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Fixed a bug in the calculation of reference state values, for

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thermophase objects that derive from VPStandardStateTP
This commit is contained in:
Harry Moffat 2007-05-11 17:34:44 +00:00
parent 77bb1baa7e
commit aa7bf0421b
7 changed files with 368 additions and 20 deletions
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122
Cantera/src/thermo/DebyeHuckel.cpp
View file

@ -49,6 +49,8 @@ namespace Cantera {
m_densWaterSS(1000.),
m_waterProps(0)
{
m_useTmpRefStateStorage = true;
m_useTmpStandardStateStorage = false;
m_npActCoeff.resize(3);
m_npActCoeff[0] = 0.1127;
m_npActCoeff[1] = -0.01049;
@ -78,11 +80,13 @@ namespace Cantera {
m_densWaterSS(1000.),
m_waterProps(0)
{
m_useTmpRefStateStorage = true;
m_useTmpStandardStateStorage = false;
m_npActCoeff.resize(3);
m_npActCoeff[0] = 0.1127;
m_npActCoeff[1] = -0.01049;
m_npActCoeff[2] = 1.545E-3;
constructPhaseFile(inputFile, id);
constructPhaseFile(inputFile, id);
}
DebyeHuckel::DebyeHuckel(XML_Node& phaseRoot, std::string id) :
@ -100,11 +104,13 @@ namespace Cantera {
m_densWaterSS(1000.),
m_waterProps(0)
{
m_useTmpRefStateStorage = true;
m_useTmpStandardStateStorage = false;
m_npActCoeff.resize(3);
m_npActCoeff[0] = 0.1127;
m_npActCoeff[1] = -0.01049;
m_npActCoeff[2] = 1.545E-3;
constructPhaseXML(phaseRoot, id);
constructPhaseXML(phaseRoot, id);
}
/*
@ -1013,6 +1019,113 @@ namespace Cantera {
vol[0] = molecularWeight(0)/dd;
}
}
void DebyeHuckel::getGibbs_RT_ref(doublereal *grt) const {
/*
* Call the function that makes sure the local copy of
* the species reference thermo functions are up to date
* for the current temperature.
*/
_updateRefStateThermo();
/*
* Copy the gibbs function into return vector.
*/
copy(m_g0_RT.begin(), m_g0_RT.end(), grt);
if (m_waterSS) {
double pnow = m_Pcurrent;
double tnow = temperature();
m_waterSS->setTempPressure(tnow, m_p0);
double mu0 = m_waterSS->gibbs_mole();
m_waterSS->setTempPressure(tnow, pnow);
double rt = _RT();
grt[0] = mu0 / rt;
}
}
void DebyeHuckel::getEnthalpy_RT_ref(doublereal *hrt) const {
/*
* Call the function that makes sure the local copy of
* the species reference thermo functions are up to date
* for the current temperature.
*/
_updateRefStateThermo();
/*
* Copy the gibbs function into return vector.
*/
copy(m_h0_RT.begin(), m_h0_RT.end(), hrt);
if (m_waterSS) {
double pnow = m_Pcurrent;
double tnow = temperature();
m_waterSS->setTempPressure(tnow, m_p0);
double h0 = m_waterSS->enthalpy_mole();
m_waterSS->setTempPressure(tnow, pnow);
double rt = _RT();
hrt[0] = h0 / rt;
}
}
void DebyeHuckel::getEntropy_R_ref(doublereal *sr) const {
/*
* Call the function that makes sure the local copy of
* the species reference thermo functions are up to date
* for the current temperature.
*/
_updateRefStateThermo();
/*
* Copy the gibbs function into return vector.
*/
copy(m_s0_R.begin(), m_s0_R.end(), sr);
if (m_waterSS) {
double pnow = m_Pcurrent;
double tnow = temperature();
m_waterSS->setTempPressure(tnow, m_p0);
double s0 = m_waterSS->entropy_mole();
m_waterSS->setTempPressure(tnow, pnow);
sr[0] = s0 / GasConstant;
}
}
void DebyeHuckel::getCp_R_ref(doublereal *cpr) const {
/*
* Call the function that makes sure the local copy of
* the species reference thermo functions are up to date
* for the current temperature.
*/
_updateRefStateThermo();
copy(m_cp0_R.begin(), m_cp0_R.end(), cpr);
if (m_waterSS) {
double pnow = m_Pcurrent;
double tnow = temperature();
m_waterSS->setTempPressure(tnow, m_p0);
double cp0 = m_waterSS->cp_mole();
m_waterSS->setTempPressure(tnow, pnow);
cpr[0] = cp0 / GasConstant;
}
}
/*
* Get the molar volumes of each species in their reference
* states at the current
* <I>T</I> and <I>P</I> of the solution.
* units = m^3 / kmol
*/
void DebyeHuckel::getStandardVolumes_ref(doublereal *vol) const {
double psave = m_Pcurrent;
_updateStandardStateThermo(m_p0);
copy(m_speciesSize.begin(),
m_speciesSize.end(), vol);
if (m_waterSS) {
double dd = m_waterSS->density();
vol[0] = molecularWeight(0)/dd;
}
_updateStandardStateThermo(psave);
}
/*
* ------ Thermodynamic Values for the Species Reference States ---
@ -1703,6 +1816,11 @@ namespace Cantera {
}
}
if (m_waterSS) {
m_useTmpRefStateStorage = false;
}
/*
* Lastly set the state
*/

50
Cantera/src/thermo/DebyeHuckel.h
View file

@ -1209,6 +1209,56 @@ namespace Cantera {
*/
virtual void getStandardVolumes(doublereal *vol) const;
//! Returns the vector of nondimensional
//! Gibbs Free Energies of the reference state at the current temperature
//! of the solution and the reference pressure for the species.
/*!
* @param grt Output vector containing the nondimensional reference state
* Gibbs Free energies. Length: m_kk.
*/
virtual void getGibbs_RT_ref(doublereal *grt) const;
//! Returns the vector of nondimensional
//! enthalpies of the reference state at the current temperature
//! of the solution and the reference pressure for the species.
/*!
* @param hrt Output vector containing the nondimensional reference state enthalpies
* Length: m_kk.
*/
virtual void getEnthalpy_RT_ref(doublereal *hrt) const;
/*!
* Returns the vector of nondimensional
* entropies of the reference state at the current temperature
* of the solution and the reference pressure for each species.
*
* @param er Output vector containing the nondimensional reference state
* entropies. Length: m_kk.
*/
virtual void getEntropy_R_ref(doublereal *er) const;
/*!
* Returns the vector of nondimensional
* constant pressure heat capacities of the reference state
* at the current temperature of the solution
* and reference pressure for each species.
*
* @param cprt Output vector of nondimensional reference state
* heat capacities at constant pressure for the species.
* Length: m_kk
*/
virtual void getCp_R_ref(doublereal *cprt) const;
//! Get the molar volumes of the species reference states at the current
//! <I>T</I> and <I>P_ref</I> of the solution.
/*!
* units = m^3 / kmol
*
* @param vol Output vector containing the standard state volumes.
* Length: m_kk.
*/
virtual void getStandardVolumes_ref(doublereal *vol) const;
protected:
//! Updates the standard state thermodynamic functions at the current T and P of the solution.

133
Cantera/src/thermo/HMWSoln.cpp
View file

@ -1132,7 +1132,7 @@ namespace Cantera {
getStandardChemPotentials(gpure);
}
/**
/*
*
* getEnthalpy_RT() (virtual, const)
*
@ -1149,8 +1149,19 @@ namespace Cantera {
*/
void HMWSoln::
getEnthalpy_RT(doublereal* hrt) const {
/*
* Call the function that makes sure the local copy of
* the species reference thermo functions are up to date
* for the current temperature.
*/
_updateStandardStateThermo();
getEnthalpy_RT_ref(hrt);
/*
* Copy the gibbs function into return vector.
*/
copy(m_h0_RT.begin(), m_h0_RT.end(), hrt);
// We don't call the reference state functions, because there may
// not be a solution at 1 atm for the water equation.
// getEnthalpy_RT_ref(hrt);
doublereal pref;
doublereal delta_p;
double RT = _RT();
@ -1163,7 +1174,7 @@ namespace Cantera {
hrt[0] /= RT;
}
/**
/*
* getEntropy_R() (virtual, const)
*
* Get the nondimensional Entropies for the species
@ -1180,7 +1191,13 @@ namespace Cantera {
void HMWSoln::
getEntropy_R(doublereal* sr) const {
_updateStandardStateThermo();
getEntropy_R_ref(sr);
/*
* Copy the gibbs function into return vector.
*/
copy(m_s0_R.begin(), m_s0_R.end(), sr);
// We don't call the reference state functions, because there may
// not be a solution at 1 atm for the water equation.
//getEntropy_R_ref(sr);
sr[0] = m_waterSS->entropy_mole();
sr[0] /= GasConstant;
}
@ -1202,7 +1219,8 @@ namespace Cantera {
*/
void HMWSoln::getCp_R(doublereal* cpr) const {
_updateStandardStateThermo();
getCp_R_ref(cpr);
copy(m_cp0_R.begin(), m_cp0_R.end(), cpr);
//getCp_R_ref(cpr);
cpr[0] = m_waterSS->cp_mole();
cpr[0] /= GasConstant;
}
@ -1222,8 +1240,110 @@ namespace Cantera {
vol[0] = molecularWeight(0)/dd;
}
void HMWSoln::getGibbs_RT_ref(doublereal *grt) const {
/*
* Call the function that makes sure the local copy of
* the species reference thermo functions are up to date
* for the current temperature.
*/
_updateRefStateThermo();
/*
* Copy the gibbs function into return vector.
*/
copy(m_g0_RT.begin(), m_g0_RT.end(), grt);
double pnow = m_Pcurrent;
double tnow = temperature();
m_waterSS->setTempPressure(tnow, m_p0);
double mu0 = m_waterSS->gibbs_mole();
m_waterSS->setTempPressure(tnow, pnow);
double rt = _RT();
grt[0] = mu0 / rt;
}
void HMWSoln::getEnthalpy_RT_ref(doublereal *hrt) const {
/*
* Call the function that makes sure the local copy of
* the species reference thermo functions are up to date
* for the current temperature.
*/
_updateRefStateThermo();
/*
* Copy the gibbs function into return vector.
*/
copy(m_h0_RT.begin(), m_h0_RT.end(), hrt);
double pnow = m_Pcurrent;
double tnow = temperature();
m_waterSS->setTempPressure(tnow, m_p0);
double h0 = m_waterSS->enthalpy_mole();
m_waterSS->setTempPressure(tnow, pnow);
double rt = _RT();
hrt[0] = h0 / rt;
}
void HMWSoln::getEntropy_R_ref(doublereal *sr) const {
/*
* Call the function that makes sure the local copy of
* the species reference thermo functions are up to date
* for the current temperature.
*/
_updateRefStateThermo();
/*
* Copy the gibbs function into return vector.
*/
copy(m_s0_R.begin(), m_s0_R.end(), sr);
double pnow = m_Pcurrent;
double tnow = temperature();
m_waterSS->setTempPressure(tnow, m_p0);
double s0 = m_waterSS->entropy_mole();
m_waterSS->setTempPressure(tnow, pnow);
sr[0] = s0 / GasConstant;
}
void HMWSoln::getCp_R_ref(doublereal *cpr) const {
/*
* Call the function that makes sure the local copy of
* the species reference thermo functions are up to date
* for the current temperature.
*/
_updateRefStateThermo();
copy(m_cp0_R.begin(), m_cp0_R.end(), cpr);
double pnow = m_Pcurrent;
double tnow = temperature();
m_waterSS->setTempPressure(tnow, m_p0);
double cp0 = m_waterSS->cp_mole();
m_waterSS->setTempPressure(tnow, pnow);
cpr[0] = cp0 / GasConstant;
}
/*
* Updates the standard state thermodynamic functions at the current T and P of the solution.
* Get the molar volumes of each species in their reference
* states at the current
* <I>T</I> and <I>P</I> of the solution.
* units = m^3 / kmol
*/
void HMWSoln::getStandardVolumes_ref(doublereal *vol) const {
double psave = m_Pcurrent;
_updateStandardStateThermo(m_p0);
copy(m_speciesSize.begin(),
m_speciesSize.end(), vol);
if (m_waterSS) {
double dd = m_waterSS->density();
vol[0] = molecularWeight(0)/dd;
}
_updateStandardStateThermo(psave);
}
/*
* Updates the standard state thermodynamic functions at the current T and
* P of the solution.
*
* @internal
*
@ -3527,7 +3647,6 @@ namespace Cantera {
std::exit(-1);
}
double d2_wateract_dT2;
std::string sni, snj, snk;
const double *molality = DATA_PTR(m_molalities);

50
Cantera/src/thermo/HMWSoln.h
View file

@ -621,6 +621,56 @@ namespace Cantera {
*/
virtual void getStandardVolumes(doublereal *vol) const;
//! Returns the vector of nondimensional
//! Gibbs Free Energies of the reference state at the current temperature
//! of the solution and the reference pressure for the species.
/*!
* @param grt Output vector containing the nondimensional reference state
* Gibbs Free energies. Length: m_kk.
*/
virtual void getGibbs_RT_ref(doublereal *grt) const;
//! Returns the vector of nondimensional
//! enthalpies of the reference state at the current temperature
//! of the solution and the reference pressure for the species.
/*!
* @param hrt Output vector containing the nondimensional reference state enthalpies
* Length: m_kk.
*/
virtual void getEnthalpy_RT_ref(doublereal *hrt) const;
/*!
* Returns the vector of nondimensional
* entropies of the reference state at the current temperature
* of the solution and the reference pressure for each species.
*
* @param er Output vector containing the nondimensional reference state
* entropies. Length: m_kk.
*/
virtual void getEntropy_R_ref(doublereal *er) const;
/*!
* Returns the vector of nondimensional
* constant pressure heat capacities of the reference state
* at the current temperature of the solution
* and reference pressure for each species.
*
* @param cprt Output vector of nondimensional reference state
* heat capacities at constant pressure for the species.
* Length: m_kk
*/
virtual void getCp_R_ref(doublereal *cprt) const;
//! Get the molar volumes of the species reference states at the current
//! <I>T</I> and <I>P_ref</I> of the solution.
/*!
* units = m^3 / kmol
*
* @param vol Output vector containing the standard state volumes.
* Length: m_kk.
*/
virtual void getStandardVolumes_ref(doublereal *vol) const;
protected:
//! Updates the standard state thermodynamic functions at the current T and P of the solution.

9
Cantera/src/thermo/IdealMolalSoln.cpp
View file

@ -38,6 +38,7 @@ namespace Cantera {
MolalityVPSSTP(),
m_formGC(2)
{
m_useTmpRefStateStorage = true;
}
/**
@ -77,14 +78,18 @@ namespace Cantera {
}
IdealMolalSoln::IdealMolalSoln(std::string inputFile, std::string id) :
MolalityVPSSTP()
MolalityVPSSTP(),
m_formGC(2)
{
m_useTmpRefStateStorage = true;
constructPhaseFile(inputFile, id);
}
IdealMolalSoln::IdealMolalSoln(XML_Node& root, std::string id) :
MolalityVPSSTP()
MolalityVPSSTP(),
m_formGC(2)
{
m_useTmpRefStateStorage = true;
constructPhaseXML(root, id);
}

22
Cantera/src/thermo/VPStandardStateTP.cpp
View file

@ -38,7 +38,7 @@ namespace Cantera {
m_tlast_ref(-1.0),
m_plast(-1.0),
m_p0(OneAtm),
m_useTmpRefStateStorage(true),
m_useTmpRefStateStorage(false),
m_useTmpStandardStateStorage(false)
{
}
@ -59,7 +59,7 @@ namespace Cantera {
m_tlast_ref(-1.0),
m_plast(-1.0),
m_p0(OneAtm),
m_useTmpRefStateStorage(true),
m_useTmpRefStateStorage(false),
m_useTmpStandardStateStorage(false)
{
*this = b;
@ -390,12 +390,18 @@ namespace Cantera {
void VPStandardStateTP::initLengths() {
m_kk = nSpecies();
int leng = m_kk;
if (m_useTmpRefStateStorage){
m_h0_RT.resize(leng);
m_g0_RT.resize(leng);
m_cp0_R.resize(leng);
m_s0_R.resize(leng);
}
/*
* malloc the storage for this even if
* m_useTmpRefStateStorage is set to false.
* So many functions need that temporary storage anyway.
* However, that variable is still used to see if the
* storage is used to supply the complete picture.
*/
m_h0_RT.resize(leng);
m_g0_RT.resize(leng);
m_cp0_R.resize(leng);
m_s0_R.resize(leng);
if (m_useTmpStandardStateStorage) {
m_hss_RT.resize(leng);
m_gss_RT.resize(leng);

2
Cantera/src/thermo/VPStandardStateTP.h
View file

@ -510,7 +510,7 @@ namespace Cantera {
/*!
* boolean indicating whether temporary reference state storage is used
* -> default is true
* -> default is false
*/
bool m_useTmpRefStateStorage;