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Moved the getActivityConcentration() function and related

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functions up to the parent level, GibbsExcessVPSSTP
This commit is contained in:
Harry Moffat 2012-01-03 16:59:02 +00:00
parent 701bcc53b1
commit 89497de369
13 changed files with 62 additions and 553 deletions
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13
Cantera/src/thermo/GibbsExcessVPSSTP.cpp
View file

@ -213,16 +213,17 @@ namespace Cantera {
/*
* - Activities, Standard States, Activity Concentrations -----------
*/
void GibbsExcessVPSSTP::getActivityConcentrations(doublereal* c) const {
getActivities(c);
}
doublereal GibbsExcessVPSSTP::standardConcentration(int k) const {
err("standardConcentration");
return -1.0;
return 1.0;
}
doublereal GibbsExcessVPSSTP::logStandardConc(int k) const {
err("logStandardConc");
return -1.0;
return 0.0;
}
void GibbsExcessVPSSTP::getActivities(doublereal* ac) const {
@ -328,8 +329,8 @@ namespace Cantera {
*/
void GibbsExcessVPSSTP::getUnitsStandardConc(double *uA, int k, int sizeUA) const {
for (int i = 0; i < sizeUA; i++) {
if (i == 0) uA[0] = 1.0;
if (i == 1) uA[1] = -nDim();
if (i == 0) uA[0] = 0.0;
if (i == 1) uA[1] = 0.0;
if (i == 2) uA[2] = 0.0;
if (i == 3) uA[3] = 0.0;
if (i == 4) uA[4] = 0.0;

44
Cantera/src/thermo/GibbsExcessVPSSTP.h
View file

@ -74,7 +74,27 @@ namespace Cantera {
* fraction vector. That's one of its primary usages. In order to keep the mole fraction
* vector constant, all of the setState functions are redesigned at this layer.
*
* <H3> SetState Strategy </H3>
*
* <H3>
* Activity Concentrations: Relationship of %ThermoPhase to %Kinetics Expressions
* </H3>
*
* As explained in a similar discussion in the ThermoPhase class, the actual units used
* in kinetics expressions must be specified in the ThermoPhase class for the corresponding
* species. These units vary with the field of study. %Cantera uses the concept of
* activity concentrations to represent this. Activity concentrations are used directly
* in the expressions for kinetics. Standard concentrations are used as the multiplicative
* constant that takes the activity of a species and turns it into an activity concentration.
* Standard concentrations must not depend on the concentration of the species in the phase.
*
* Here we set a standard for the specification of the standard concentrations for this class
* and all child classes underneath it. We specify here that the standard concentration is
* equal to 1 for all species. Therefore, the activities appear directly in kinetics expressions
* involving species in underlying %GibbsExcessVPSSTP phases.
*
* <H3>
* SetState Strategy
* </H3>
*
* All setState functions that set the internal state of the ThermoPhase object are
* overloaded at this level, so that a current mole fraction vector is maintained within
@ -223,7 +243,24 @@ namespace Cantera {
* @{
*/
//! This method returns an array of generalized concentrations
/*!
* \f$ C^a_k\f$ are defined such that \f$ a_k = C^a_k /
* C^0_k, \f$ where \f$ C^0_k \f$ is a standard concentration
* defined below and \f$ a_k \f$ are activities used in the
* thermodynamic functions. These activity (or generalized)
* concentrations are used by kinetics manager classes to compute the forward and
* reverse rates of elementary reactions. Note that they may
* or may not have units of concentration --- they might be
* partial pressures, mole fractions, or surface coverages,
* for example.
*
* @param c Output array of generalized concentrations. The
* units depend upon the implementation of the
* reaction rate expressions within the phase.
*/
virtual void getActivityConcentrations(doublereal* c) const;
/**
@ -237,6 +274,9 @@ namespace Cantera {
* different sizes), this method may be called with an
* optional parameter indicating the species.
*
* The standard concentration for defaulted to 1. In other words
* the activity concentration is assumed to be 1.
*
* @param k species index. Defaults to zero.
*/
virtual doublereal standardConcentration(int k=0) const;

97
Cantera/src/thermo/IonsFromNeutralVPSSTP.cpp
View file

@ -323,109 +323,18 @@ namespace Cantera {
//err("not implemented");
//return 0.0;
}
//===========================================================================================================
/*
* - Activities, Standard States, Activity Concentrations -----------
*/
// This method returns an array of generalized concentrations
/*
* \f$ C^a_k\f$ are defined such that \f$ a_k = C^a_k /
* C^0_k, \f$ where \f$ C^0_k \f$ is a standard concentration
* defined below and \f$ a_k \f$ are activities used in the
* thermodynamic functions. These activity (or generalized)
* concentrations are used
* by kinetics manager classes to compute the forward and
* reverse rates of elementary reactions. Note that they may
* or may not have units of concentration --- they might be
* 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 {
getActivities(c);
}
//===========================================================================================================
void IonsFromNeutralVPSSTP::getDissociationCoeffs(vector_fp& coeffs,
vector_fp& charges, std::vector<int>& neutMolIndex) const {
coeffs = fm_neutralMolec_ions_;
charges = m_speciesCharge;
neutMolIndex = fm_invert_ionForNeutral;
}
// 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.
/*

83
Cantera/src/thermo/IonsFromNeutralVPSSTP.h
View file

@ -264,88 +264,6 @@ namespace Cantera {
* @{
*/
//! This method returns an array of generalized concentrations
/*!
* \f$ C^a_k\f$ are defined such that \f$ a_k = C^a_k /
* C^0_k, \f$ where \f$ C^0_k \f$ is a standard concentration
* defined below and \f$ a_k \f$ are activities used in the
* thermodynamic functions. These activity (or generalized)
* concentrations are used
* by kinetics manager classes to compute the forward and
* reverse rates of elementary reactions. Note that they may
* or may not have units of concentration --- they might be
* partial pressures, mole fractions, or surface coverages,
* for example.
*
* @param c Output array of generalized concentrations. The
* units depend upon the implementation of the
* reaction rate expressions within the phase.
*/
virtual void getActivityConcentrations(doublereal* c) const;
//! 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.
*
* 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;
//! 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.
/*!
@ -353,7 +271,6 @@ namespace Cantera {
*/
virtual void getActivityCoefficients(doublereal* ac) const;
//@}
/// @name Partial Molar Properties of the Solution

42
Cantera/src/thermo/MargulesVPSSTP.cpp
View file

@ -340,41 +340,7 @@ namespace Cantera {
* - Activities, Standard States, Activity Concentrations -----------
*/
// This method returns an array of generalized concentrations
/*
* \f$ C^a_k\f$ are defined such that \f$ a_k = C^a_k /
* C^0_k, \f$ where \f$ C^0_k \f$ is a standard concentration
* defined below and \f$ a_k \f$ are activities used in the
* thermodynamic functions. These activity (or generalized)
* concentrations are used
* by kinetics manager classes to compute the forward and
* reverse rates of elementary reactions. Note that they may
* or may not have units of concentration --- they might be
* 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 MargulesVPSSTP::getActivityConcentrations(doublereal* c) const {
getActivities(c);
}
doublereal MargulesVPSSTP::standardConcentration(int k) const {
//err("standardConcentration");
//return -1.0;
return 1.0;
}
doublereal MargulesVPSSTP::logStandardConc(int k) const {
//err("logStandardConc");
//return -1.0;
return 0.0;
}
//====================================================================================================================
// Get the array of non-dimensional molar-based ln activity coefficients at
// the current solution temperature, pressure, and solution concentration.
@ -1151,7 +1117,7 @@ namespace Cantera {
if (nParamsFound != 2) {
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies::excessEnthalpy for " + ispName
+ "::" + jspName,
"wrong number of params found");
"wrong number of params found. Need 2");
}
m_HE_b_ij[iSpot] = vParams[0];
m_HE_c_ij[iSpot] = vParams[1];
@ -1167,7 +1133,7 @@ namespace Cantera {
if (nParamsFound != 2) {
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies::excessEntropy for " + ispName
+ "::" + jspName,
"wrong number of params found");
"wrong number of params found. Need 2");
}
m_SE_b_ij[iSpot] = vParams[0];
m_SE_c_ij[iSpot] = vParams[1];
@ -1183,7 +1149,7 @@ namespace Cantera {
if (nParamsFound != 2) {
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies::excessVolume_Enthalpy for " + ispName
+ "::" + jspName,
"wrong number of params found");
"wrong number of params found. Need 2");
}
m_VHE_b_ij[iSpot] = vParams[0];
m_VHE_c_ij[iSpot] = vParams[1];
@ -1199,7 +1165,7 @@ namespace Cantera {
if (nParamsFound != 2) {
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies::excessVolume_Entropy for " + ispName
+ "::" + jspName,
"wrong number of params found");
"wrong number of params found. Need 2");
}
m_VSE_b_ij[iSpot] = vParams[0];
m_VSE_c_ij[iSpot] = vParams[1];

42
Cantera/src/thermo/MargulesVPSSTP.h
View file

@ -493,48 +493,6 @@ namespace Cantera {
* @{
*/
//! This method returns an array of generalized concentrations
/*!
* \f$ C^a_k\f$ are defined such that \f$ a_k = C^a_k /
* C^0_k, \f$ where \f$ C^0_k \f$ is a standard concentration
* defined below and \f$ a_k \f$ are activities used in the
* thermodynamic functions. These activity (or generalized)
* concentrations are used
* by kinetics manager classes to compute the forward and
* reverse rates of elementary reactions. Note that they may
* or may not have units of concentration --- they might be
* partial pressures, mole fractions, or surface coverages,
* for example.
*
* @param c Output array of generalized concentrations. The
* units depend upon the implementation of the
* reaction rate expressions within the phase.
*/
virtual void getActivityConcentrations(doublereal* c) const;
/**
* The standard concentration \f$ C^0_k \f$ used to normalize
* the 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 species index. Defaults to zero.
*/
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;
//! Get the array of non-dimensional molar-based ln activity coefficients at
//! the current solution temperature, pressure, and solution concentration.

44
Cantera/src/thermo/MixedSolventElectrolyte.cpp
View file

@ -329,52 +329,14 @@ namespace Cantera {
}
}
//====================================================================================================================
/*
* ------------ Molar Thermodynamic Properties ----------------------
*/
//====================================================================================================================
/*
* - Activities, Standard States, Activity Concentrations -----------
*/
// This method returns an array of generalized concentrations
/*
* \f$ C^a_k\f$ are defined such that \f$ a_k = C^a_k /
* C^0_k, \f$ where \f$ C^0_k \f$ is a standard concentration
* defined below and \f$ a_k \f$ are activities used in the
* thermodynamic functions. These activity (or generalized)
* concentrations are used
* by kinetics manager classes to compute the forward and
* reverse rates of elementary reactions. Note that they may
* or may not have units of concentration --- they might be
* 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 MixedSolventElectrolyte::getActivityConcentrations(doublereal* c) const {
getActivities(c);
}
doublereal MixedSolventElectrolyte::standardConcentration(int k) const {
//err("standardConcentration");
//return -1.0;
return 1.0;
}
doublereal MixedSolventElectrolyte::logStandardConc(int k) const {
//err("logStandardConc");
//return -1.0;
return 0.0;
}
//====================================================================================================================
// Get the array of non-dimensional molar-based activity coefficients at
// the current solution temperature, pressure, and solution concentration.
@ -394,7 +356,7 @@ namespace Cantera {
ac[k] = exp(lnActCoeff_Scaled_[k]);
}
}
//====================================================================================================================
/*
* ------------ Partial Molar Properties of the Solution ------------
*/

43
Cantera/src/thermo/MixedSolventElectrolyte.h
View file

@ -493,49 +493,6 @@ namespace Cantera {
* @{
*/
//! This method returns an array of generalized concentrations
/*!
* \f$ C^a_k\f$ are defined such that \f$ a_k = C^a_k /
* C^0_k, \f$ where \f$ C^0_k \f$ is a standard concentration
* defined below and \f$ a_k \f$ are activities used in the
* thermodynamic functions. These activity (or generalized)
* concentrations are used
* by kinetics manager classes to compute the forward and
* reverse rates of elementary reactions. Note that they may
* or may not have units of concentration --- they might be
* partial pressures, mole fractions, or surface coverages,
* for example.
*
* @param c Output array of generalized concentrations. The
* units depend upon the implementation of the
* reaction rate expressions within the phase.
*/
virtual void getActivityConcentrations(doublereal* c) const;
/**
* The standard concentration \f$ C^0_k \f$ used to normalize
* the 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 species index. Defaults to zero.
*/
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;
//! Get the array of non-dimensional molar-based activity coefficients at
//! the current solution temperature, pressure, and solution concentration.
/*!

34
Cantera/src/thermo/MolarityIonicVPSSTP.cpp
View file

@ -281,42 +281,10 @@ namespace Cantera {
/*
* ------------ Molar Thermodynamic Properties ----------------------
*/
//====================================================================================================================
/*
* - Activities, Standard States, Activity Concentrations -----------
*/
// This method returns an array of generalized concentrations
/*
* \f$ C^a_k\f$ are defined such that \f$ a_k = C^a_k /
* C^0_k, \f$ where \f$ C^0_k \f$ is a standard concentration
* defined below and \f$ a_k \f$ are activities used in the
* thermodynamic functions. These activity (or generalized)
* concentrations are used
* by kinetics manager classes to compute the forward and
* reverse rates of elementary reactions. Note that they may
* or may not have units of concentration --- they might be
* 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 MolarityIonicVPSSTP::getActivityConcentrations(doublereal* c) const {
getActivities(c);
}
//====================================================================================================================
doublereal MolarityIonicVPSSTP::standardConcentration(int k) const {
return -1.0;
}
//====================================================================================================================
doublereal MolarityIonicVPSSTP::logStandardConc(int k) const {
return 0.0;
}
//====================================================================================================================
// Get the array of non-dimensional molar-based activity coefficients at
// the current solution temperature, pressure, and solution concentration.

48
Cantera/src/thermo/MolarityIonicVPSSTP.h
View file

@ -228,49 +228,6 @@ namespace Cantera {
* @{
*/
//! This method returns an array of generalized concentrations
/*!
* \f$ C^a_k\f$ are defined such that \f$ a_k = C^a_k /
* C^0_k, \f$ where \f$ C^0_k \f$ is a standard concentration
* defined below and \f$ a_k \f$ are activities used in the
* thermodynamic functions. These activity (or generalized)
* concentrations are used
* by kinetics manager classes to compute the forward and
* reverse rates of elementary reactions. Note that they may
* or may not have units of concentration --- they might be
* partial pressures, mole fractions, or surface coverages,
* for example.
*
* @param c Output array of generalized concentrations. The
* units depend upon the implementation of the
* reaction rate expressions within the phase.
*/
virtual void getActivityConcentrations(doublereal* c) const;
/**
* The standard concentration \f$ C^0_k \f$ used to normalize
* the 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 species index. Defaults to zero.
*/
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;
//! Get the array of non-dimensional molar-based ln activity coefficients at
//! the current solution temperature, pressure, and solution concentration.
/*!
@ -278,11 +235,6 @@ namespace Cantera {
*/
virtual void getLnActivityCoefficients(doublereal* ac) const;
//@}
/// @name Partial Molar Properties of the Solution
//@{

40
Cantera/src/thermo/PhaseCombo_Interaction.cpp
View file

@ -342,51 +342,13 @@ namespace Cantera {
}
}
//====================================================================================================================
/*
* ------------ Molar Thermodynamic Properties ----------------------
*/
//====================================================================================================================
/*
* - Activities, Standard States, Activity Concentrations -----------
*/
// This method returns an array of generalized concentrations
/*
* \f$ C^a_k\f$ are defined such that \f$ a_k = C^a_k /
* C^0_k, \f$ where \f$ C^0_k \f$ is a standard concentration
* defined below and \f$ a_k \f$ are activities used in the
* thermodynamic functions. These activity (or generalized)
* concentrations are used
* by kinetics manager classes to compute the forward and
* reverse rates of elementary reactions. Note that they may
* or may not have units of concentration --- they might be
* 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 PhaseCombo_Interaction::getActivityConcentrations(doublereal* c) const {
getActivities(c);
}
//====================================================================================================================
doublereal PhaseCombo_Interaction::standardConcentration(int k) const {
//err("standardConcentration");
//return -1.0;
return 1.0;
}
//====================================================================================================================
doublereal PhaseCombo_Interaction::logStandardConc(int k) const {
//err("logStandardConc");
//return -1.0;
return 0.0;
}
//====================================================================================================================
// Get the array of non-dimensional molar-based activity coefficients at
// the current solution temperature, pressure, and solution concentration.

42
Cantera/src/thermo/RedlichKisterVPSSTP.cpp
View file

@ -334,53 +334,13 @@ namespace Cantera {
}
//====================================================================================================================
/*
* ------------ Molar Thermodynamic Properties ----------------------
*/
//====================================================================================================================
/*
* - Activities, Standard States, Activity Concentrations -----------
*/
// This method returns an array of generalized concentrations
/*
* \f$ C^a_k\f$ are defined such that \f$ a_k = C^a_k /
* C^0_k, \f$ where \f$ C^0_k \f$ is a standard concentration
* defined below and \f$ a_k \f$ are activities used in the
* thermodynamic functions. These activity (or generalized)
* concentrations are used
* by kinetics manager classes to compute the forward and
* reverse rates of elementary reactions. Note that they may
* or may not have units of concentration --- they might be
* 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 RedlichKisterVPSSTP::getActivityConcentrations(doublereal* c) const {
getActivities(c);
}
//====================================================================================================================
doublereal RedlichKisterVPSSTP::standardConcentration(int k) const {
//err("standardConcentration");
//return -1.0;
return 1.0;
}
//====================================================================================================================
doublereal RedlichKisterVPSSTP::logStandardConc(int k) const {
//err("logStandardConc");
//return -1.0;
return 0.0;
}
//====================================================================================================================
// Get the array of non-dimensional molar-based activity coefficients at
// the current solution temperature, pressure, and solution concentration.

43
Cantera/src/thermo/RedlichKisterVPSSTP.h
View file

@ -490,49 +490,6 @@ namespace Cantera {
* @{
*/
//! This method returns an array of generalized concentrations
/*!
* \f$ C^a_k\f$ are defined such that \f$ a_k = C^a_k /
* C^0_k, \f$ where \f$ C^0_k \f$ is a standard concentration
* defined below and \f$ a_k \f$ are activities used in the
* thermodynamic functions. These activity (or generalized)
* concentrations are used
* by kinetics manager classes to compute the forward and
* reverse rates of elementary reactions. Note that they may
* or may not have units of concentration --- they might be
* partial pressures, mole fractions, or surface coverages,
* for example.
*
* @param c Output array of generalized concentrations. The
* units depend upon the implementation of the
* reaction rate expressions within the phase.
*/
virtual void getActivityConcentrations(doublereal* c) const;
/**
* The standard concentration \f$ C^0_k \f$ used to normalize
* the 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 species index. Defaults to zero.
*/
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;
//! Get the array of non-dimensional molar-based ln activity coefficients at
//! the current solution temperature, pressure, and solution concentration.
/*!