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Added an IdealSolidSolnPhase capability. Changed existing thermo files

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to use initThermoXML().
This commit is contained in:
Harry Moffat 2006-06-13 16:02:41 +00:00
parent 148ab35c3f
commit 7971238d37
7 changed files with 2587 additions and 48 deletions
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1345
Cantera/src/thermo/IdealSolidSolnPhase.cpp Normal file
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1038
Cantera/src/thermo/IdealSolidSolnPhase.h Normal file
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16
Cantera/src/thermo/Makefile.in
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@ -19,16 +19,18 @@ CXX_FLAGS = @CXXFLAGS@ $(CXX_OPT)
# Extended Cantera Thermodynamics Object Files
CATHERMO_OBJ = SingleSpeciesTP.o StoichSubstanceSSTP.o \
MolalityVPSSTP.o VPStandardStateTP.o
MolalityVPSSTP.o VPStandardStateTP.o \
IdealSolidSolnPhase.o
CATHERMO_H = SingleSpeciesTP.h StoichSubstanceSSTP.h \
MolalityVPSSTP.h VPStandardStateTP.h
MolalityVPSSTP.h VPStandardStateTP.h \
IdealSolidSolnPhase.h
CXX_INCLUDES = -I.. @CXX_INCLUDES@
LIB = @buildlib@/libcaThermo.a
DEPENDS = $(CATHERMO_OBJ:.o=.d)
all: $(LIB)
all: $(LIB) .depends
@(@INSTALL@ -d $(INCDIR))
@(for lh in $(CATHERMO_H) ; do \
$(INSTALL_TSC) "$${lh}" $(INCDIR) ; \
@ -57,14 +59,16 @@ clean:
$(RM) $(LIB) ; \
echo "$(RM) $(LIB)" ; \
fi)
$(RM) *.o *~ .depends
$(RM) *.o *~ .depends *.d
(if test -d SunWS_cache ; then \
$(RM) -rf SunWS_cache ; \
fi )
depends: $(DEPENDS)
depends:
@MAKE@ .depends
.depends: $(DEPENDS)
cat *.d > .depends
$(RM) $(DEPENDS)
TAGS:
etags *.h *.cpp

135
Cantera/src/thermo/MolalityVPSSTP.cpp
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@ -26,14 +26,18 @@ namespace Cantera {
* Default constructor.
*
* This doesn't do much more than initialize constants with
* default values for water at 25C.
* default values for water at 25C. Water molecular weight
* comes from the default elements.xml file. It actually
* differs slightly from the IAPWS95 value of 18.015268. However,
* density conservation and therefore element conservation
* is the more important principle to follow.
*/
MolalityVPSSTP::MolalityVPSSTP() :
VPStandardStateTP(),
m_indexSolvent(0),
m_weightSolvent(18.0),
m_weightSolvent(18.01528),
m_xmolSolventMIN(0.01),
m_Mnaught(18.0E-3)
m_Mnaught(18.01528E-3)
{
}
@ -109,7 +113,8 @@ namespace Cantera {
*/
void MolalityVPSSTP::setSolvent(int k) {
if (k < 0 || k >= m_kk) {
throw CanteraError("MolalityVPSSTP::setSolute ", "trouble");
throw CanteraError("MolalityVPSSTP::setSolute ",
"bad value");
}
m_indexSolvent = k;
m_weightSolvent = molecularWeight(k);
@ -144,6 +149,33 @@ namespace Cantera {
return m_xmolSolventMIN;
}
/**
* calcMolalities():
* We calculate the vector of molalities of the species
* in the phase and store the result internally:
* \f[
* m_i = (n_i) / (1000 * M_o * n_{o,p})
* \f]
* where
* - \f$ M_o \f$ is the molecular weight of the solvent
* - \f$ n_o \f$ is the mole fraction of the solvent
* - \f$ n_i \f$ is the mole fraction of the solute.
* - \f$ n_{o,p} = max (n_{o, min}, n_o) \f$
* - \f$ n_{o,min} \f$ = minimum mole fraction of solvent allowed
* in the denominator.
*/
void MolalityVPSSTP::calcMolalities() const {
getMoleFractions(DATA_PTR(m_molalities));
double xmolSolvent = m_molalities[m_indexSolvent];
if (xmolSolvent < m_xmolSolventMIN) {
xmolSolvent = m_xmolSolventMIN;
}
double denomInv = 1.0/ (m_Mnaught * xmolSolvent);
for (int k = 0; k < m_kk; k++) {
m_molalities[k] *= denomInv;
}
}
/**
* getMolalities():
* We calculate the vector of molalities of the species
@ -160,19 +192,10 @@ namespace Cantera {
* in the denominator.
*/
void MolalityVPSSTP::getMolalities(doublereal * const molal) const {
getMoleFractions(molal);
double xmolSolvent = molal[m_indexSolvent];
if (xmolSolvent < m_xmolSolventMIN) {
xmolSolvent = m_xmolSolventMIN;
}
double denomInv = 1.0/
(m_Mnaught * xmolSolvent);
for (int k = 0; k < m_kk; k++) {
molal[k] *= denomInv;
}
for (int k = 0; k < m_kk; k++) {
m_molalities[k] = molal[k];
}
calcMolalities();
for (int k = 0; k < m_kk; k++) {
molal[k] = m_molalities[k];
}
}
/**
@ -220,7 +243,7 @@ namespace Cantera {
* the molalities from the mole fractions that we
* just obtained.
*/
getMolalities(DATA_PTR(m_molalities));
calcMolalities();
}
/*
@ -309,7 +332,7 @@ namespace Cantera {
* calculate the molalities again and store it in
* this object.
*/
getMolalities(DATA_PTR(m_molalities));
calcMolalities();
}
/*
@ -327,16 +350,6 @@ namespace Cantera {
setMolalitiesByName(xx);
}
/*
* Update the internal array that contains the molalities of the
* species.
*/
void MolalityVPSSTP::updateMolalities() const {
getMolalities(DATA_PTR(m_molalities));
}
/*
* ------------ Molar Thermodynamic Properties ----------------------
@ -401,14 +414,22 @@ namespace Cantera {
*
* Calculate the osmotic coefficient of the solvent. Note there
* are lots of definitions of the osmotic coefficient floating
* around. We use the one defined in the Pitzer paper:
* around. We use the one defined in the Pitzer's book:
* (Activity Coeff in Electrolyte Solutions, K. S. Pitzer
* CRC Press, Boca Raton, 1991, p. 85, Eqn. 28).
*
* Definition:
* - sum(m_i) * M0 * oc = ln(activity_solvent)
* - sum(m_i) * Mnaught * oc = ln(activity_solvent)
*/
doublereal MolalityVPSSTP::osmoticCoefficient() const {
/*
* First, we calculate the activities all over again
*/
vector_fp act(m_kk);
getActivities(DATA_PTR(act));
/*
* Then, we calculate the sum of the solvent molalities
*/
double sum = 0;
for (int k = 0; k < m_kk; k++) {
if (k != m_indexSolvent) {
@ -483,6 +504,17 @@ namespace Cantera {
}
}
/**
* Set the temperature (K), pressure (Pa), and molalities
* (gmol kg-1) of the solutes
*/
void MolalityVPSSTP::setState_TPM(doublereal t, doublereal p,
const doublereal * const molalities) {
setMolalities(molalities);
setTemperature(t);
setPressure(p);
}
/**
* @internal Initialize. This method is provided to allow
* subclasses to perform any initialization required after all
@ -497,10 +529,47 @@ namespace Cantera {
* @see importCTML.cpp
*/
void MolalityVPSSTP::initThermo() {
VPStandardStateTP::initThermo();
m_molalities.resize(m_kk);
initLengths();
VPStandardStateTP::initThermo();
/*
* The solvent defaults to species 0
*/
setSolvent(0);
}
void MolalityVPSSTP::initLengths() {
int m_kk = nSpecies();
m_molalities.resize(m_kk);
}
/**
* initThermoXML() (virtual from ThermoPhase)
* Import and initialize a ThermoPhase object
*
* @param phaseNode This object must be the phase node of a
* complete XML tree
* description of the phase, including all of the
* species data. In other words while "phase" must
* point to an XML phase object, it must have
* sibling nodes "speciesData" that describe
* the species in the phase.
* @param id ID of the phase. If nonnull, a check is done
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
void MolalityVPSSTP::initThermoXML(XML_Node& phaseNode, string id) {
initLengths();
/*
* The solvent defaults to species 0
*/
setSolvent(0);
VPStandardStateTP::initThermoXML(phaseNode, id);
}
}

36
Cantera/src/thermo/MolalityVPSSTP.h
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@ -119,6 +119,12 @@ namespace Cantera {
*/
doublereal moleFSolventMin() const;
/**
* Calculates the molality of all species and
* stores the result internally.
*/
void calcMolalities() const;
/**
* getMolalities()
* This function will return the molalities of the
@ -131,7 +137,7 @@ namespace Cantera {
void setMolalities(const doublereal * const molal);
void setMolalitiesByName(compositionMap& xMap);
void setMolalitiesByName(const string &);
void updateMolalities() const;
/**
* @}
* @name Mechanical Properties
@ -415,6 +421,34 @@ namespace Cantera {
* @see importCTML.cpp
*/
virtual void initThermo();
/**
* Import and initialize a ThermoPhase object
*
* @param phaseNode This object must be the phase node of a
* complete XML tree
* description of the phase, including all of the
* species data. In other words while "phase" must
* point to an XML phase object, it must have
* sibling nodes "speciesData" that describe
* the species in the phase.
* @param id ID of the phase. If nonnull, a check is done
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
void initThermoXML(XML_Node& phaseNode, string id);
/**
* Set the temperature (K), pressure (Pa), and molalities
* (gmol kg-1) of the solutes
*/
void setState_TPM(doublereal t, doublereal p,
const doublereal * const molalities);
private:
void initLengths();
protected:

44
Cantera/src/thermo/VPStandardStateTP.cpp
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@ -263,15 +263,45 @@ namespace Cantera {
* added.
*/
void VPStandardStateTP::initThermo() {
ThermoPhase::initThermo();
m_kk = nSpecies();
int leng = m_kk;
m_h0_RT.resize(leng);
m_g0_RT.resize(leng);
m_cp0_R.resize(leng);
m_s0_R.resize(leng);
initLengths();
ThermoPhase::initThermo();
}
/**
* Initialize the internal lengths.
* (this is not a virtual function)
*/
void VPStandardStateTP::initLengths() {
m_kk = nSpecies();
int leng = m_kk;
m_h0_RT.resize(leng);
m_g0_RT.resize(leng);
m_cp0_R.resize(leng);
m_s0_R.resize(leng);
}
/**
* Import and initialize a ThermoPhase object
*
* @param phaseNode This object must be the phase node of a
* complete XML tree
* description of the phase, including all of the
* species data. In other words while "phase" must
* point to an XML phase object, it must have
* sibling nodes "speciesData" that describe
* the species in the phase.
* @param id ID of the phase. If nonnull, a check is done
* to see if phaseNode is pointing to the phase
* with the correct id.
*
* This routine initializes the lengths in the current object and
* then calls the parent routine.
*/
void VPStandardStateTP::initThermoXML(XML_Node& phaseNode, string id) {
VPStandardStateTP::initLengths();
ThermoPhase::initThermoXML(phaseNode, id);
}
/**
* void _updateRefStateThermo() (private, const)
*

21
Cantera/src/thermo/VPStandardStateTP.h
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@ -380,7 +380,26 @@ namespace Cantera {
* @see importCTML.cpp
*/
virtual void initThermo();
/**
* Import and initialize a ThermoPhase object
*
* @param phaseNode This object must be the phase node of a
* complete XML tree
* description of the phase, including all of the
* species data. In other words while "phase" must
* point to an XML phase object, it must have
* sibling nodes "speciesData" that describe
* the species in the phase.
* @param id ID of the phase. If nonnull, a check is done
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
void initThermoXML(XML_Node& phaseNode, string id);
private:
void initLengths();
protected:
/*
* The last temperature at which the reference thermodynamic