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-> added more member data documentation to HMWSoln
Added DebyeHuckel and IdealMolalSoln to the ThermoFactory
This commit is contained in:
Harry Moffat 2007-06-13 18:53:37 +00:00
parent 63dd45cc6a
commit 29c71152f9
4 changed files with 302 additions and 21 deletions
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4
Cantera/src/thermo/HMWSoln.cpp
View file

@ -1895,7 +1895,7 @@ namespace Cantera {
}
}
/**
/*
* Calculates the Pitzer coefficients' dependence on the
* temperature. It will also calculate the temperature
* derivatives of the coefficients, as they are important
@ -2893,7 +2893,7 @@ namespace Cantera {
const double *thetaij_L = DATA_PTR(m_Theta_ij_L);
const double *alphaMX = DATA_PTR(m_Alpha1MX_ij);
const double *psi_ijk_L = DATA_PTR(m_Psi_ijk_L);
double *gamma = DATA_PTR(m_gamma);
double *gamma = DATA_PTR(m_gamma);
/*
* Local variables defined by Coltrin
*/

301
Cantera/src/thermo/HMWSoln.h
View file

@ -702,7 +702,7 @@ namespace Cantera {
*/
HMWSoln(int testProb);
/// Destructor.
//! Destructor.
virtual ~HMWSoln();
//! Duplicator from the ThermoPhase parent class
@ -1836,24 +1836,68 @@ namespace Cantera {
* is used to access this array.
*/
mutable vector_fp m_Beta0MX_ij;
//! Derivative of Beta0_ij[i][j] wrt T
/*!
* vector index is counterIJ
*/
mutable vector_fp m_Beta0MX_ij_L;
//! Derivative of Beta0_ij[i][j] wrt TT
/*!
* vector index is counterIJ
*/
mutable vector_fp m_Beta0MX_ij_LL;
//! Derivative of Beta0_ij[i][j] wrt P
/*!
* vector index is counterIJ
*/
mutable vector_fp m_Beta0MX_ij_P;
//! Array of coefficients for Beta0, a variable in Pitzer's papers
/*!
* column index is counterIJ
* m_Beta0MX_ij_coeff.ptrColumn(counterIJ) is a double* containing
* the vector of coefficients for the counterIJ interaction.
*/
mutable Array2D m_Beta0MX_ij_coeff;
/**
/*!
* Array of 2D data used in the Pitzer/HMW formulation.
* Beta1_ij[i][j] is the value of the Beta1 coefficient
* for the ij salt. It will be nonzero iff i and j are
* both charged and have opposite sign. The array is also
* symmetric.
* counterIJ where counterIJ = m_counterIJ[i][j]
* is used to access this array.
* is used to access this array.
*/
mutable vector_fp m_Beta1MX_ij;
//! Derivative of Beta1_ij[i][j] wrt T
/*!
* vector index is counterIJ
*/
mutable vector_fp m_Beta1MX_ij_L;
//! Derivative of Beta1_ij[i][j] wrt TT
/*!
* vector index is counterIJ
*/
mutable vector_fp m_Beta1MX_ij_LL;
//! Derivative of Beta1_ij[i][j] wrt P
/*!
* vector index is counterIJ
*/
mutable vector_fp m_Beta1MX_ij_P;
//! Array of coefficients for Beta1, a variable in Pitzer's papers
/*!
* column index is counterIJ
* m_Beta1MX_ij_coeff.ptrColumn(counterIJ) is a double* containing
* the vector of coefficients for the counterIJ interaction.
*/
mutable Array2D m_Beta1MX_ij_coeff;
/**
@ -1867,8 +1911,23 @@ namespace Cantera {
* is used to access this array.
*/
vector_fp m_Beta2MX_ij;
//! Derivative of Beta2_ij[i][j] wrt T
/*!
* vector index is counterIJ
*/
vector_fp m_Beta2MX_ij_L;
//! Derivative of Beta2_ij[i][j] wrt TT
/*!
* vector index is counterIJ
*/
vector_fp m_Beta2MX_ij_LL;
//! Derivative of Beta2_ij[i][j] wrt P
/*!
* vector index is counterIJ
*/
vector_fp m_Beta2MX_ij_P;
/**
@ -1894,9 +1953,31 @@ namespace Cantera {
* is used to access this array.
*/
mutable vector_fp m_CphiMX_ij;
//! Derivative of Cphi_ij[i][j] wrt T
/*!
* vector index is counterIJ
*/
mutable vector_fp m_CphiMX_ij_L;
//! Derivative of Cphi_ij[i][j] wrt TT
/*!
* vector index is counterIJ
*/
mutable vector_fp m_CphiMX_ij_LL;
//! Derivative of Cphi_ij[i][j] wrt P
/*!
* vector index is counterIJ
*/
mutable vector_fp m_CphiMX_ij_P;
//! Array of coefficients for Beta1, a variable in Pitzer's papers
/*!
* column index is counterIJ
* m_CphiMX_ij_coeff.ptrColumn(counterIJ) is a double* containing
* the vector of coefficients for the counterIJ interaction.
*/
mutable Array2D m_CphiMX_ij_coeff;
/**
@ -1911,8 +1992,23 @@ namespace Cantera {
* for Theta_ij, which depends on the ionic strength.
*/
vector_fp m_Theta_ij;
//! Derivative of Theta_ij[i][j] wrt T
/*!
* vector index is counterIJ
*/
vector_fp m_Theta_ij_L;
//! Derivative of Theta_ij[i][j] wrt TT
/*!
* vector index is counterIJ
*/
vector_fp m_Theta_ij_LL;
//! Derivative of Theta_ij[i][j] wrt P
/*!
* vector index is counterIJ
*/
vector_fp m_Theta_ij_P;
/**
@ -1927,8 +2023,23 @@ namespace Cantera {
* and the last two coordinates are symmetric wrt anions.
*/
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;
//! 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;
//! 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;
/*
@ -1940,22 +2051,46 @@ 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;
/**
* Logarithm of the activity coefficients on the molality
* scale.
//! Logarithm of the activity coefficients on the molality
//! scale.
/*!
* mutable because we change this if the composition
* or temperature or pressure changes.
*
* index is the species index
*/
mutable vector_fp m_lnActCoeffMolal;
//! Derivative of the Logarithm of the activity coefficients on the molality
//! scale wrt T
/*!
* index is the species index
*/
mutable vector_fp m_dlnActCoeffMolaldT;
//! Derivative of the Logarithm of the activity coefficients on the molality
//! scale wrt TT
/*!
* index is the species index
*/
mutable vector_fp m_d2lnActCoeffMolaldT2;
//! Derivative of the Logarithm of the activity coefficients on the molality
//! scale wrt P
/*!
* index is the species index
*/
mutable vector_fp m_dlnActCoeffMolaldP;
/*
@ -2050,30 +2185,123 @@ namespace Cantera {
*/
mutable vector_fp m_BprimeMX_IJ_P;
//! Intermediate variable called BphiMX in Pitzer's paper
/*!
* vector index is counterIJ
*/
mutable vector_fp m_BphiMX_IJ;
//! Derivative of BphiMX_IJ wrt T
/*!
* vector index is counterIJ
*/
mutable vector_fp m_BphiMX_IJ_L;
//! Derivative of BphiMX_IJ wrt TT
/*!
* vector index is counterIJ
*/
mutable vector_fp m_BphiMX_IJ_LL;
//! Derivative of BphiMX_IJ wrt P
/*!
* vector index is counterIJ
*/
mutable vector_fp m_BphiMX_IJ_P;
//! Intermediate variable called Phi in Pitzer's paper
/*!
* vector index is counterIJ
*/
mutable vector_fp m_Phi_IJ;
//! Derivative of m_Phi_IJ wrt T
/*!
* vector index is counterIJ
*/
mutable vector_fp m_Phi_IJ_L;
//! Derivative of m_Phi_IJ wrt TT
/*!
* vector index is counterIJ
*/
mutable vector_fp m_Phi_IJ_LL;
//! Derivative of m_Phi_IJ wrt P
/*!
* vector index is counterIJ
*/
mutable vector_fp m_Phi_IJ_P;
//! Intermediate variable called Phiprime in Pitzer's paper
/*!
* vector index is counterIJ
*/
mutable vector_fp m_Phiprime_IJ;
//! Intermediate variable called PhiPhi in Pitzer's paper
/*!
* vector index is counterIJ
*/
mutable vector_fp m_PhiPhi_IJ;
//! Derivative of m_PhiPhi_IJ wrt T
/*!
* vector index is counterIJ
*/
mutable vector_fp m_PhiPhi_IJ_L;
//! Derivative of m_PhiPhi_IJ wrt TT
/*!
* vector index is counterIJ
*/
mutable vector_fp m_PhiPhi_IJ_LL;
//! Derivative of m_PhiPhi_IJ wrt P
/*!
* vector index is counterIJ
*/
mutable vector_fp m_PhiPhi_IJ_P;
//! Intermediate variable called CMX in Pitzer's paper
/*!
* vector index is counterIJ
*/
mutable vector_fp m_CMX_IJ;
//! Derivative of m_CMX_IJ wrt T
/*!
* vector index is counterIJ
*/
mutable vector_fp m_CMX_IJ_L;
//! Derivative of m_CMX_IJ wrt TT
/*!
* vector index is counterIJ
*/
mutable vector_fp m_CMX_IJ_LL;
//! Derivative of m_CMX_IJ wrt P
/*!
* vector index is counterIJ
*/
mutable vector_fp m_CMX_IJ_P;
//! Intermediate storage of the activity coefficient itself
/*!
* vector index is the species index
*/
mutable vector_fp m_gamma;
private:
//! Local error routine
/*!
* @param msg print out a message and error exit
*/
doublereal err(std::string msg) const;
//! Initialize all of the species - dependent lengths in the object
void initLengths();
/*
@ -2081,14 +2309,32 @@ namespace Cantera {
* natural logarithm of the molality activity coefficients
*/
void s_update_lnMolalityActCoeff() const;
public:
void s_Pitzer_dlnMolalityActCoeff_dT() const;
void s_Pitzer_dlnMolalityActCoeff_dP() const;
private:
/**
* This function calculates the temperature derivative of the
* natural logarithm of the molality activity coefficients.
//! Calculates the temperature derivative of the
//! natural logarithm of the molality activity coefficients.
/*!
* Public function makes sure that all dependent data is
* up to date, before calling a private function
*/
void s_Pitzer_dlnMolalityActCoeff_dT() const;
//! Calculates the Pressure derivative of the
//! natural logarithm of the molality activity coefficients.
/*!
* Public function makes sure that all dependent data is
* up to date, before calling a private function
*/
void s_Pitzer_dlnMolalityActCoeff_dP() const;
private:
//! This function calculates the temperature derivative of the
//! natural logarithm of the molality activity coefficients.
/*!
* Private function does the work
*/
void s_update_dlnMolalityActCoeff_dT() const;
/**
@ -2103,9 +2349,18 @@ namespace Cantera {
*/
void s_update_dlnMolalityActCoeff_dP() const;
/**
* This function calculates the temperature derivatives
* of the Pitzer coefficients
//! Calculates the Pitzer coefficients' dependence on the temperature.
/*!
* It will also calculate the temperature
* derivatives of the coefficients, as they are important
* in the calculation of the latent heats and the
* heat capacities of the mixtures.
*
* @param doDerivs If >= 1, then the routine will calculate
* the first derivative. If >= 2, the
* routine will calculate the first and second
* temperature derivative.
* default = 2
*/
void s_updatePitzerCoeffWRTemp(int doDerivs = 2) const;
@ -2114,6 +2369,7 @@ namespace Cantera {
* calculation
*/
void s_updatePitzerSublnMolalityActCoeff() const;
/*
* Calculate the lambda interactions.
*
@ -2146,8 +2402,16 @@ namespace Cantera {
void calc_thetas(int z1, int z2,
double *etheta, double *etheta_prime) const;
void counterIJ_setup(void) const;
//! Set up a counter variable for keeping track of symmetric binary
//! interactactions amongst the solute species.
/*!
* The purpose of this is to squeeze the ij parameters into a
* compressed single counter.
*
* n = m_kk*i + j
* m_Counter[n] = counter
*/
void counterIJ_setup() const;
//! Process an XML node called "binarySaltParameters"
/*!
@ -2225,6 +2489,7 @@ namespace Cantera {
* is true and DEBUG_MODE is turned on.
*/
mutable int m_debugCalc;
//! Return int specifying the amount of debug printing
/*!
* This will return 0 if DEBUG_MODE is not turned on

10
Cantera/src/thermo/ThermoFactory.cpp
View file

@ -55,6 +55,8 @@
#ifdef WITH_ELECTROLYTES
#include "HMWSoln.h"
#include "DebyeHuckel.h"
#include "IdealMolalSoln.h"
#endif
using namespace std;
@ -145,6 +147,14 @@ namespace Cantera {
case cHMW:
th = new HMWSoln;
break;
case cDebyeHuckel:
th = new DebyeHuckel;
break;
case cIdealMolalSoln:
th = new IdealMolalSoln;
break;
#endif
default:

8
Cantera/src/thermo/mix_defs.h
View file

@ -50,9 +50,15 @@ namespace Cantera {
/// An edge between two 2D surfaces
const int cEdge = 6;
// HMW
//! HMW - Strong electrolyte using the Pitzer formulation
const int cHMW = 40;
//! DebyeHuckel - Weak electrolyte using various Debye-Huckel formulations
const int cDebyeHuckel = 50;
//! IdealMolalSoln - molality based solution with molality-based act coeffs of 1
const int cIdealMolalSoln = 60;
// kinetic manager types
const int cGasKinetics = 2;
const int cGRI30 = 3;