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Updated the Psi polynomial to take the normal temperature dependence.

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This commit is contained in:
Harry Moffat 2008-12-06 20:25:01 +00:00
parent db33fb8145
commit cd462115c0
3 changed files with 187 additions and 22 deletions
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38
Cantera/src/thermo/HMWSoln.cpp
View file

@ -277,6 +277,7 @@ namespace Cantera {
m_Psi_ijk_L = b.m_Psi_ijk_L;
m_Psi_ijk_LL = b.m_Psi_ijk_LL;
m_Psi_ijk_P = b.m_Psi_ijk_P;
m_Psi_ijk_coeff = b.m_Psi_ijk_coeff;
m_Lambda_ij = b.m_Lambda_ij;
m_Lambda_ij_L = b.m_Lambda_ij_L;
m_Lambda_ij_LL = b.m_Lambda_ij_LL;
@ -1589,10 +1590,12 @@ namespace Cantera {
m_Theta_ij_P.resize(maxCounterIJlen, 0.0);
m_Theta_ij_coeff.resize(TCoeffLength, maxCounterIJlen, 0.0);
int n = m_kk*m_kk*m_kk;
m_Psi_ijk.resize(m_kk*m_kk*m_kk, 0.0);
m_Psi_ijk_L.resize(m_kk*m_kk*m_kk, 0.0);
m_Psi_ijk_LL.resize(m_kk*m_kk*m_kk, 0.0);
m_Psi_ijk_P.resize(m_kk*m_kk*m_kk, 0.0);
m_Psi_ijk_coeff.resize(TCoeffLength, n, 0.0);
m_Lambda_ij.resize(leng, leng, 0.0);
m_Lambda_ij_L.resize(leng, leng, 0.0);
@ -2033,6 +2036,41 @@ namespace Cantera {
}
}
for (i = 0; i < m_kk; i++) {
for (j = 0; j < m_kk; j++) {
for (int k = 0; k < m_kk; k++) {
n = i * m_kk *m_kk + j * m_kk + k ;
const double *Psi_coeff = m_Psi_ijk_coeff.ptrColumn(n);
switch (m_formPitzerTemp) {
case PITZER_TEMP_CONSTANT:
m_Psi_ijk[n] = Psi_coeff[n];
break;
case PITZER_TEMP_LINEAR:
m_Psi_ijk[n] = Psi_coeff[0] + Psi_coeff[1]*tlin;
m_Psi_ijk_L[n] = Psi_coeff[1];
m_Psi_ijk_LL[n] = 0.0;
case PITZER_TEMP_COMPLEX1:
m_Psi_ijk[n] = Psi_coeff[0]
+ Psi_coeff[1]*tlin
+ Psi_coeff[2]*tquad
+ Psi_coeff[3]*tinv
+ Psi_coeff[4]*tln;
m_Psi_ijk_L[n] = Psi_coeff[1]
+ Psi_coeff[2]*2.0*T
- Psi_coeff[3]/(T*T)
+ Psi_coeff[4]/T;
m_Psi_ijk_LL[n] =
Psi_coeff[2]*2.0
+ 2.0*Psi_coeff[3]/(T*T*T)
- Psi_coeff[4]/(T*T);
}
}
}
}
}
/*

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

@ -2644,25 +2644,42 @@ namespace Cantera {
* The first two coordinates are symmetric wrt cations,
* and the last two coordinates are symmetric wrt anions.
*/
vector_fp m_Psi_ijk;
mutable vector_fp m_Psi_ijk;
//! Derivitive of Psi_ijk[n] wrt T
/*!
* see m_Psi_ijk for reference on the indexing into this variable.
*/
vector_fp m_Psi_ijk_L;
mutable vector_fp m_Psi_ijk_L;
//! Derivitive of Psi_ijk[n] wrt TT
/*!
* see m_Psi_ijk for reference on the indexing into this variable.
*/
vector_fp m_Psi_ijk_LL;
mutable vector_fp m_Psi_ijk_LL;
//! Derivitive of Psi_ijk[n] wrt P
/*!
* see m_Psi_ijk for reference on the indexing into this variable.
*/
vector_fp m_Psi_ijk_P;
mutable vector_fp m_Psi_ijk_P;
//! Array of coefficients for Psi_ijk[n] in the Pitzer/HMW formulation.
/*!
* Psi_ijk[n] is the value of the psi coefficient for the
* ijk interaction where
*
* n = k + j * m_kk + i * m_kk * m_kk;
*
* It is potentially nonzero everywhere.
* The first two coordinates are symmetric wrt cations,
* and the last two coordinates are symmetric wrt anions.
*
*
* m_Psi_ijk_coeff.ptrColumn(n) is a double* containing
* the vector of coefficients for the n interaction.
*/
Array2D m_Psi_ijk_coeff;
//! Lambda coefficient for the ij interaction
/*!

146
Cantera/src/thermo/HMWSoln_input.cpp
View file

@ -452,6 +452,8 @@ namespace Cantera {
}
double *charge = DATA_PTR(m_speciesCharge);
string stemp;
vector_fp vParams;
int nParamsFound = 0;
string kName = BinSalt.attrib("cation");
if (kName == "") {
throw CanteraError("HMWSoln::readXMLPsiCommonCation", "no cation attrib");
@ -512,25 +514,76 @@ namespace Cantera {
}
}
if (nodeName == "psi") {
stemp = xmlChild.value();
double param = atofCheck(stemp.c_str());
getFloatArray(xmlChild, vParams, false, "", "Psi");
nParamsFound = vParams.size();
n = iSpecies * m_kk *m_kk + jSpecies * m_kk + kSpecies ;
m_Psi_ijk[n] = param;
if (m_formPitzerTemp == PITZER_TEMP_CONSTANT) {
if (nParamsFound != 1) {
throw CanteraError("HMWSoln::readXMLPsiCommonCation::Psi for "
+ kName + "::" + iName + "::" + jName,
"wrong number of params found");
}
m_Psi_ijk_coeff(0,n) = vParams[0];
m_Psi_ijk[n] = vParams[0];
} else if (m_formPitzerTemp == PITZER_TEMP_LINEAR) {
if (nParamsFound != 2) {
throw CanteraError("HMWSoln::readXMLPsiCation::Psi for "
+ kName + "::" + iName + "::" + jName,
"wrong number of params found");
}
m_Psi_ijk_coeff(0,n) = vParams[0];
m_Psi_ijk_coeff(1,n) = vParams[1];
m_Psi_ijk[n] = vParams[0];
} else if (m_formPitzerTemp == PITZER_TEMP_COMPLEX1) {
if (nParamsFound == 1) {
vParams.resize(5, 0.0);
nParamsFound = 5;
} else if (nParamsFound != 5) {
throw CanteraError("HMWSoln::readXMLPsiCation::Psi for "
+ kName + "::" + iName + "::" + jName,
"wrong number of params found");
}
for (i = 0; i < nParamsFound; i++) {
m_Psi_ijk_coeff(i, n) = vParams[i];
}
m_Psi_ijk[n] = vParams[0];
}
// fill in the duplicate entries
n = iSpecies * m_kk *m_kk + kSpecies * m_kk + jSpecies ;
m_Psi_ijk[n] = param;
for (i = 0; i < nParamsFound; i++) {
m_Psi_ijk_coeff(i, n) = vParams[i];
}
m_Psi_ijk[n] = vParams[0];
n = jSpecies * m_kk *m_kk + iSpecies * m_kk + kSpecies ;
m_Psi_ijk[n] = param;
for (i = 0; i < nParamsFound; i++) {
m_Psi_ijk_coeff(i, n) = vParams[i];
}
m_Psi_ijk[n] = vParams[0];
n = jSpecies * m_kk *m_kk + kSpecies * m_kk + iSpecies ;
m_Psi_ijk[n] = param;
for (i = 0; i < nParamsFound; i++) {
m_Psi_ijk_coeff(i, n) = vParams[i];
}
m_Psi_ijk[n] = vParams[0];
n = kSpecies * m_kk *m_kk + jSpecies * m_kk + iSpecies ;
m_Psi_ijk[n] = param;
for (i = 0; i < nParamsFound; i++) {
m_Psi_ijk_coeff(i, n) = vParams[i];
}
m_Psi_ijk[n] = vParams[0];
n = kSpecies * m_kk *m_kk + iSpecies * m_kk + jSpecies ;
m_Psi_ijk[n] = param;
for (i = 0; i < nParamsFound; i++) {
m_Psi_ijk_coeff(i, n) = vParams[i];
}
m_Psi_ijk[n] = vParams[0];
}
}
}
/**
* Process an XML node called "PsiCommonAnion".
@ -545,6 +598,8 @@ namespace Cantera {
}
double *charge = DATA_PTR(m_speciesCharge);
string stemp;
vector_fp vParams;
int nParamsFound = 0;
string kName = BinSalt.attrib("anion");
if (kName == "") {
throw CanteraError("HMWSoln::readXMLPsiCommonAnion", "no anion attrib");
@ -604,20 +659,75 @@ namespace Cantera {
}
}
if (nodeName == "psi") {
stemp = xmlChild.value();
double param = atofCheck(stemp.c_str());
getFloatArray(xmlChild, vParams, false, "", "Psi");
nParamsFound = vParams.size();
n = iSpecies * m_kk *m_kk + jSpecies * m_kk + kSpecies ;
m_Psi_ijk[n] = param;
if (m_formPitzerTemp == PITZER_TEMP_CONSTANT) {
if (nParamsFound != 1) {
throw CanteraError("HMWSoln::readXMLPsiCommonAnion::Psi for "
+ kName + "::" + iName + "::" + jName,
"wrong number of params found");
}
m_Psi_ijk_coeff(0,n) = vParams[0];
m_Psi_ijk[n] = vParams[0];
} else if (m_formPitzerTemp == PITZER_TEMP_LINEAR) {
if (nParamsFound != 2) {
throw CanteraError("HMWSoln::readXMLPsiAnion::Psi for "
+ kName + "::" + iName + "::" + jName,
"wrong number of params found");
}
m_Psi_ijk_coeff(0,n) = vParams[0];
m_Psi_ijk_coeff(1,n) = vParams[1];
m_Psi_ijk[n] = vParams[0];
} else if (m_formPitzerTemp == PITZER_TEMP_COMPLEX1) {
if (nParamsFound == 1) {
vParams.resize(5, 0.0);
nParamsFound = 5;
} else if (nParamsFound != 5) {
throw CanteraError("HMWSoln::readXMLPsiAnion::Psi for "
+ kName + "::" + iName + "::" + jName,
"wrong number of params found");
}
for (i = 0; i < nParamsFound; i++) {
m_Psi_ijk_coeff(i, n) = vParams[i];
}
m_Psi_ijk[n] = vParams[0];
}
// fill in the duplicate entries
n = iSpecies * m_kk *m_kk + kSpecies * m_kk + jSpecies ;
m_Psi_ijk[n] = param;
for (i = 0; i < nParamsFound; i++) {
m_Psi_ijk_coeff(i, n) = vParams[i];
}
m_Psi_ijk[n] = vParams[0];
n = jSpecies * m_kk *m_kk + iSpecies * m_kk + kSpecies ;
m_Psi_ijk[n] = param;
for (i = 0; i < nParamsFound; i++) {
m_Psi_ijk_coeff(i, n) = vParams[i];
}
m_Psi_ijk[n] = vParams[0];
n = jSpecies * m_kk *m_kk + kSpecies * m_kk + iSpecies ;
m_Psi_ijk[n] = param;
for (i = 0; i < nParamsFound; i++) {
m_Psi_ijk_coeff(i, n) = vParams[i];
}
m_Psi_ijk[n] = vParams[0];
n = kSpecies * m_kk *m_kk + jSpecies * m_kk + iSpecies ;
m_Psi_ijk[n] = param;
for (i = 0; i < nParamsFound; i++) {
m_Psi_ijk_coeff(i, n) = vParams[i];
}
m_Psi_ijk[n] = vParams[0];
n = kSpecies * m_kk *m_kk + iSpecies * m_kk + jSpecies ;
m_Psi_ijk[n] = param;
for (i = 0; i < nParamsFound; i++) {
m_Psi_ijk_coeff(i, n) = vParams[i];
}
m_Psi_ijk[n] = vParams[0];
}
}
}