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Changed the PITZER_TEMP_COMPLEX1 parameterization to use 5 coefficients

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for beta1 and 5 coefficients for beta2. They are now the same as
beta0 and Cphi.
All xml blocks using this parameterization must be modified accordingly.
This commit is contained in:
Harry Moffat 2007-10-02 00:49:55 +00:00
parent 46324c7eea
commit 35d96f6d03
3 changed files with 81 additions and 18 deletions
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45
Cantera/src/thermo/HMWSoln.cpp
View file

@ -7,6 +7,10 @@
* Class %HMWSoln represents a concentrated liquid electrolyte phase which
* obeys the Pitzer formulation for nonideality using molality-based
* standard states.
*
* This version of the code was modified to have the binary Beta2 Pitzer
* parameter consistent with the temperature expansions used for Beta0,
* Beta1, and Cphi.(CFJC, SNL)
*/
/*
* Copywrite (2006) Sandia Corporation. Under the terms of
@ -194,6 +198,7 @@ namespace Cantera {
m_Beta2MX_ij_L = b.m_Beta2MX_ij_L;
m_Beta2MX_ij_LL = b.m_Beta2MX_ij_LL;
m_Beta2MX_ij_P = b.m_Beta2MX_ij_P;
m_Beta2MX_ij_coeff = b.m_Beta2MX_ij_coeff;
m_Alpha1MX_ij = b.m_Alpha1MX_ij;
m_CphiMX_ij = b.m_CphiMX_ij;
m_CphiMX_ij_L = b.m_CphiMX_ij_L;
@ -1780,6 +1785,7 @@ namespace Cantera {
m_Beta2MX_ij_L.resize(maxCounterIJlen, 0.0);
m_Beta2MX_ij_LL.resize(maxCounterIJlen, 0.0);
m_Beta2MX_ij_P.resize(maxCounterIJlen, 0.0);
m_Beta2MX_ij_coeff.resize(TCoeffLength, maxCounterIJlen, 0.0);
m_CphiMX_ij.resize(maxCounterIJlen, 0.0);
m_CphiMX_ij_L.resize(maxCounterIJlen, 0.0);
@ -2068,6 +2074,7 @@ namespace Cantera {
int i, j, n, counterIJ;
const double *beta0MX_coeff;
const double *beta1MX_coeff;
const double *beta2MX_coeff;
const double *CphiMX_coeff;
double T = temperature();
double Tr = m_TempPitzerRef;
@ -2093,6 +2100,7 @@ namespace Cantera {
beta0MX_coeff = m_Beta0MX_ij_coeff.ptrColumn(counterIJ);
beta1MX_coeff = m_Beta1MX_ij_coeff.ptrColumn(counterIJ);
beta2MX_coeff = m_Beta2MX_ij_coeff.ptrColumn(counterIJ);
CphiMX_coeff = m_CphiMX_ij_coeff.ptrColumn(counterIJ);
switch (m_formPitzerTemp) {
@ -2107,6 +2115,10 @@ namespace Cantera {
+ beta1MX_coeff[1]*tlin;
m_Beta1MX_ij_L[counterIJ] = beta1MX_coeff[1];
m_Beta1MX_ij_LL[counterIJ] = 0.0;
m_Beta2MX_ij[counterIJ] = beta2MX_coeff[0]
+ beta2MX_coeff[1]*tlin;
m_Beta2MX_ij_L[counterIJ] = beta2MX_coeff[1];
m_Beta2MX_ij_LL[counterIJ] = 0.0;
m_CphiMX_ij [counterIJ] = CphiMX_coeff[0]
+ CphiMX_coeff[1]*tlin;
m_CphiMX_ij_L[counterIJ] = CphiMX_coeff[1];
@ -2126,6 +2138,12 @@ namespace Cantera {
+ beta1MX_coeff[3]*tinv
+ beta1MX_coeff[4]*tln;
m_Beta2MX_ij[counterIJ] = beta2MX_coeff[0]
+ beta2MX_coeff[1]*tlin
+ beta2MX_coeff[2]*tquad
+ beta2MX_coeff[3]*tinv
+ beta2MX_coeff[4]*tln;
m_CphiMX_ij[counterIJ] = CphiMX_coeff[0]
+ CphiMX_coeff[1]*tlin
+ CphiMX_coeff[2]*tquad
@ -2142,6 +2160,10 @@ namespace Cantera {
- beta1MX_coeff[3]/(T*T)
+ beta1MX_coeff[4]/T;
m_Beta2MX_ij_L[counterIJ] = beta2MX_coeff[1]
+ beta2MX_coeff[2]*2.0*T
- beta2MX_coeff[3]/(T*T)
+ beta2MX_coeff[4]/T;
m_CphiMX_ij_L[counterIJ] = CphiMX_coeff[1]
+ CphiMX_coeff[2]*2.0*T
@ -2160,6 +2182,11 @@ namespace Cantera {
+ 2.0*beta1MX_coeff[3]/(T*T*T)
- beta1MX_coeff[4]/(T*T);
m_Beta2MX_ij_LL[counterIJ] =
+ beta2MX_coeff[2]*2.0
+ 2.0*beta2MX_coeff[3]/(T*T*T)
- beta2MX_coeff[4]/(T*T);
m_CphiMX_ij_LL[counterIJ] =
+ CphiMX_coeff[2]*2.0
+ 2.0*CphiMX_coeff[3]/(T*T*T)
@ -2179,9 +2206,6 @@ namespace Cantera {
#endif
break;
}
}
}
@ -2433,6 +2457,7 @@ namespace Cantera {
speciesName(j).c_str());
printf("beta0MX[%d] = %g\n", counterIJ, beta0MX[counterIJ]);
printf("beta1MX[%d] = %g\n", counterIJ, beta1MX[counterIJ]);
printf("beta2MX[%d] = %g\n", counterIJ, beta2MX[counterIJ]);
}
}
#endif
@ -2446,9 +2471,9 @@ namespace Cantera {
+ beta2MX[counterIJ] * g12rooti;
#ifdef DEBUG_MODE
if (m_debugCalc) {
printf("%d %g: %g %g %g\n",
printf("%d %g: %g %g %g %g\n",
counterIJ, BMX[counterIJ], beta0MX[counterIJ],
beta1MX[counterIJ], gfunc[counterIJ]);
beta1MX[counterIJ], beta2MX[counterIJ], gfunc[counterIJ]);
}
#endif
if (Is > 1.0E-150) {
@ -3246,9 +3271,9 @@ namespace Cantera {
+ beta2MX_L[counterIJ] * g12rooti;
#ifdef DEBUG_MODE
if (m_debugCalc) {
printf("%d %g: %g %g %g\n",
printf("%d %g: %g %g %g %g\n",
counterIJ, BMX_L[counterIJ], beta0MX_L[counterIJ],
beta1MX_L[counterIJ], gfunc[counterIJ]);
beta1MX_L[counterIJ], beta2MX_L[counterIJ], gfunc[counterIJ]);
}
#endif
if (Is > 1.0E-150) {
@ -4026,9 +4051,9 @@ namespace Cantera {
+ beta2MX_LL[counterIJ] * g12rooti;
#ifdef DEBUG_MODE
if (m_debugCalc) {
printf("%d %g: %g %g %g\n",
printf("%d %g: %g %g %g %g\n",
counterIJ, BMX_LL[counterIJ], beta0MX_LL[counterIJ],
beta1MX_LL[counterIJ], g[counterIJ]);
beta1MX_LL[counterIJ], beta2MX_LL[counterIJ], g[counterIJ]);
}
#endif
if (Is > 1.0E-150) {
@ -4840,7 +4865,7 @@ namespace Cantera {
if (m_debugCalc) {
printf("%d %g: %g %g %g\n",
counterIJ, BMX_P[counterIJ], beta0MX_P[counterIJ],
beta1MX_P[counterIJ], g[counterIJ]);
beta1MX_P[counterIJ], beta2MX_P[counterIJ], g[counterIJ]);
}
#endif
if (Is > 1.0E-150) {

18
Cantera/src/thermo/HMWSoln.h
View file

@ -2664,25 +2664,35 @@ namespace Cantera {
* counterIJ where counterIJ = m_counterIJ[i][j]
* is used to access this array.
*/
vector_fp m_Beta2MX_ij;
mutable vector_fp m_Beta2MX_ij;
//! Derivative of Beta2_ij[i][j] wrt T
/*!
* vector index is counterIJ
*/
vector_fp m_Beta2MX_ij_L;
mutable vector_fp m_Beta2MX_ij_L;
//! Derivative of Beta2_ij[i][j] wrt TT
/*!
* vector index is counterIJ
*/
vector_fp m_Beta2MX_ij_LL;
mutable vector_fp m_Beta2MX_ij_LL;
//! Derivative of Beta2_ij[i][j] wrt P
/*!
* vector index is counterIJ
*/
vector_fp m_Beta2MX_ij_P;
mutable vector_fp m_Beta2MX_ij_P;
//! Array of coefficients for Beta2, a variable in Pitzer's papers
/*!
* column index is counterIJ
* m_Beta2MX_ij_coeff.ptrColumn(counterIJ) is a double* containing
* the vector of coefficients for the counterIJ interaction.
* This was added for the YMP database version of the code since it
* contains temperature-dependent parameters for some 2-2 electrolytes.
*/
mutable Array2D m_Beta2MX_ij_coeff;
/**
* Array of 2D data used in the Pitzer/HMW formulation.

36
Cantera/src/thermo/HMWSoln_input.cpp
View file

@ -171,7 +171,7 @@ namespace Cantera {
m_Beta1MX_ij_coeff(1,counter) = vParams[1];
m_Beta1MX_ij[counter] = vParams[0];
} else if (m_formPitzerTemp == PITZER_TEMP_COMPLEX1) {
if (nParamsFound < 3) {
if (nParamsFound != 5) {
throw CanteraError("HMWSoln::readXMLBinarySalt::beta1 for " + ispName
+ "::" + jspName,
"wrong number of params found");
@ -181,11 +181,39 @@ namespace Cantera {
}
m_Beta1MX_ij[counter] = vParams[0];
}
}
if (nodeName == "beta2") {
stemp = xmlChild.value();
m_Beta2MX_ij[counter] = atofCheck(stemp.c_str());
getFloatArray(xmlChild, vParams, false, "", "beta2");
nParamsFound = vParams.size();
if (m_formPitzerTemp == PITZER_TEMP_CONSTANT) {
if (nParamsFound != 1) {
throw CanteraError("HMWSoln::readXMLBinarySalt::beta2 for " + ispName
+ "::" + jspName,
"wrong number of params found");
}
m_Beta2MX_ij[counter] = vParams[0];
m_Beta2MX_ij_coeff(0,counter) = m_Beta2MX_ij[counter];
} else if (m_formPitzerTemp == PITZER_TEMP_LINEAR) {
if (nParamsFound != 2) {
throw CanteraError("HMWSoln::readXMLBinarySalt::beta2 for " + ispName
+ "::" + jspName,
"wrong number of params found");
}
m_Beta2MX_ij_coeff(0,counter) = vParams[0];
m_Beta2MX_ij_coeff(1,counter) = vParams[1];
m_Beta2MX_ij[counter] = vParams[0];
} else if (m_formPitzerTemp == PITZER_TEMP_COMPLEX1) {
if (nParamsFound != 5) {
throw CanteraError("HMWSoln::readXMLBinarySalt::beta2 for " + ispName
+ "::" + jspName,
"wrong number of params found");
}
for (i = 0; i < nParamsFound; i++) {
m_Beta2MX_ij_coeff(i, counter) = vParams[i];
}
m_Beta2MX_ij[counter] = vParams[0];
}
}
if (nodeName == "cphi") {
/*