff_dT() 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_dlnX() const;
private:
//! Error function

3
Cantera/src/thermo/PDSS_SSVol.cpp
View file

@ -39,7 +39,8 @@ namespace Cantera {
}
PDSS_SSVol::PDSS_SSVol(VPStandardStateTP *tp, int spindex, std::string inputFile, std::string id) :
PDSS_SSVol::PDSS_SSVol(VPStandardStateTP *tp,
int spindex, std::string inputFile, std::string id) :
PDSS(tp, spindex),
volumeModel_(cSSVOLUME_CONSTANT),
m_constMolarVolume(-1.0)

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

@ -848,6 +848,29 @@ 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 derivatives of the
* log Activity Coefficients. length = m_kk
*/
virtual void getdlnActCoeffdlnC(doublereal *dlnActCoeffdlnC) const {
err("getdlnActCoeffdlnC");
}
/**
* @}
* @name Mechanical Properties

25
Cantera/src/thermo/VPStandardStateTP.h
View file

@ -120,10 +120,31 @@ namespace Cantera {
*/
virtual int standardStateConvention() 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 derivatives of the
* log Activity Coefficients. length = m_kk
*/
virtual void getdlnActCoeffdlnC(doublereal *dlnActCoeffdlnC) const {
err("getdlnActCoeffdlnC");
}
/// @name Partial Molar Properties of the Solution (VPStandardStateTP)
//@}
/// @name Partial Molar Properties of the Solution (VPStandardStateTP)
//@{