379 lines
12 KiB
C++
379 lines
12 KiB
C++
/**
|
|
* @file StoichSubstance.h
|
|
* This file contains the class declarations for the StoichSubstance
|
|
* ThermoPhase class.
|
|
*/
|
|
|
|
// Copyright 2001 California Institute of Technology
|
|
|
|
#ifndef CT_STOICHSUBSTANCE_H
|
|
#define CT_STOICHSUBSTANCE_H
|
|
|
|
#include "mix_defs.h"
|
|
#include "ThermoPhase.h"
|
|
#include "SpeciesThermo.h"
|
|
|
|
namespace Cantera
|
|
{
|
|
|
|
/**
|
|
* @ingroup thermoprops
|
|
*
|
|
* Class StoichSubstance represents a stoichiometric (fixed composition)
|
|
* incompressible substance.
|
|
* \nosubgrouping
|
|
*/
|
|
class StoichSubstance : public ThermoPhase
|
|
{
|
|
public:
|
|
//! Default empty constructor
|
|
StoichSubstance();
|
|
|
|
//! Copy Constructor
|
|
/*!
|
|
* Copy constructor for the object. Constructed
|
|
* object will be a clone of this object, but will
|
|
* also own all of its data.
|
|
* This is a wrapper around the assignment operator
|
|
*
|
|
* @param right Object to be copied.
|
|
*/
|
|
StoichSubstance(const StoichSubstance& right);
|
|
|
|
//! Assignment operator
|
|
/*!
|
|
* Assignment operator for the object. Constructed
|
|
* object will be a clone of this object, but will
|
|
* also own all of its data.
|
|
*
|
|
* @param right Object to be copied.
|
|
*/
|
|
StoichSubstance& operator=(const StoichSubstance& right);
|
|
|
|
//! Duplicator from the %ThermoPhase parent class
|
|
/*
|
|
* Given a pointer to a %ThermoPhase object, this function will
|
|
* duplicate the %ThermoPhase object and all underlying structures.
|
|
* This is basically a wrapper around the copy constructor.
|
|
*
|
|
* @return returns a pointer to a %ThermoPhase
|
|
*/
|
|
ThermoPhase* duplMyselfAsThermoPhase() const;
|
|
|
|
/**
|
|
* Equation of state flag. Returns the value cStoichSubstance,
|
|
* defined in mix_defs.h.
|
|
*/
|
|
virtual int eosType() const {
|
|
return cStoichSubstance;
|
|
}
|
|
|
|
//! @name Molar Thermodynamic Properties 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.
|
|
*/
|
|
virtual doublereal enthalpy_mole() 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 doublereal intEnergy_mole() const;
|
|
|
|
/**
|
|
* Molar entropy. Units: J/kmol/K. For an incompressible,
|
|
* stoichiometric substance, the molar entropy depends only on
|
|
* the temperature.
|
|
*/
|
|
virtual doublereal entropy_mole() const;
|
|
|
|
/**
|
|
* Molar gibbs Function. Units: J/kmol. This is determined
|
|
* from the molar enthalpy and entropy functions.
|
|
*/
|
|
virtual doublereal gibbs_mole() const;
|
|
|
|
/**
|
|
* Molar heat capacity at constant pressure. Units: J/kmol/K.
|
|
* For an incompressible substance, \f$ \hat c_p = \hat c_v\f$.
|
|
*/
|
|
virtual doublereal cp_mole() const;
|
|
|
|
/**
|
|
* Molar heat capacity at constant volume. Units: J/kmol/K.
|
|
* For an incompressible substance, \f$ \hat c_p = \hat c_v\f$.
|
|
*/
|
|
virtual doublereal cv_mole() const;
|
|
|
|
//! @}
|
|
//! @name Mechanical Equation of State
|
|
//! @{
|
|
|
|
//! Report the Pressure. Units: Pa.
|
|
/*!
|
|
* For an incompressible substance, the density is independent
|
|
* of pressure. This method simply returns the stored
|
|
* pressure value.
|
|
*/
|
|
virtual doublereal pressure() const;
|
|
|
|
//! Set the pressure at constant temperature. Units: Pa.
|
|
/*!
|
|
* For an incompressible substance, the density is
|
|
* independent of pressure. Therefore, this method only
|
|
* stores the specified pressure value. It does not
|
|
* modify the density.
|
|
*
|
|
* @param p Pressure (units - Pa)
|
|
*/
|
|
virtual void setPressure(doublereal p);
|
|
|
|
//! @}
|
|
//! @name Chemical Potentials and Activities
|
|
//! @{
|
|
|
|
/**
|
|
* This method returns the array of generalized
|
|
* concentrations. For a stoichiometric substance, there is
|
|
* only one species, and the generalized concentration is 1.0.
|
|
*/
|
|
virtual void getActivityConcentrations(doublereal* c) const;
|
|
|
|
/**
|
|
* The standard concentration. This is defined as the concentration
|
|
* by which the generalized concentration is normalized to produce
|
|
* the activity.
|
|
*/
|
|
virtual doublereal standardConcentration(size_t k=0) const;
|
|
|
|
/**
|
|
* Returns the natural logarithm of the standard
|
|
* concentration of the kth species
|
|
*/
|
|
virtual doublereal logStandardConc(size_t k=0) const;
|
|
|
|
/**
|
|
* Get the array of chemical potentials at unit activity
|
|
* \f$ \mu^0_k \f$.
|
|
*
|
|
* For a stoichiometric substance, there is no activity term in
|
|
* the chemical potential expression, and therefore the
|
|
* standard chemical potential and the chemical potential
|
|
* are both equal to the molar Gibbs function.
|
|
*/
|
|
virtual void getStandardChemPotentials(doublereal* mu0) const;
|
|
|
|
/**
|
|
* Returns the units of the standard and generalized
|
|
* concentrations. Note they have the same units, as their
|
|
* ratio is defined to be equal to the activity of the kth
|
|
* species in the solution, which is unitless.
|
|
*
|
|
* This routine is used in print out applications where the
|
|
* units are needed. Usually, MKS units are assumed throughout
|
|
* the program and in the XML input files.
|
|
*
|
|
* uA[0] = kmol units - default = 0
|
|
* uA[1] = m units - default = 0
|
|
* uA[2] = kg units - default = 0;
|
|
* uA[3] = Pa(pressure) units - default = 0;
|
|
* uA[4] = Temperature units - default = 0;
|
|
* uA[5] = time units - default = 0
|
|
* @deprecated
|
|
*/
|
|
virtual void getUnitsStandardConc(double* uA, int k = 0,
|
|
int sizeUA = 6) const;
|
|
|
|
//@}
|
|
/// @name Partial Molar Properties of the Solution
|
|
//@{
|
|
|
|
/**
|
|
* Get the array of non-dimensional chemical potentials
|
|
* \f$ \mu_k / \hat R T \f$.
|
|
*/
|
|
virtual void getChemPotentials_RT(doublereal* mu) const;
|
|
|
|
/**
|
|
* For a stoichiometric substance, there is only one species.
|
|
* This method returns the molar gibbs function in the
|
|
* first element of array \c mu.
|
|
*/
|
|
virtual void getChemPotentials(doublereal* mu) const;
|
|
|
|
/**
|
|
* Get the species electrochemical potentials. Units: J/kmol.
|
|
* This method adds a term \f$ Fz_k \phi_k \f$ to the
|
|
* to each chemical potential.
|
|
*/
|
|
void getElectrochemPotentials(doublereal* mu) const;
|
|
|
|
/**
|
|
* Returns an array of partial molar enthalpies for the species
|
|
* in the mixture.
|
|
* Units (J/kmol)
|
|
*/
|
|
virtual void getPartialMolarEnthalpies(doublereal* hbar) const;
|
|
|
|
/**
|
|
* Returns an array of partial molar entropies of the species in the
|
|
* solution. Units: J/kmol/K.
|
|
*/
|
|
virtual void getPartialMolarEntropies(doublereal* sbar) const;
|
|
|
|
/**
|
|
* returns an array of partial molar volumes of the species
|
|
* in the solution. Units: m^3 kmol-1.
|
|
*/
|
|
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
|
|
|
//@}
|
|
/// @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 Enthalpy 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 Gibbs functions for the standard
|
|
//! state of the species at the current <I>T</I> and <I>P</I> of the solution
|
|
/*!
|
|
* Units are Joules/kmol
|
|
* @param gpure Output vector of standard state gibbs free energies
|
|
* Length: m_kk.
|
|
*/
|
|
virtual void getPureGibbs(doublereal* gpure) const;
|
|
|
|
/**
|
|
* Get the nondimensional Heat Capacities at constant
|
|
* pressure for the standard state of the species
|
|
* at the current T and P.
|
|
*/
|
|
virtual void getCp_R(doublereal* cpr) const;
|
|
|
|
/**
|
|
* Get the standard volumes for the standard state of the species
|
|
* at the current T and P
|
|
*/
|
|
virtual void getStandardVolumes(doublereal* vol) const;
|
|
|
|
//@}
|
|
/// @name 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.
|
|
*
|
|
* This function fills in its one entry in hrt[] by calling
|
|
* the underlying species thermo function for the
|
|
* dimensionless enthalpy.
|
|
*/
|
|
virtual void getEnthalpy_RT_ref(doublereal* hrt) const;
|
|
|
|
#ifdef H298MODIFY_CAPABILITY
|
|
|
|
virtual void modifyOneHf298SS(const size_t& k, const doublereal Hf298New) {
|
|
m_spthermo->modifyOneHf298(k, Hf298New);
|
|
m_tlast += 0.0001234;
|
|
}
|
|
#endif
|
|
/**
|
|
* Returns the vector of nondimensional
|
|
* enthalpies of the reference state at the current temperature
|
|
* of the solution and the reference pressure for the species.
|
|
*
|
|
* This function fills in its one entry in hrt[] by calling
|
|
* the underlying species thermo function for the
|
|
* dimensionless gibbs free energy, calculated from the
|
|
* dimensionless enthalpy and entropy.
|
|
*/
|
|
virtual void getGibbs_RT_ref(doublereal* grt) const;
|
|
|
|
/**
|
|
* 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
|
|
*
|
|
* This function fills in its one entry in g[] by calling
|
|
* the underlying species thermo functions for the
|
|
* gibbs free energy, calculated from enthalpy and the
|
|
* entropy, and the multiplying by RT.
|
|
*/
|
|
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.
|
|
*
|
|
* This function fills in its one entry in hrt[] by calling
|
|
* the underlying species thermo function for the
|
|
* dimensionless entropy.
|
|
*/
|
|
virtual void getEntropy_R_ref(doublereal* er) const;
|
|
|
|
//! Returns the vector of nondimensional
|
|
//! constant pressure heat capacities of the reference state
|
|
//! at the current temperature of the solution
|
|
//! and reference pressure for each species.
|
|
/*!
|
|
* @param cprt Output vector of nondimensional reference state
|
|
* heat capacities at constant pressure for the species.
|
|
* Length: m_kk
|
|
*/
|
|
virtual void getCp_R_ref(doublereal* cprt) const;
|
|
//! @}
|
|
|
|
virtual void initThermo();
|
|
|
|
virtual void setParameters(int n, double* const c);
|
|
|
|
virtual void getParameters(int& n, double* const c) const;
|
|
|
|
virtual void setParametersFromXML(const XML_Node& eosdata);
|
|
|
|
protected:
|
|
doublereal m_press;
|
|
doublereal m_p0;
|
|
|
|
mutable doublereal m_tlast;
|
|
mutable vector_fp m_h0_RT;
|
|
mutable vector_fp m_cp0_R;
|
|
mutable vector_fp m_s0_R;
|
|
|
|
private:
|
|
void _updateThermo() const;
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|