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Another iteration on trying to unify the water treatment between

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the 2 objects.
This commit is contained in:
Harry Moffat 2006-07-13 20:05:11 +00:00
parent 5841172759
commit 19cd590ac2
5 changed files with 189 additions and 30 deletions
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134
Cantera/src/thermo/DebyeHuckel.cpp
View file

@ -430,6 +430,18 @@ namespace Cantera {
}
}
/**
* Overwritten setTemperature(double) from State.h. This
* function sets the temperature, and makes sure that
* the value propagates to underlying objects.
*/
void DebyeHuckel::setTemperature(double temp) {
if (m_waterSS) {
m_waterSS->setTemperature(temp);
}
State::setTemperature(temp);
}
//
// ------- Activities and Activity Concentrations
@ -890,14 +902,7 @@ namespace Cantera {
* species <I>k<\I> at the reference pressure, \f$P_{ref}\f$.
*/
void DebyeHuckel::getPureGibbs(doublereal* gpure) const {
getGibbs_ref(gpure);
doublereal pref;
doublereal delta_p;
for (int k = 0; k < m_kk; k++) {
pref = m_spthermo->refPressure(k);
delta_p = m_Pcurrent - pref;
gpure[k] += delta_p * m_speciesSize[k];
}
getStandardChemPotentials(gpure);
}
/**
@ -926,6 +931,10 @@ namespace Cantera {
delta_p = m_Pcurrent - pref;
hrt[k] += delta_p/ RT * m_speciesSize[k];
}
if (m_waterSS) {
hrt[0] = m_waterSS->enthalpy_mole();
hrt[0] /= RT;
}
}
/**
@ -945,6 +954,10 @@ namespace Cantera {
void DebyeHuckel::
getEntropy_R(doublereal* sr) const {
getEntropy_R_ref(sr);
if (m_waterSS) {
sr[0] = m_waterSS->entropy_mole();
sr[0] /= GasConstant;
}
}
/**
@ -963,7 +976,11 @@ namespace Cantera {
* constant pressure heat capacity for species k.
*/
void DebyeHuckel::getCp_R(doublereal* cpr) const {
getCp_R_ref(cpr);
getCp_R_ref(cpr);
if (m_waterSS) {
cpr[0] = m_waterSS->cp_mole();
cpr[0] /= GasConstant;
}
}
/**
@ -975,6 +992,10 @@ namespace Cantera {
void DebyeHuckel::getStandardVolumes(doublereal *vol) const {
copy(m_speciesSize.begin(),
m_speciesSize.end(), vol);
if (m_waterSS) {
double dd = m_waterSS->density();
vol[0] = molecularWeight(0)/dd;
}
}
@ -1276,9 +1297,11 @@ namespace Cantera {
"Solvent " + solventName +
" should be first species");
}
/*
* Now go get the molar volumes
* Now go get the specification of the standard states for
* species in the solution. This includes the molar volumes
* data blocks for incompressible species.
*/
XML_Node& speciesList = phaseNode.child("speciesArray");
XML_Node* speciesDB =
@ -1288,12 +1311,69 @@ namespace Cantera {
for (k = 0; k < m_kk; k++) {
XML_Node* s = speciesDB->findByAttr("name", sss[k]);
if (!s) {
throw CanteraError("DebyeHuckel::initThermoXML",
"Species Data Base " + sss[k] + " not found");
}
XML_Node *ss = s->findByName("standardState");
m_speciesSize[k] = getFloat(*ss, "molarVolume", "-");
if (!ss) {
throw CanteraError("DebyeHuckel::initThermoXML",
"Species " + sss[k] +
" standardState XML block not found");
}
string modelStringa = ss->attrib("model");
if (modelStringa == "") {
throw CanteraError("DebyeHuckel::initThermoXML",
"Species " + sss[k] +
" standardState XML block model attribute not found");
}
string modelString = lowercase(modelStringa);
if (k == 0) {
if (modelString == "wateriapws" || modelString == "real_water" ||
modelString == "waterpdss") {
/*
* Initialize the water standard state model
*/
if (m_waterSS) delete m_waterSS;
m_waterSS = new WaterPDSS(this, 0);
/*
* Fill in the molar volume of water (m3/kmol)
* at standard conditions to fill in the m_speciesSize entry
* with something reasonable.
*/
m_waterSS->setState_TP(300., OneAtm);
double dens = m_waterSS->density();
double mw = m_waterSS->molecularWeight();
m_speciesSize[0] = mw / dens;
#ifdef DEBUG_HKM_NOT
cout << "species " << sss[k] << " has volume " <<
m_speciesSize[k] << endl;
cout << "Solvent species " << sss[k] << " has volume " <<
m_speciesSize[k] << endl;
#endif
} else if (modelString == "constant_incompressible") {
m_speciesSize[k] = getFloat(*ss, "molarVolume", "-");
#ifdef DEBUG_HKM_NOT
cout << "species " << sss[k] << " has volume " <<
m_speciesSize[k] << endl;
#endif
} else {
throw CanteraError("DebyeHuckel::initThermoXML",
"Solvent SS Model \"" + modelStringa +
"\" is not known");
}
} else {
if (modelString != "constant_incompressible") {
throw CanteraError("DebyeHuckel::initThermoXML",
"Solute SS Model \"" + modelStringa +
"\" is not known");
}
m_speciesSize[k] = getFloat(*ss, "molarVolume", "-");
#ifdef DEBUG_HKM_NOT
cout << "species " << sss[k] << " has volume " <<
m_speciesSize[k] << endl;
#endif
}
}
/*
@ -1308,10 +1388,32 @@ namespace Cantera {
* Look for parameters for A_Debye
*/
if (acNode.hasChild("A_Debye")) {
m_A_Debye = getFloat(acNode, "A_Debye");
XML_Node *ss = acNode.findByName("A_Debye");
string modelStringa = ss->attrib("model");
string modelString = lowercase(modelStringa);
if (modelString != "") {
if (modelString == "water") {
m_form_A_Debye = A_DEBYE_WATER;
} else {
throw CanteraError("DebyeHuckel::initThermoXML",
"A_Debye Model \"" + modelStringa +
"\" is not known");
}
} else {
m_A_Debye = getFloat(acNode, "A_Debye");
#ifdef DEBUG_HKM_NOT
cout << "A_Debye = " << m_A_Debye << endl;
cout << "A_Debye = " << m_A_Debye << endl;
#endif
}
}
/*
* Initialize the water property calculator. It will share
* the internal eos water calculator.
*/
if (m_form_A_Debye == A_DEBYE_WATER) {
if (m_waterProps) delete m_waterProps;
m_waterProps = new WaterProps(m_waterSS);
}
/*

7
Cantera/src/thermo/DebyeHuckel.h
View file

@ -272,6 +272,13 @@ namespace Cantera {
*/
virtual void setMolarDensity(doublereal conc);
/**
* Overwritten setTemperature(double) from State.h. This
* function sets the temperature, and makes sure that
* the value propagates to underlying objects.
*/
virtual void setTemperature(doublereal temp);
/**
* The isothermal compressibility. Units: 1/Pa.
* The isothermal compressibility is defined as

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

@ -1300,7 +1300,6 @@ namespace Cantera {
}
return vol;
}
/**
* A_Debye_TP() (virtual)
@ -1668,8 +1667,6 @@ namespace Cantera {
counterIJ_setup();
}
/**
* Calcuate the natural log of the molality-based
* activity coefficients.

65
Cantera/src/thermo/HMWSoln_input.cpp
View file

@ -842,7 +842,9 @@ namespace Cantera {
}
/*
* Now go get the molar volumes
* Now go get the specification of the standard states for
* species in the solution. This includes the molar volumes
* data blocks for incompressible species.
*/
XML_Node& speciesList = phaseNode.child("speciesArray");
XML_Node* speciesDB =
@ -852,20 +854,63 @@ namespace Cantera {
for (k = 0; k < m_kk; k++) {
XML_Node* s = speciesDB->findByAttr("name", sss[k]);
if (!s) {
throw CanteraError("HMWSoln::initThermoXML",
"Species Data Base " + sss[k] + " not found");
}
XML_Node *ss = s->findByName("standardState");
m_speciesSize[k] = getFloat(*ss, "molarVolume", "-");
if (!ss) {
throw CanteraError("HMWSoln::initThermoXML",
"Species " + sss[k] +
" standardState XML block not found");
}
string modelStringa = ss->attrib("model");
if (modelStringa == "") {
throw CanteraError("HMWSoln::initThermoXML",
"Species " + sss[k] +
" standardState XML block model attribute not found");
}
string modelString = lowercase(modelStringa);
if (k == 0) {
if (modelString == "wateriapws" || modelString == "real_water" ||
modelString == "waterpdss") {
/*
* Initialize the water standard state model
*/
if (m_waterSS) delete m_waterSS;
m_waterSS = new WaterPDSS(this, 0);
/*
* Fill in the molar volume of water (m3/kmol)
* at standard conditions to fill in the m_speciesSize entry
* with something reasonable.
*/
m_waterSS->setState_TP(300., OneAtm);
double dens = m_waterSS->density();
double mw = m_waterSS->molecularWeight();
m_speciesSize[0] = mw / dens;
#ifdef DEBUG_HKM_NOT
cout << "species " << sss[k] << " has volume " <<
m_speciesSize[k] << endl;
cout << "Solvent species " << sss[k] << " has volume " <<
m_speciesSize[k] << endl;
#endif
} else {
throw CanteraError("HMWSoln::initThermoXML",
"Solvent SS Model \"" + modelStringa +
"\" is not allowed");
}
} else {
if (modelString != "constant_incompressible") {
throw CanteraError("HMWSoln::initThermoXML",
"Solute SS Model \"" + modelStringa +
"\" is not known");
}
m_speciesSize[k] = getFloat(*ss, "molarVolume", "-");
#ifdef DEBUG_HKM_NOT
cout << "species " << sss[k] << " has volume " <<
m_speciesSize[k] << endl;
#endif
}
}
/*
* Initialize the water standard state model
*/
if (m_waterSS) delete m_waterSS;
m_waterSS = new WaterPDSS(this, 0);
/*
* Initialize the water property calculator. It will share
* the internal eos water calculator.

10
Cantera/src/xml.h
View file

@ -100,10 +100,18 @@ namespace Cantera {
return attrib(attr);
}
/**
* This function searches the attibutes vector for the parameter
* string attribute. If a match is found, the attribute value
* is returned as a string. If no match is found, the empty string
* is returned.
*
* @param(attr) String containing the attribute to be searched for.
*/
string attrib(string attr) const {
map<string,string>::const_iterator i = m_attribs.find(attr);
if (i != m_attribs.end()) return i->second;
else return "";
return "";
}
map<string,string>& attribs() { return m_attribs; }