research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

Added a routine to the ThermoPhase specification: activityConvention().

Browse source 
This has a default value of molar-based. The other option is molality
based.
This commit is contained in:
Harry Moffat 2005-10-21 16:18:39 +00:00
parent f0588ae816
commit 593c6b4aeb
2 changed files with 76 additions and 47 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

8
Cantera/src/ThermoPhase.cpp
View file

@ -23,6 +23,10 @@
namespace Cantera {
int ThermoPhase::activityConvention() const {
return cAC_CONVENTION_MOLAR;
}
void ThermoPhase::getActivities(doublereal* a) {
getActivityConcentrations(a);
int nsp = nSpecies();
@ -230,7 +234,3 @@ namespace Cantera {
}
}

115
Cantera/src/ThermoPhase.h
View file

@ -22,6 +22,9 @@
namespace Cantera {
const int cAC_CONVENTION_MOLAR = 0;
const int cAC_CONVENTION_MOLALITY = 1;
class XML_Node;
@ -194,7 +197,6 @@ namespace Cantera {
err("setPressure");
}
/**
* The isothermal compressibility. Units: 1/Pa.
* The isothermal compressibility is defined as
@ -207,7 +209,6 @@ namespace Cantera {
err("isothermalCompressibility"); return -1.0;
}
/**
* The volumetric thermal expansion coefficient. Units: 1/K.
* The thermal expansion coefficient is defined as
@ -235,29 +236,6 @@ namespace Cantera {
//@{
*/
// /**
// * Set the potential energy of species k to pe.
// * Units: J/kmol.
// * This function must be reimplemented in inherited classes
// * of ThermoPhase.
// @deprecated
// */
// virtual void setPotentialEnergy(int k, doublereal pe) {
// deprecatedMethod("ThermoPhase","setPotentialEnergy","none");
// err("setPotentialEnergy");
// }
// /**
// * Get the potential energy of species k.
// * Units: J/kmol.
// * This function must be reimplemented in inherited classes
// * of ThermoPhase.
// * @deprecated
// */
// virtual doublereal potentialEnergy(int k) const {
// deprecatedMethod("ThermoPhase","potentialEnergy","none");
// return err("potentialEnergy");
// }
/**
* Set the electric potential of this phase (V).
@ -274,17 +252,38 @@ namespace Cantera {
/**
* @}
* @name Chemical Potentials and Activities
* @name Activities, Standard States, 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,P) +
* \hat R T \log a_k. \f] The quantity \f$\mu_k^0(T,P)\f$ is
* the chemical potential at unit activity, which depends on
* temperature and pressure, but not on composition. The
* the standard chemical potential at unit activity,
* which depends on temperature and pressure,
* but not on composition. The
* activity is dimensionless.
* @{
*/
/**
* This method returns the convention used in specification
* of the activities, of which there are currently two, molar-
* and molality-based conventions.
*
* Currently, there are two activity conventions:
* - Molar-based activities
* Unit activity of species at either a hypothetical pure
* solution of the species or at a hypothetical
* pure ideal solution at infinite dilution
* cAC_CONVENTION_MOLAR 0
* - default
*
* - Molality-based acvtivities
* (unit activity of solutes at a hypothetical 1 molal
* solution referenced to infinite dilution at all
* pressures and temperatures).
* cAC_CONVENTION_MOLALITY 1
*/
virtual int activityConvention() const;
/**
* This method returns an array of generalized concentrations
@ -401,10 +400,14 @@ namespace Cantera {
}
}
/*
* Return a vector of activities.
*/
void getActivities(doublereal* a);
/**
* Get the array of non-dimensional activity coefficients at
* Get the array of non-dimensional molar-based
* activity coefficients at
* the current solution temperature, pressure, and
* solution concentration.
*/
@ -416,7 +419,6 @@ namespace Cantera {
}
}
/**
* Get the species partial molar enthalpies. Units: J/kmol.
*/
@ -431,6 +433,13 @@ namespace Cantera {
err("getPartialMolarEntropies");
}
/**
* Get the species partial molar enthalpies. Units: J/kmol.
*/
virtual void getPartialMolarIntEnergies(doublereal* ubar) const {
err("getPartialMolarIntEnergies");
}
/**
* Get the species partial molar volumes. Units: m^3/kmol.
*/
@ -477,13 +486,22 @@ namespace Cantera {
err("getPureGibbs");
}
/**
* Returns the vector of nondimensional
* internal Energies of the standard state at the current temperature
* and pressure of the solution for each species.
*/
virtual void getIntEnergy_RT(doublereal *urt) const {
err("getIntEnergy_RT");
}
/**
* 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 {
err("getCp_RT");
err("getCp_R");
}
/**
@ -507,7 +525,7 @@ namespace Cantera {
* of the solution and the reference pressure for the species.
*/
virtual void getEnthalpy_RT_ref(doublereal *hrt) const {
err("enthalpy_RT_ref");
err("getEnthalpy_RT_ref");
}
/**
@ -516,7 +534,7 @@ namespace Cantera {
* of the solution and the reference pressure for the species.
*/
virtual void getGibbs_RT_ref(doublereal *grt) const {
err("gibbs_RT_ref");
err("getGibbs_RT_ref");
}
/**
@ -525,27 +543,36 @@ 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 {
err("getGibbs_ref");
}
/**
* Returns the vector of nondimensional
* entropies of the reference state at the current temperature
* of the solution and the reference pressure for the species.
* of the solution and the reference pressure for each species.
*/
virtual void getEntropy_R_ref(doublereal *er) const {
err("entropy_R_ref");
err("getEntropy_R_ref");
}
/**
* 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 {
err("getIntEnergy_RT_ref");
}
/**
* Returns the vector of nondimensional
* constant pressure heat capacities of the reference state
* at the current temperature of the solution
* and reference pressure for the species.
* and reference pressure for each species.
*/
virtual void getCp_R_ref(doublereal *cprt) const {
err("cp_R_ref()");
err("getCp_R_ref()");
}
@ -557,6 +584,7 @@ namespace Cantera {
//////////////////////////////////////////////////////
/**
* @}
* @name Specific Properties
* @{
*/
@ -693,11 +721,8 @@ namespace Cantera {
}
//@}
//---------------------------------------------------------
/// @name Critical state properties.
/// @name Critical State Properties.
/// These methods are only implemented by some subclasses, and may
/// be moved out of ThermoPhase at a later date.
@ -872,6 +897,10 @@ namespace Cantera {
/// Pointer to the species thermodynamic property manager
SpeciesThermo* m_spthermo;
/// Pointer to the XML tree containing the species
/// data for this phase. This is used to access data needed to
/// construct the transport manager and other properties
/// later in the initialization process.
const XML_Node* m_speciesData;
/// Index number