diff --git a/Cantera/src/thermo/HMWSoln.cpp b/Cantera/src/thermo/HMWSoln.cpp
index f59bbc573..807c99194 100644
--- a/Cantera/src/thermo/HMWSoln.cpp
+++ b/Cantera/src/thermo/HMWSoln.cpp
@@ -2103,7 +2103,7 @@ namespace Cantera {
*/
double molalitysum = 0.0;
- double *g = DATA_PTR(m_gfunc_IJ);
+ double *gfunc = DATA_PTR(m_gfunc_IJ);
double *hfunc = DATA_PTR(m_hfunc_IJ);
double *BMX = DATA_PTR(m_BMX_IJ);
double *BprimeMX = DATA_PTR(m_BprimeMX_IJ);
@@ -2218,17 +2218,17 @@ namespace Cantera {
*/
x = sqrtIs * alphaMX[counterIJ];
if (x > 1.0E-100) {
- g[counterIJ] = 2.0*(1.0-(1.0 + x) * exp(-x)) / (x*x);
+ gfunc[counterIJ] = 2.0*(1.0-(1.0 + x) * exp(-x)) / (x*x);
hfunc[counterIJ] = -2.0*
(1.0-(1.0 + x + 0.5*x*x) * exp(-x)) / (x*x);
}
else {
- g[counterIJ] = 0.0;
+ gfunc[counterIJ] = 0.0;
hfunc[counterIJ] = 0.0;
}
}
else {
- g[counterIJ] = 0.0;
+ gfunc[counterIJ] = 0.0;
hfunc[counterIJ] = 0.0;
}
#ifdef DEBUG_MODE
@@ -2286,13 +2286,13 @@ namespace Cantera {
*/
if (charge[i]*charge[j] < 0.0) {
BMX[counterIJ] = beta0MX[counterIJ]
- + beta1MX[counterIJ] * g[counterIJ]
+ + beta1MX[counterIJ] * gfunc[counterIJ]
+ beta2MX[counterIJ] * g12rooti;
#ifdef DEBUG_MODE
if (m_debugCalc) {
printf("%d %g: %g %g %g\n",
counterIJ, BMX[counterIJ], beta0MX[counterIJ],
- beta1MX[counterIJ], g[counterIJ]);
+ beta1MX[counterIJ], gfunc[counterIJ]);
}
#endif
if (Is > 1.0E-150) {
@@ -2913,7 +2913,7 @@ namespace Cantera {
*/
double molalitysum = 0.0;
- double *g = DATA_PTR(m_gfunc_IJ);
+ double *gfunc = DATA_PTR(m_gfunc_IJ);
double *hfunc = DATA_PTR(m_hfunc_IJ);
double *BMX_L = DATA_PTR(m_BMX_IJ_L);
double *BprimeMX_L= DATA_PTR(m_BprimeMX_IJ_L);
@@ -3028,17 +3028,17 @@ namespace Cantera {
*/
x = sqrtIs * alphaMX[counterIJ];
if (x > 1.0E-100) {
- g[counterIJ] = 2.0*(1.0-(1.0 + x) * exp(-x)) / (x*x);
+ gfunc[counterIJ] = 2.0*(1.0-(1.0 + x) * exp(-x)) / (x*x);
hfunc[counterIJ] = -2.0*
(1.0-(1.0 + x + 0.5*x*x) * exp(-x)) / (x*x);
}
else {
- g[counterIJ] = 0.0;
+ gfunc[counterIJ] = 0.0;
hfunc[counterIJ] = 0.0;
}
}
else {
- g[counterIJ] = 0.0;
+ gfunc[counterIJ] = 0.0;
hfunc[counterIJ] = 0.0;
}
#ifdef DEBUG_MODE
@@ -3046,7 +3046,7 @@ namespace Cantera {
sni = speciesName(i);
snj = speciesName(j);
printf(" %-16s %-16s %9.5f %9.5f \n", sni.c_str(), snj.c_str(),
- g[counterIJ], hfunc[counterIJ]);
+ gfunc[counterIJ], hfunc[counterIJ]);
}
#endif
}
@@ -3086,13 +3086,13 @@ namespace Cantera {
*/
if (charge[i]*charge[j] < 0.0) {
BMX_L[counterIJ] = beta0MX_L[counterIJ]
- + beta1MX_L[counterIJ] * g[counterIJ]
+ + beta1MX_L[counterIJ] * gfunc[counterIJ]
+ beta2MX_L[counterIJ] * g12rooti;
#ifdef DEBUG_MODE
if (m_debugCalc) {
printf("%d %g: %g %g %g\n",
counterIJ, BMX_L[counterIJ], beta0MX_L[counterIJ],
- beta1MX_L[counterIJ], g[counterIJ]);
+ beta1MX_L[counterIJ], gfunc[counterIJ]);
}
#endif
if (Is > 1.0E-150) {
@@ -3692,7 +3692,7 @@ namespace Cantera {
*/
double molalitysum = 0.0;
- double *g = DATA_PTR(m_gfunc_IJ);
+ double *gfunc = DATA_PTR(m_gfunc_IJ);
double *hfunc = DATA_PTR(m_hfunc_IJ);
double *BMX_LL = DATA_PTR(m_BMX_IJ_LL);
double *BprimeMX_LL=DATA_PTR(m_BprimeMX_IJ_LL);
@@ -3789,9 +3789,9 @@ namespace Cantera {
/*
*
- * calculate g(x) and hfunc(x) for each cation-anion pair MX
+ * calculate gfunc(x) and hfunc(x) for each cation-anion pair MX
* In the original literature, hfunc, was called gprime. However,
- * it's not the derivative of g(x), so I renamed it.
+ * it's not the derivative of gfunc(x), so I renamed it.
*/
for (i = 1; i < (m_kk - 1); i++) {
for (j = (i+1); j < m_kk; j++) {
@@ -3809,17 +3809,17 @@ namespace Cantera {
*/
x = sqrtIs * alphaMX[counterIJ];
if (x > 1.0E-100) {
- g[counterIJ] = 2.0*(1.0-(1.0 + x) * exp(-x)) / (x*x);
+ gfunc[counterIJ] = 2.0*(1.0-(1.0 + x) * exp(-x)) / (x*x);
hfunc[counterIJ] = -2.0*
(1.0-(1.0 + x + 0.5*x*x) * exp(-x)) / (x*x);
}
else {
- g[counterIJ] = 0.0;
+ gfunc[counterIJ] = 0.0;
hfunc[counterIJ] = 0.0;
}
}
else {
- g[counterIJ] = 0.0;
+ gfunc[counterIJ] = 0.0;
hfunc[counterIJ] = 0.0;
}
#ifdef DEBUG_MODE
@@ -3827,7 +3827,7 @@ namespace Cantera {
sni = speciesName(i);
snj = speciesName(j);
printf(" %-16s %-16s %9.5f %9.5f \n", sni.c_str(), snj.c_str(),
- g[counterIJ], hfunc[counterIJ]);
+ gfunc[counterIJ], hfunc[counterIJ]);
}
#endif
}
@@ -3866,7 +3866,7 @@ namespace Cantera {
*/
if (charge[i]*charge[j] < 0.0) {
BMX_LL[counterIJ] = beta0MX_LL[counterIJ]
- + beta1MX_LL[counterIJ] * g[counterIJ]
+ + beta1MX_LL[counterIJ] * gfunc[counterIJ]
+ beta2MX_LL[counterIJ] * g12rooti;
#ifdef DEBUG_MODE
if (m_debugCalc) {
@@ -4499,7 +4499,7 @@ namespace Cantera {
*/
double molalitysum = 0.0;
- double *g = DATA_PTR(m_gfunc_IJ);
+ double *gfunc = DATA_PTR(m_gfunc_IJ);
double *hfunc = DATA_PTR(m_hfunc_IJ);
double *BMX_P = DATA_PTR(m_BMX_IJ_P);
double *BprimeMX_P= DATA_PTR(m_BprimeMX_IJ_P);
@@ -4619,17 +4619,17 @@ namespace Cantera {
*/
x = sqrtIs * alphaMX[counterIJ];
if (x > 1.0E-100) {
- g[counterIJ] = 2.0*(1.0-(1.0 + x) * exp(-x)) / (x*x);
+ gfunc[counterIJ] = 2.0*(1.0-(1.0 + x) * exp(-x)) / (x*x);
hfunc[counterIJ] = -2.0*
(1.0-(1.0 + x + 0.5*x*x) * exp(-x)) / (x*x);
}
else {
- g[counterIJ] = 0.0;
+ gfunc[counterIJ] = 0.0;
hfunc[counterIJ] = 0.0;
}
}
else {
- g[counterIJ] = 0.0;
+ gfunc[counterIJ] = 0.0;
hfunc[counterIJ] = 0.0;
}
#ifdef DEBUG_MODE
@@ -4637,7 +4637,7 @@ namespace Cantera {
sni = speciesName(i);
snj = speciesName(j);
printf(" %-16s %-16s %9.5f %9.5f \n", sni.c_str(), snj.c_str(),
- g[counterIJ], hfunc[counterIJ]);
+ gfunc[counterIJ], hfunc[counterIJ]);
}
#endif
}
@@ -4678,7 +4678,7 @@ namespace Cantera {
*/
if (charge[i]*charge[j] < 0.0) {
BMX_P[counterIJ] = beta0MX_P[counterIJ]
- + beta1MX_P[counterIJ] * g[counterIJ]
+ + beta1MX_P[counterIJ] * gfunc[counterIJ]
+ beta2MX_P[counterIJ] * g12rooti;
#ifdef DEBUG_MODE
if (m_debugCalc) {
diff --git a/Cantera/src/thermo/HMWSoln.h b/Cantera/src/thermo/HMWSoln.h
index ad17759e6..1cb6fb281 100644
--- a/Cantera/src/thermo/HMWSoln.h
+++ b/Cantera/src/thermo/HMWSoln.h
@@ -75,11 +75,8 @@ namespace Cantera {
class WaterPDSS;
/**
- * Definition of the HMWSoln object
- *
- *
- * Class %DebyeHuckel represents a dilute liquid electrolyte phase which
- * obeys the Debye Huckel formulation for nonideality.
+ * Class %HMWSoln represents a dilute or conetrated liquid electrolyte phase which
+ * obeys the Pitzer formulation for nonideality.
*
* The concentrations of the ionic species are assumed to obey the electroneutrality
* condition.
@@ -99,7 +96,7 @@ namespace Cantera {
* manager class (see ThermoPhase::m_spthermo). How to relate pressure
* changes to the reference state thermodynamics is resolved at this level.
*
- * For an incompressible,
+ * For an incompressible,
* stoichiometric substance, the molar internal energy is
* independent of pressure. Since the thermodynamic properties
* are specified by giving the standard-state enthalpy, the
@@ -148,7 +145,7 @@ namespace Cantera {
* Specification of Solution Thermodynamic Properties
*
*
- * Chemical potentials
+ * Chemical potentials
* of the solutes, \f$ \mu_k \f$, and the solvent, \f$ \mu_o \f$, which are based
* on the molality form, have the following general format:
*
@@ -176,7 +173,7 @@ namespace Cantera {
* \f]
*
*
- * \f$ m_k \f$ is the molality of the kth species. \f$ z_k \f$ is the charge
+ * \f$ m_k \f$ is the molality of the kth species. \f$ z_k \f$ is the charge
* of the kth species. Note, the ionic strength is a defined units quantity.
* The molality has defined units of gmol kg-1, and therefore the ionic
* strength has units of sqrt( gmol kg-1).
@@ -198,7 +195,7 @@ namespace Cantera {
* I_s = \frac{1}{2} \sum_k{m_k^s z_k^2}
* \f]
*
- * Here, \f$ m_k^s \f$ is the value of the molalities calculated assuming that
+ * Here, \f$ m_k^s \f$ is the value of the molalities calculated assuming that
* all weak acid-base pairs are in their fully dissociated states. This calculation may
* be simplified by considering that the weakly associated acid may be made up of two
* charged species, k1 and k2, each with their own charges, obeying the following relationship:
@@ -269,7 +266,7 @@ namespace Cantera {
* @endcode
*
*
- * Much of the species electrolyte type information is infered from other information in the
+ * Much of the species electrolyte type information is infered from other information in the
* input file. For example, as species which is charged is given the "chargedSpecies" default
* category. A neutral solute species is put into the "nonpolarNeutral" category by default.
*
@@ -304,7 +301,7 @@ namespace Cantera {
*
* DHFORM_BDOT_AK = 1
*
- * This form assumes Bethke's format for the Debye Huckel activity coefficient:
+ * This form assumes Bethke's format for the Debye Huckel activity coefficient:
*
* \f[
* \ln(\gamma_k^\triangle) = -z_k^2 \frac{A_{Debye} \sqrt{I}}{ 1 + B_{Debye} a_k \sqrt{I}}
@@ -460,7 +457,7 @@ namespace Cantera {
* Units = sqrt(kg/gmol)
*
*
- * where
+ * where
* - \f$ N_a \f$ is Avrogadro's number
* - \f$ \rho_w \f$ is the density of water
* - \f$ e \f$ is the electronic charge
@@ -1943,8 +1940,11 @@ namespace Cantera {
* neutral, neutral interactions are also included here.
*/
Array2D m_Lambda_ij;
+ //! Derivative of Lambda_ij[i][j] wrt T. see m_Lambda_ij
Array2D m_Lambda_ij_L;
+ //! Derivative of Lambda_ij[i][j] wrt TT
Array2D m_Lambda_ij_LL;
+ //! Derivative of Lambda_ij[i][j] wrt P
Array2D m_Lambda_ij_P;
/**
@@ -1987,16 +1987,69 @@ namespace Cantera {
* The subscript, L, denotes the same quantity's derivative
* wrt temperature
*/
+
+ //! This is the value of g(x) in Pitzer's papers
+ /*!
+ * vector index is counterIJ
+ */
mutable vector_fp m_gfunc_IJ;
+
+ //! hfunc, was called gprime in Pitzer's paper. However,
+ //! it's not the derivative of gfunc(x), so I renamed it.
+ /*!
+ * vector index is counterIJ
+ */
mutable vector_fp m_hfunc_IJ;
+
+ //! Intermediate variable called BMX in Pitzer's paper
+ //! This is the basic cation - anion interaction
+ /*!
+ * vector index is counterIJ
+ */
mutable vector_fp m_BMX_IJ;
+
+ //! Derivative of BMX_IJ wrt T
+ /*!
+ * vector index is counterIJ
+ */
mutable vector_fp m_BMX_IJ_L;
+
+ //! Derivative of BMX_IJ wrt TT
+ /*!
+ * vector index is counterIJ
+ */
mutable vector_fp m_BMX_IJ_LL;
+
+ //! Derivative of BMX_IJ wrt P
+ /*!
+ * vector index is counterIJ
+ */
mutable vector_fp m_BMX_IJ_P;
+
+ //! Intermediate variable called BprimeMX in Pitzer's paper
+ /*!
+ * vector index is counterIJ
+ */
mutable vector_fp m_BprimeMX_IJ;
+
+ //! Derivative of BprimeMX wrt T
+ /*!
+ * vector index is counterIJ
+ */
mutable vector_fp m_BprimeMX_IJ_L;
+
+ //! Derivative of BprimeMX wrt TT
+ /*!
+ * vector index is counterIJ
+ */
mutable vector_fp m_BprimeMX_IJ_LL;
+
+ //! Derivative of BprimeMX wrt P
+ /*!
+ * vector index is counterIJ
+ */
mutable vector_fp m_BprimeMX_IJ_P;
+
mutable vector_fp m_BphiMX_IJ;
mutable vector_fp m_BphiMX_IJ_L;
mutable vector_fp m_BphiMX_IJ_LL;