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Added an example of SingleSpeciesTP, called StoichSubstanceSSTP, which

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does the same thing as the StoichSubstance in the previous directory.
Put more functionality in the SingleSpeciesTP level; it now evaluates
the reference polynomials.
This commit is contained in:
Harry Moffat 2005-10-24 21:52:23 +00:00
parent d0a499d70e
commit f42594d9d9
5 changed files with 867 additions and 56 deletions
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4
Cantera/src/thermo/Makefile.in
View file

@ -18,8 +18,8 @@ do_ranlib = @DO_RANLIB@
CXX_FLAGS = @CXXFLAGS@ $(CXX_OPT)
# Extended Cantera Thermodynamics Object Files
CATHERMO_OBJ = SingleSpeciesTP.o
CATHERMO_H = SingleSpeciesTP.h
CATHERMO_OBJ = SingleSpeciesTP.o StoichSubstanceSSTP.o
CATHERMO_H = SingleSpeciesTP.h StoichSubstanceSSTP.h
CXX_INCLUDES = -I.. @CXX_INCLUDES@
LIB = @buildlib@/libcaThermo.a

70
Cantera/src/thermo/SingleSpeciesTP.cpp
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@ -30,7 +30,12 @@ namespace Cantera {
* class constructor
*/
SingleSpeciesTP::SingleSpeciesTP() :
ThermoPhase()
ThermoPhase(),
m_tmin(0.0),
m_tmax(0.0),
m_press(OneAtm),
m_p0(OneAtm),
m_tlast(-1.0)
{
}
@ -281,6 +286,52 @@ namespace Cantera {
* ---- Thermodynamic Values for the Species Reference States -------
*/
/**
* Returns the vector of nondimensional
* enthalpies of the reference state at the current temperature
* of the solution and the reference pressure for the species.
*
*
*/
void SingleSpeciesTP::getEnthalpy_RT_ref(doublereal *hrt) const {
_updateThermo();
hrt[0] = m_h0_RT[0];
}
/**
* Returns the vector of nondimensional
* enthalpies of the reference state at the current temperature
* of the solution and the reference pressure for the species.
*/
void SingleSpeciesTP::getGibbs_RT_ref(doublereal *grt) const {
_updateThermo();
grt[0] = m_h0_RT[0] - m_s0_R[0];
}
/**
* Returns the vector of the
* gibbs function of the reference state at the current temperature
* of the solution and the reference pressure for the species.
* units = J/kmol
*/
void SingleSpeciesTP::getGibbs_ref(doublereal *g) const {
getGibbs_RT_ref(g);
g[0] *= GasConstant * temperature();
}
/**
* Returns the vector of nondimensional
* entropies of the reference state at the current temperature
* of the solution and the reference pressure for the species.
*/
void SingleSpeciesTP::getEntropy_R_ref(doublereal *er) const {
_updateThermo();
er[0] = m_s0_R[0];
}
/*
* ------------------ Setting the State ------------------------
*/
@ -475,6 +526,23 @@ namespace Cantera {
ThermoPhase::initThermo();
}
/**
* _updateThermo():
*
* This crucial internal routine calls the species thermo
* update program to calculate new species Cp0, H0, and
* S0 whenever the temperature has changed.
*/
void SingleSpeciesTP::_updateThermo() const {
doublereal tnow = temperature();
if (m_tlast != tnow) {
m_spthermo->update(tnow, m_cp0_R.begin(), m_h0_RT.begin(),
m_s0_R.begin());
m_tlast = tnow;
}
}
}

133
Cantera/src/thermo/SingleSpeciesTP.h
View file

@ -27,14 +27,9 @@
namespace Cantera {
/**
* @defgroup thermoprops Thermodynamic Properties
* @ingroup thermoprops
*
* These classes are used to compute thermodynamic properties.
*/
/**
* The SingleSpeciesTP class is a filter class for ThermoPhase.
* What it does is to simplify the construction of ThermoPhase
* objects by assuming that the phase consists of one and
@ -43,7 +38,8 @@ namespace Cantera {
* thermodynamic functions or the equation of state of the
* phase. Therefore it's an incomplete description of
* the thermodynamics. The complete description must be
* made in a derived class.
* made in a derived class of SingleSpeciesTP.
* \nosubgrouping
*/
class SingleSpeciesTP : public ThermoPhase {
@ -57,28 +53,29 @@ namespace Cantera {
/**
*
* @name Utilities
* @name Information Methods
* @{
*/
/**
* Equation of state type flag. The base class returns
* zero. Subclasses should define this to return a unique
* non-zero value. Constants defined for this purpose are
* listed in mix_defs.h.
* Returns the equation of state type flag.
* This is a modified base class.
* Therefore, if not overridden in derivied classes,
* this call will throw an exception.
*/
virtual int eosType() const;
/**
* @}
* @name Molar Thermodynamic Properties
* @name Molar Thermodynamic Properties of the Solution
*
* These functions are resolved at this level, by reference
* to the partial molar functions and standard state
* functions for species 0. Derived classes don't need
* to supply entries for these functions.
* @{
*/
/*
* These functions are resolved at this level, by reference
* to the partial molar functions
*/
/// Molar enthalpy. Units: J/kmol.
doublereal enthalpy_mole() const;
@ -147,6 +144,16 @@ namespace Cantera {
err("thermalExpansionCoeff()"); return -1.0;
}
/**
* @}
* @name Electric Potential
*
* The phase may be at some non-zero electrical
* potential. These methods set or get the value of the
* electric potential.
*/
//@{
/**
* @}
* @name Potential Energy
@ -180,7 +187,7 @@ namespace Cantera {
/**
* @}
* @name Activities and Activity Concentrations
* @name Activities, Standard State, and Activity Concentrations
*
* The activity \f$a_k\f$ of a species in solution is
* related to the chemical potential by \f[ \mu_k = \mu_k^0(T)
@ -257,8 +264,10 @@ namespace Cantera {
* Get the array of non-dimensional activities at
* the current solution temperature, pressure, and
* solution concentration.
*
* We redefine this function to just return 1.0 here.
*/
void getActivities(doublereal* a) {
virtual void getActivities(doublereal* a) {
a[0] = 1.0;
}
@ -276,21 +285,19 @@ namespace Cantera {
}
//@}
/// @name Partial Molar Properties of the Solution -----------------
/// @name Partial Molar Properties of the Solution
///
/// These functions are resolved at this level, by reference
/// to the partial molar functions and standard state
/// functions for species 0. Derived classes don't need
/// to supply entries for these functions.
//@{
/*
* These functions are all resolved here, to point to the
* standard state functions.
* These functions are all resolved here to point to the
* standard state functions for species 0
*/
/**
* Get the species chemical potentials in the solution
* These are partial molar Gibbs free energies.
* Units: J/kmol.
*/
void getChemPotentials(doublereal* mu) const;
/**
* Get the array of non-dimensional species chemical potentials
* These are partial molar Gibbs free energies.
@ -299,6 +306,13 @@ namespace Cantera {
*/
void getChemPotentials_RT(doublereal* mu) const;
/**
* Get the species chemical potentials in the solution
* These are partial molar Gibbs free energies.
* Units: J/kmol.
*/
void getChemPotentials(doublereal* mu) const;
/**
* Get the species electrochemical potentials. Units: J/kmol.
* This method adds a term \f$ Fz_k \phi_k \f$ to
@ -331,13 +345,18 @@ namespace Cantera {
void getPartialMolarVolumes(doublereal* vbar) const;
//@}
/// @name Properties of the Standard State of the Species in the Solution -------------------------------------
/// @name Properties of the Standard State of the Species in the Solution
/// These functions are the primary way real properties are
/// supplied to derived thermodynamics classes of SingleSpeciesTP.
/// These functions must be supplied in derived classes. They
/// are not resolved at the SingleSpeciesTP level.
//@{
/**
* Get the array of chemical potentials at unit activity
/**
* Get the array of chemical potentials at unit activity.
* These are the standard state chemical potentials.
* \f$ \mu^0_k \f$.
* \f$ \mu^0_k(T,P) \f$. The values are evaluated at the current
* temperature and pressure.
*/
virtual void getStandardChemPotentials(doublereal* mu) const {
err("getStandardChemPotentials");
@ -406,7 +425,14 @@ namespace Cantera {
//@}
/// @name Thermodynamic Values for the Species Reference States --------------------
/// @name Thermodynamic Values for the Species Reference State
///
/// Almost all functions in this group are resolved by this
/// class. It is assumed that the m_spthermo species thermo
/// pointer is populated and yields the reference state.
/// The internal energy function is not given by this
/// class, since it would involve a specification of the
/// equation of state.
//@{
/**
@ -414,18 +440,14 @@ namespace Cantera {
* enthalpies of the reference state at the current temperature
* of the solution and the reference pressure for the species.
*/
virtual void getEnthalpy_RT_ref(doublereal *hrt) const {
err("enthalpy_RT_ref");
}
virtual void getEnthalpy_RT_ref(doublereal *hrt) 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.
*/
virtual void getGibbs_RT_ref(doublereal *grt) const {
err("gibbs_RT_ref");
}
virtual void getGibbs_RT_ref(doublereal *grt) const;
/**
* Returns the vector of the
@ -433,18 +455,14 @@ namespace Cantera {
* of the solution and the reference pressure for the species.
* units = J/kmol
*/
virtual void getGibbs_ref(doublereal *g) const {
err("gibbs_ref");
}
virtual void getGibbs_ref(doublereal *g) const;
/**
* Returns the vector of nondimensional
* entropies of the reference state at the current temperature
* of the solution and the reference pressure for the species.
*/
virtual void getEntropy_R_ref(doublereal *er) const {
err("entropy_R_ref");
}
virtual void getEntropy_R_ref(doublereal *er) const;
/**
* Returns the vector of nondimensional
@ -452,9 +470,7 @@ namespace Cantera {
* at the current temperature of the solution
* and reference pressure for the species.
*/
virtual void getCp_R_ref(doublereal *cprt) const {
err("cp_R_ref()");
}
virtual void getCp_R_ref(doublereal *cprt) const;
/**
* @name Setting the State
@ -619,12 +635,25 @@ namespace Cantera {
virtual void initThermo();
protected:
doublereal m_tmin, m_tmax, m_press, m_p0;
/**
* Last temperature used to evaluate the thermodynamic
* polynomial.
*/
mutable doublereal m_tlast;
mutable array_fp m_h0_RT;
mutable array_fp m_cp0_R;
mutable array_fp m_s0_R;
protected:
private:
void _updateThermo() const;
private:
doublereal err(string msg) const;
};
@ -635,5 +664,3 @@ namespace Cantera {

411
Cantera/src/thermo/StoichSubstanceSSTP.cpp Normal file
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@ -0,0 +1,411 @@
/**
*
* @file StoichSubstanceSSTP.cpp
*
*/
/*
* Copywrite (2005) Sandia Corporation. Under the terms of
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
* U.S. Government retains certain rights in this software.
*/
/*
* $Id$
*/
#include "ct_defs.h"
#include "mix_defs.h"
#include "StoichSubstanceSSTP.h"
#include "SpeciesThermo.h"
namespace Cantera {
/*
* ---- Constructors -------
*/
/**
* Default Constructor for the StoichSubstanceSSTP class
*/
StoichSubstanceSSTP::StoichSubstanceSSTP():
SingleSpeciesTP()
{
}
/**
* Destructor for the routine (virtual)
*
*/
StoichSubstanceSSTP::~StoichSubstanceSSTP()
{
}
/*
* ---- Utilities -----
*/
/**
* Equation of state flag. Returns the value cStoichSubstance,
* defined in mix_defs.h.
*/
int StoichSubstanceSSTP::eosType() const {
return cStoichSubstance;
}
/*
* ---- Molar Thermodynamic properties of the solution ----
*/
/**
* ----- Mechanical Equation of State ------
*/
/**
* Pressure. Units: Pa.
* For an incompressible substance, the density is independent
* of pressure. This method simply returns the stored
* pressure value.
*/
doublereal StoichSubstanceSSTP::pressure() const {
return m_press;
}
/**
* Set the pressure at constant temperature. Units: Pa.
* For an incompressible substance, the density is
* independent of pressure. Therefore, this method only
* stores the specified pressure value. It does not
* modify the density.
*/
void StoichSubstanceSSTP::setPressure(doublereal p) {
m_press = p;
}
/**
* The isothermal compressibility. Units: 1/Pa.
* The isothermal compressibility is defined as
* \f[
* \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T
* \f]
*
* It's equal to zero for this model, since the molar volume
* doesn't change with pressure or temperature.
*/
doublereal StoichSubstanceSSTP::isothermalCompressibility() const {
return 0.0;
}
/**
* The thermal expansion coefficient. Units: 1/K.
* The thermal expansion coefficient is defined as
*
* \f[
* \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P
* \f]
*
* It's equal to zero for this model, since the molar volume
* doesn't change with pressure or temperature.
*/
doublereal StoichSubstanceSSTP::thermalExpansionCoeff() const {
return 0.0;
}
/*
* ---- Chemical Potentials and Activities ----
*/
/**
* This method returns the array of generalized
* concentrations. For a stoichiomeetric substance, there is
* only one species, and the generalized concentration is 1.0.
*/
void StoichSubstanceSSTP::
getActivityConcentrations(doublereal* c) const {
c[0] = 1.0;
}
/**
* The standard concentration. This is defined as the concentration
* by which the generalized concentration is normalized to produce
* the activity.
*/
doublereal StoichSubstanceSSTP::standardConcentration(int k) const {
return 1.0;
}
/**
* Returns the natural logarithm of the standard
* concentration of the kth species
*/
doublereal StoichSubstanceSSTP::logStandardConc(int k) const {
return 0.0;
}
/**
* Returns the units of the standard and generalized
* concentrations Note they have the same units, as their
* ratio is defined to be equal to the activity of the kth
* species in the solution, which is unitless.
*
* This routine is used in print out applications where the
* units are needed. Usually, MKS units are assumed throughout
* the program and in the XML input files.
*
* uA[0] = kmol units - default = 1
* uA[1] = m units - default = -nDim(), the number of spatial
* dimensions in the Phase class.
* uA[2] = kg units - default = 0;
* uA[3] = Pa(pressure) units - default = 0;
* uA[4] = Temperature units - default = 0;
* uA[5] = time units - default = 0
*/
void StoichSubstanceSSTP::
getUnitsStandardConc(double *uA, int k, int sizeUA) {
for (int i = 0; i < 6; i++) {
uA[i] = 0;
}
}
/*
* ---- Partial Molar Properties of the Solution ----
*/
/*
* ---- Properties of the Standard State of the Species in the Solution
* ----
*/
/**
* Get the array of chemical potentials at unit activity
* \f$ \mu^0_k \f$.
*
* For a stoichiometric substance, there is no activity term in
* the chemical potential expression, and therefore the
* standard chemical potential and the chemical potential
* are both equal to the molar Gibbs function.
*/
void StoichSubstanceSSTP::
getStandardChemPotentials(doublereal* mu0) const {
getGibbs_RT(mu0);
mu0[0] *= GasConstant * temperature();
}
/**
* Get the nondimensional Enthalpy functions for the species
* at their standard states at the current
* <I>T</I> and <I>P</I> of the solution.
* Molar enthalpy. Units: J/kmol. For an incompressible,
* stoichiometric substance, the internal energy is
* independent of pressure, and therefore the molar enthalpy
* is \f[ \hat h(T, P) = \hat u(T) + P \hat v \f], where the
* molar specific volume is constant.
*/
void StoichSubstanceSSTP::getEnthalpy_RT(doublereal* hrt) const {
getEnthalpy_RT_ref(hrt);
double RT = GasConstant * temperature();
double presCorrect = (m_press - m_p0) / molarDensity();
hrt[0] += presCorrect / RT;
}
/**
* Get the array of nondimensional Entropy functions for the
* standard state species
* at the current <I>T</I> and <I>P</I> of the solution.
*/
void StoichSubstanceSSTP::getEntropy_R(doublereal* sr) const {
getEntropy_R_ref(sr);
}
/**
* Get the nondimensional Gibbs functions for the species
* at their standard states of solution at the current T and P
* of the solution
*/
void StoichSubstanceSSTP::getGibbs_RT(doublereal* grt) const {
getEnthalpy_RT(grt);
grt[0] -= m_s0_R[0];
}
/**
* Get the nondimensional Gibbs functions for the standard
* state of the species at the current T and P.
*/
void StoichSubstanceSSTP::getCp_R(doublereal* cpr) const {
_updateThermo();
cpr[0] = m_cp0_R[0];
}
/**
* Molar internal energy (J/kmol).
* For an incompressible,
* stoichiometric substance, the molar internal energy is
* independent of pressure. Since the thermodynamic properties
* are specified by giving the standard-state enthalpy, the
* term \f$ P_0 \hat v\f$ is subtracted from the specified molar
* enthalpy to compute the molar internal energy.
*/
void StoichSubstanceSSTP::getIntEnergy_RT(doublereal* urt) const {
_updateThermo();
double RT = GasConstant * temperature();
double PV = m_press / molarDensity();
urt[0] = m_h0_RT[0] - PV / RT;
}
/*
* ---- Thermodynamic Values for the Species Reference States ----
*/
/**
* Molar internal energy or the reference state at the current
* temperature, T (J/kmol).
* 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
* term \f$ P_0 \hat v\f$ is subtracted from the specified molar
* enthalpy to compute the molar internal energy.
*
* Note, this is equal to the standard state internal energy
* evaluated at the reference pressure.
*/
void StoichSubstanceSSTP::getIntEnergy_RT_ref(doublereal* urt) const {
_updateThermo();
double RT = GasConstant * temperature();
double PV = m_p0 / molarDensity();
urt[0] = m_h0_RT[0] - PV / RT;
}
/*
* ---- Critical State Properties
*/
/// Critical temperature (K).
doublereal StoichSubstanceSSTP::critTemperature() const {
return -1.0;
}
/// Critical pressure (Pa).
doublereal StoichSubstanceSSTP::critPressure() const {
return -1.0;
}
/// Critical density (kg/m3).
doublereal StoichSubstanceSSTP::critDensity() const {
return -1.0;
}
/*
* ---- Saturation Properties
*/
doublereal StoichSubstanceSSTP::satTemperature(doublereal p) const {
return (-1.0);
}
doublereal StoichSubstanceSSTP::satPressure(doublereal t) const {
return 0.0;
}
doublereal StoichSubstanceSSTP::vaporFraction() const {
return 0.0;
}
void StoichSubstanceSSTP::setState_Tsat(doublereal t, doublereal x) {
setTemperature(t);
}
void StoichSubstanceSSTP::setState_Psat(doublereal p, doublereal x) {
setPressure(p);
}
/*
* ---- Initialization and Internal functions
*/
/**
* @internal Initialize. This method is provided to allow
* subclasses to perform any initialization required after all
* species have been added. For example, it might be used to
* resize internal work arrays that must have an entry for
* each species. The base class implementation does nothing,
* and subclasses that do not require initialization do not
* need to overload this method. When importing a CTML phase
* description, this method is called just prior to returning
* from function importPhase.
*
* @see importCTML.cpp
*/
void StoichSubstanceSSTP::initThermo() {
/*
* Make sure there is one and only one species in this phase.
*/
m_kk = nSpecies();
if (m_kk != 1) {
throw CanteraError("initThermo",
"stoichiometric substances may only contain one species.");
}
doublereal tmin = m_spthermo->minTemp();
doublereal tmax = m_spthermo->maxTemp();
if (tmin > 0.0) m_tmin = tmin;
if (tmax > 0.0) m_tmax = tmax;
/*
* Store the reference pressure in the variables for the class.
*/
m_p0 = refPressure();
/*
* Resize temporary arrays.
*/
int leng = 1;
m_h0_RT.resize(leng);
m_cp0_R.resize(leng);
m_s0_R.resize(leng);
/*
* Call the base class thermo initializer
*/
SingleSpeciesTP::initThermo();
}
/**
* setParameters:
*
* Generic routine that is used to set the parameters used
* by this model.
* C[0] = density of phase [ kg/m3 ]
*/
void StoichSubstanceSSTP::setParameters(int n, double * c) {
double rho = c[0];
setDensity(rho);
}
/**
* getParameters:
*
* Generic routine that is used to get the parameters used
* by this model.
* n = 1
* C[0] = density of phase [ kg/m3 ]
*/
void StoichSubstanceSSTP::getParameters(int &n, double * const c) {
double rho = density();
n = 1;
c[0] = rho;
}
/**
* Reads an xml data block for the parameters needed by this
* routine. eosdata is a reference to the xml thermo block, and looks
* like this:
*
* <phase id="stoichsolid" >
* <thermo model="StoichSubstance">
* <density units="g/cm3">3.52</density>
* </thermo>
* </phase>
*/
void StoichSubstanceSSTP::setParametersFromXML(const XML_Node& eosdata) {
eosdata._require("model","StoichSubstanceSSTP");
doublereal rho = getFloat(eosdata, "density", "-");
setDensity(rho);
}
}

305
Cantera/src/thermo/StoichSubstanceSSTP.h Normal file
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@ -0,0 +1,305 @@
/**
*
* @file StoichSubstanceSSTP.h
*
* Header file for the StoichSubstanceSSTP class
*/
/*
* Copywrite (2005) Sandia Corporation. Under the terms of
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
* U.S. Government retains certain rights in this software.
*/
/* $Author$
* $Date$
* $Revision$
*
*/
#ifndef CT_STOICHSUBSTANCESSTP_H
#define CT_STOICHSUBSTANCESSTP_H
#include "mix_defs.h"
#include "SingleSpeciesTP.h"
#include "SpeciesThermo.h"
namespace Cantera {
/**
* @ingroup thermoprops
*
* Class StoichSubstance represents a stoichiometric (fixed composition)
* incompressible substance.
*
*/
class StoichSubstanceSSTP : public SingleSpeciesTP {
public:
/**
* Default Constructor for the StoichSubstanceSSTP class
*/
StoichSubstanceSSTP();
/**
* Destructor for the routine (virtual)
*
*/
virtual ~StoichSubstanceSSTP();
/**
*
* @name Utilities
* @{
*/
/**
* Equation of state flag.
*
* Returns the value cStoichSubstance, defined in mix_defs.h.
*/
virtual int eosType() const;
/**
* @}
* @name Molar Thermodynamic Properties of the Solution
* @{
*/
/**
* @}
* @name Mechanical Equation of State
* @{
*/
/**
* Pressure. Units: Pa.
* For an incompressible substance, the density is independent
* of pressure. This method simply returns the stored
* pressure value.
*/
virtual doublereal pressure() const;
/**
* Set the pressure at constant temperature. Units: Pa.
* For an incompressible substance, the density is
* independent of pressure. Therefore, this method only
* stores the specified pressure value. It does not
* modify the density.
*/
virtual void setPressure(doublereal p);
/**
* The isothermal compressibility. Units: 1/Pa.
* The isothermal compressibility is defined as
* \f[
* \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T
* \f]
*/
virtual doublereal isothermalCompressibility() const;
/**
* The thermal expansion coefficient. Units: 1/K.
* The thermal expansion coefficient is defined as
*
* \f[
* \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P
* \f]
*/
virtual doublereal thermalExpansionCoeff() const ;
//@}
/**
* @}
* @name Activities, Standard States, and Activity Concentrations
*
* This section is largely handled by parent classes, since there
* is only one species. Therefore, the activity is equal to one.
* @{
*/
/**
* This method returns the array of generalized
* concentrations. For a stoichiomeetric substance, there is
* only one species, and the generalized concentration is 1.0.
*/
virtual void getActivityConcentrations(doublereal* c) const;
/**
* The standard concentration. This is defined as the concentration
* by which the generalized concentration is normalized to produce
* the activity.
*/
virtual doublereal standardConcentration(int k=0) const;
/**
* Returns the natural logarithm of the standard
* concentration of the kth species
*/
virtual doublereal logStandardConc(int k=0) const;
/**
* Get the array of chemical potentials at unit activity
* \f$ \mu^0_k \f$.
*
* For a stoichiometric substance, there is no activity term in
* the chemical potential expression, and therefore the
* standard chemical potential and the chemical potential
* are both equal to the molar Gibbs function.
*/
virtual void getStandardChemPotentials(doublereal* mu0) const;
/**
* Returns the units of the standard and generalized
* concentrations Note they have the same units, as their
* ratio is defined to be equal to the activity of the kth
* species in the solution, which is unitless.
*
* This routine is used in print out applications where the
* units are needed. Usually, MKS units are assumed throughout
* the program and in the XML input files.
*
* uA[0] = kmol units - default = 0
* uA[1] = m units - default = 0
* uA[2] = kg units - default = 0;
* uA[3] = Pa(pressure) units - default = 0;
* uA[4] = Temperature units - default = 0;
* uA[5] = time units - default = 0
*/
virtual void getUnitsStandardConc(double *uA, int k = 0,
int sizeUA = 6);
//@}
/// @name Partial Molar Properties of the Solution
///
/// These properties are handled by the parent class,
/// SingleSpeciesTP
//@{
//@}
/// @name Properties of the Standard State of the Species in the Solution
//@{
/**
* Get the nondimensional Enthalpy functions for the species
* at their standard states at the current
* <I>T</I> and <I>P</I> of the solution.
*/
virtual void getEnthalpy_RT(doublereal* hrt) const;
/**
* Get the array of nondimensional Entropy functions for the
* standard state species
* at the current <I>T</I> and <I>P</I> of the solution.
*/
virtual void getEntropy_R(doublereal* sr) const;
/**
* Get the nondimensional Gibbs functions for the species
* at their standard states of solution at the current T and P
* of the solution
*/
virtual void getGibbs_RT(doublereal* grt) const;
/**
* Get the nondimensional Gibbs functions for the standard
* state of the species at the current T and P.
*/
virtual void getCp_R(doublereal* cpr) const;
/**
* Molar internal energy. J/kmol. 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
* term \f$ P_0 \hat v\f$ is subtracted from the specified molar
* enthalpy to compute the molar internal energy.
*/
virtual void getIntEnergy_RT(doublereal* urt) const;
//@}
/// @name Thermodynamic Values for the Species Reference States
//@{
/**
* Returns the vector of nondimensional
* internal Energies of the reference state at the current temperature
* of the solution and the reference pressure for each species.
*/
virtual void getIntEnergy_RT_ref(doublereal *urt) const;
/*
* ---- Critical State Properties
*/
/// Critical temperature (K).
virtual doublereal critTemperature() const;
/// Critical pressure (Pa).
virtual doublereal critPressure() const;
/// Critical density (kg/m3).
virtual doublereal critDensity() const;
/*
* ---- Saturation Properties
*/
virtual doublereal satTemperature(doublereal p) const;
virtual doublereal satPressure(doublereal t) const;
virtual doublereal vaporFraction() const;
virtual void setState_Tsat(doublereal t, doublereal x);
virtual void setState_Psat(doublereal p, doublereal x);
/*
* @internal Initialize. This method is provided to allow
* subclasses to perform any initialization required after all
* species have been added. For example, it might be used to
* resize internal work arrays that must have an entry for
* each species. The base class implementation does nothing,
* and subclasses that do not require initialization do not
* need to overload this method. When importing a CTML phase
* description, this method is called just prior to returning
* from function importPhase.
*
* @see importCTML.cpp
*/
virtual void initThermo();
/*
* setParameters:
*
* Generic routine that is used to set the parameters used
* by this model.
* C[0] = density of phase [ kg/m3 ]
*/
virtual void setParameters(int n, double *c);
/*
* getParameters:
*
* Generic routine that is used to get the parameters used
* by this model.
* n = 1
* C[0] = density of phase [ kg/m3 ]
*/
virtual void getParameters(int &n, double * const c);
/*
* Reads an xml data block for the parameters needed by this
* routine. eosdata points to the thermo block, and looks
* like this:
*
* <phase id="stoichsolid" >
* <thermo model="StoichSubstance">
* <density units="g/cm3">3.52</density>
* </thermo>
* </phase>
*/
virtual void setParametersFromXML(const XML_Node& eosdata);
protected:
};
}
#endif