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Added getActivityConcentrations, standardConcentration, logStandarConc to MargulesVPSSTP so it can be used in reactions

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Christopher Lueth 2010-06-22 20:42:49 +00:00
parent 1f2afb41e2
commit 63aadd5ab0
2 changed files with 47 additions and 5 deletions
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33
Cantera/src/thermo/MargulesVPSSTP.cpp
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@ -340,15 +340,40 @@ 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;
//err("standardConcentration");
//return -1.0;
return 1.0;
}
doublereal MargulesVPSSTP::logStandardConc(int k) const {
err("logStandardConc");
return -1.0;
//err("logStandardConc");
//return -1.0;
return 0.0;
}
// Get the array of non-dimensional molar-based activity coefficients at

19
Cantera/src/thermo/MargulesVPSSTP.h
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@ -474,7 +474,24 @@ 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;
/**