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Specified the standard concentration for this

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system so that I can do kinetics with the ThermoPhase object.
For molten salts, we're going with a standard concentration
of 1.0, until there is an argument otherwise. This means
that the kinetics objects, homogeneous and heterogeneous,
 will treat the molten salts as unitless.
This commit is contained in:
Harry Moffat 2009-09-02 22:45:21 +00:00
parent bf97d0f90a
commit 8b728ad95c
3 changed files with 129 additions and 32 deletions
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85
Cantera/src/thermo/IonsFromNeutralVPSSTP.cpp
View file

@ -292,14 +292,84 @@ namespace Cantera {
* partial pressures, mole fractions, or surface coverages,
* for example.
*
* Here we define the activity concentrations as equal
* to the activities, because the standard concentration is 1.
*
* @param c Output array of generalized concentrations. The
* units depend upon the implementation of the
* reaction rate expressions within the phase.
*/
void IonsFromNeutralVPSSTP::getActivityConcentrations(doublereal* c) const {
err("");
getActivities(c);
}
// Return the standard concentration for the kth species
/*
* The standard concentration \f$ C^0_k \f$ used to normalize
* the activity (i.e., generalized) concentration. In many cases, this quantity
* will be the same for all species in a phase - for example,
* for an ideal gas \f$ C^0_k = P/\hat R T \f$. For this
* reason, this method returns a single value, instead of an
* array. However, for phases in which the standard
* concentration is species-specific (e.g. surface species of
* different sizes), this method may be called with an
* optional parameter indicating the species.
*
* @param k Optional parameter indicating the species. The default
* is to assume this refers to species 0.
* @return
* Returns the standard concentration. The units are by definition
* dependent on the ThermoPhase and kinetics manager representation.
*/
doublereal IonsFromNeutralVPSSTP::standardConcentration(int k) const {
return 1.0;
}
// Natural logarithm of the standard concentration of the kth species.
/*
* @param k index of the species (defaults to zero)
*/
doublereal IonsFromNeutralVPSSTP::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.
*
* The base %ThermoPhase class assigns the default quantities
* of (kmol/m3) for all species.
* Inherited classes are responsible for overriding the default
* values if necessary.
*
* @param uA Output vector containing the units
* 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
* @param k species index. Defaults to 0.
* @param sizeUA output int containing the size of the vector.
* Currently, this is equal to 6.
*/
void IonsFromNeutralVPSSTP::getUnitsStandardConc(double *uA, int k,
int sizeUA) const {
uA[0] = 0;
uA[1] = 0;
uA[2] = 0;
uA[3] = 0;
uA[4] = 0;
uA[5] = 0;
}
// Get the array of non-dimensional molar-based activity coefficients at
// the current solution temperature, pressure, and solution concentration.
/*
@ -325,17 +395,6 @@ namespace Cantera {
}
}
doublereal IonsFromNeutralVPSSTP::standardConcentration(int k) const {
err("standardConcentration");
return -1.0;
}
doublereal IonsFromNeutralVPSSTP::logStandardConc(int k) const {
err("logStandardConc");
return -1.0;
}
/*
* --------- Partial Molar Properties of the Solution -------------------------------
*/

74
Cantera/src/thermo/IonsFromNeutralVPSSTP.h
View file

@ -268,17 +268,10 @@ namespace Cantera {
*/
virtual void getActivityConcentrations(doublereal* c) const;
//! Get the array of non-dimensional molar-based activity coefficients at
//! the current solution temperature, pressure, and solution concentration.
//! Return the standard concentration for the kth species
/*!
* @param ac Output vector of activity coefficients. Length: m_kk.
*/
virtual void getActivityCoefficients(doublereal* ac) const;
/**
* The standard concentration \f$ C^0_k \f$ used to normalize
* the generalized concentration. In many cases, this quantity
* the activity (i.e., generalized) concentration. In many cases, this quantity
* will be the same for all species in a phase - for example,
* for an ideal gas \f$ C^0_k = P/\hat R T \f$. For this
* reason, this method returns a single value, instead of an
@ -287,20 +280,65 @@ namespace Cantera {
* different sizes), this method may be called with an
* optional parameter indicating the species.
*
* @param k species index. Defaults to zero.
* Here we define the standard concentration as being equal to 1.0.
* Therefore, the kinetics operators will be dealing in unitless
* activities for all kinetics expressions involving the molten
* salts. This assignment is subject to further assessment.
*
* @param k Optional parameter indicating the species. The default
* is to assume this refers to species 0.
* @return
* Returns the standard concentration. The units are by definition
* dependent on the ThermoPhase and kinetics manager representation.
*/
virtual doublereal standardConcentration(int k=0) const;
/**
* Returns the natural logarithm of the standard
* concentration of the kth species
*
* @param k species index
*/
virtual doublereal logStandardConc(int k=0) const;
//! Natural logarithm of the standard concentration of the kth species.
/*!
* @param k index of the species (defaults to zero)
*/
virtual doublereal logStandardConc(int k=0) 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.
*
* The base %ThermoPhase class assigns the default quantities
* of (kmol/m3) for all species.
* Inherited classes are responsible for overriding the default
* values if necessary.
*
* @param uA Output vector containing the units
* 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
* @param k species index. Defaults to 0.
* @param sizeUA output int containing the size of the vector.
* Currently, this is equal to 6.
*/
virtual void getUnitsStandardConc(double *uA, int k = 0,
int sizeUA = 6) const;
//! Get the array of non-dimensional molar-based activity coefficients at
//! the current solution temperature, pressure, and solution concentration.
/*!
* @param ac Output vector of activity coefficients. Length: m_kk.
*/
virtual void getActivityCoefficients(doublereal* ac) const;
//@}
/// @name Partial Molar Properties of the Solution

2
Cantera/src/thermo/ThermoPhase.h
View file

@ -1029,7 +1029,7 @@ namespace Cantera {
* @param k Optional parameter indicating the species. The default
* is to assume this refers to species 0.
* @return
* Returns the standard Concentration. The units are by definition
* Returns the standard concentration. The units are by definition
* dependent on the ThermoPhase and kinetics manager representation.
*/
virtual doublereal standardConcentration(int k=0) const {