Added getStandardVolumes_ref() to ThermoPhase.h
I had started to put similar routines in in child routines, but it deserves to be here to fill out the suite. Added DebyeHuckel to doxygen - unfinished. took out getSpeciesMolarVolume() from DebyeHuckel.
This commit is contained in:
Harry Moffat
parent
4f8d4268bf
commit
a4f1ab3d74
5 changed files with 246 additions and 98 deletions
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@ -701,17 +701,17 @@ namespace Cantera {
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err("getCp_R");
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}
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//! Get the molar volumes of the species standard states at the current
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//! <I>T</I> and <I>P</I> of the solution.
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/*!
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* units = m^3 / kmol
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*
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* @param vol Output vector containing the standard state volumes.
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* Length: m_kk.
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*/
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virtual void getStandardVolumes(doublereal *vol) const {
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err("getStandardVolumes");
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}
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//! Get the molar volumes of the species standard states at the current
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//! <I>T</I> and <I>P</I> of the solution.
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/*!
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* units = m^3 / kmol
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*
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* @param vol Output vector containing the standard state volumes.
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* Length: m_kk.
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*/
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virtual void getStandardVolumes(doublereal *vol) const {
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err("getStandardVolumes");
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}
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//@}
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/// @name Thermodynamic Values for the Species Reference States
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@ -793,62 +793,73 @@ namespace Cantera {
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err("getCp_R_ref()");
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}
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//! Get the molar volumes of the species reference states at the current
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//! <I>T</I> and <I>P_ref</I> of the solution.
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/*!
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* units = m^3 / kmol
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*
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* @param vol Output vector containing the standard state volumes.
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* Length: m_kk.
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*/
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virtual void getStandardVolumes_ref(doublereal *vol) const {
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err("getStandardVolumes_ref");
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}
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///////////////////////////////////////////////////////
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//
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// The methods below are not virtual, and should not
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// be overloaded.
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//
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//////////////////////////////////////////////////////
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/**
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* @}
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* @name Specific Properties
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* @{
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*/
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///////////////////////////////////////////////////////
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//
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// The methods below are not virtual, and should not
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// be overloaded.
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//
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//////////////////////////////////////////////////////
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/**
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* @}
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* @name Specific Properties
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* @{
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*/
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/**
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* Specific enthalpy. Units: J/kg.
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*/
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doublereal enthalpy_mass() const {
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return enthalpy_mole()/meanMolecularWeight();
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}
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/**
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* Specific enthalpy. Units: J/kg.
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*/
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doublereal enthalpy_mass() const {
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return enthalpy_mole()/meanMolecularWeight();
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}
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/**
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* Specific internal energy. Units: J/kg.
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*/
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doublereal intEnergy_mass() const {
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return intEnergy_mole()/meanMolecularWeight();
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}
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/**
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* Specific internal energy. Units: J/kg.
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*/
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doublereal intEnergy_mass() const {
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return intEnergy_mole()/meanMolecularWeight();
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}
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/**
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* Specific entropy. Units: J/kg/K.
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*/
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doublereal entropy_mass() const {
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return entropy_mole()/meanMolecularWeight();
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}
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/**
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* Specific entropy. Units: J/kg/K.
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*/
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doublereal entropy_mass() const {
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return entropy_mole()/meanMolecularWeight();
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}
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/**
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* Specific Gibbs function. Units: J/kg.
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*/
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doublereal gibbs_mass() const {
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return gibbs_mole()/meanMolecularWeight();
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}
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/**
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* Specific Gibbs function. Units: J/kg.
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*/
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doublereal gibbs_mass() const {
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return gibbs_mole()/meanMolecularWeight();
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}
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/**
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* Specific heat at constant pressure. Units: J/kg/K.
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*/
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doublereal cp_mass() const {
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return cp_mole()/meanMolecularWeight();
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}
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/**
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* Specific heat at constant pressure. Units: J/kg/K.
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*/
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doublereal cp_mass() const {
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return cp_mole()/meanMolecularWeight();
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}
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/**
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* Specific heat at constant volume. Units: J/kg/K.
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*/
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doublereal cv_mass() const {
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return cv_mole()/meanMolecularWeight();
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}
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//@}
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/**
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* Specific heat at constant volume. Units: J/kg/K.
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*/
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doublereal cv_mass() const {
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return cv_mole()/meanMolecularWeight();
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}
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//@}
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//! Return the Gas Constant multiplied by the current temperature
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/*!
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@ -1,5 +1,7 @@
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/**
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* @file DebyeHuckel.cpp
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*
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* Definitions of the DebyeHuckel object.
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*/
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/*
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* Copywrite (2006) Sandia Corporation. Under the terms of
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@ -23,7 +25,7 @@ using namespace std;
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namespace Cantera {
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/**
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/*
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* Default constructor
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*/
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DebyeHuckel::DebyeHuckel() :
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@ -47,7 +49,8 @@ namespace Cantera {
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m_npActCoeff[1] = -0.01049;
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m_npActCoeff[2] = 1.545E-3;
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}
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/**
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/*
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* Working constructors
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*
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* The two constructors below are the normal way
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@ -101,7 +104,7 @@ namespace Cantera {
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constructPhaseXML(phaseRoot, id);
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}
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/**
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/*
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* Copy Constructor:
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*
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* Note this stuff will not work until the underlying phase
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@ -391,7 +394,7 @@ namespace Cantera {
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return 0.0;
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}
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/**
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/*
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* Overwritten setDensity() function is necessary because the
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* density is not an indendent variable.
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*
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@ -432,7 +435,7 @@ namespace Cantera {
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}
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}
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/**
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/*
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* Overwritten setTemperature(double) from State.h. This
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* function sets the temperature, and makes sure that
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* the value propagates to underlying objects.
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@ -1734,9 +1737,9 @@ namespace Cantera {
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*
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* units - \f$ m^3 kmol^-1 \f$
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*/
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double DebyeHuckel::speciesMolarVolume(int k) const {
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return m_speciesSize[k];
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}
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// double DebyeHuckel::speciesMolarVolume(int k) const {
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// return m_speciesSize[k];
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//}
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/**
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@ -1,6 +1,7 @@
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/**
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* @file DebyeHuckel.h
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*
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* Declarations for the DebyeHuckel phase
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*/
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/*
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* Copywrite (2006) Sandia Corporation. Under the terms of
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@ -20,14 +21,9 @@
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namespace Cantera {
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/**
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* @defgroup thermoprops Thermodynamic Properties
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*
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* These classes are used to compute thermodynamic properties.
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*/
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/**
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* DebyeHuckel.h
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/*!
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*
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* Major Parameters:
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*
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@ -100,7 +96,140 @@ namespace Cantera {
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class WaterPDSS;
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/**
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* Definition of the DebyeHuckel object
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* @ingroup thermoprops
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*
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* Class %DebyeHuckel represents a dilute liquid electrolyte phase which
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* obeys the Debye Huckel formulation for nonideality.
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*
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*
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*
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* <b> Specification of Species Standard %State Properties </b>
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*
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*
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* It is assumed that the reference state thermodynamics may be
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* obtained by a pointer to a populated species thermodynamic property
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* manager class (see ThermoPhase::m_spthermo). How to relate pressure
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* changes to the reference state thermodynamics is resolved at this level.
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*
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* For an incompressible,
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* stoichiometric substance, the molar internal energy is
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* independent of pressure. Since the thermodynamic properties
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* are specified by giving the standard-state enthalpy, the
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* term \f$ P_0 \hat v\f$ is subtracted from the specified molar
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* enthalpy to compute the molar internal energy. The entropy is
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* assumed to be independent of the pressure.
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*
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* The enthalpy function is given by the following relation.
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*
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* \f[
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* \raggedright h^o_k(T,P) = h^{ref}_k(T) + \tilde v \left( P - P_{ref} \right)
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* \f]
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*
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* For an incompressible,
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* stoichiometric substance, the molar internal energy is
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* independent of pressure. Since the thermodynamic properties
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* are specified by giving the standard-state enthalpy, the
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* term \f$ P_{ref} \tilde v\f$ is subtracted from the specified reference molar
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* enthalpy to compute the molar internal energy.
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*
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* \f[
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* u^o_k(T,P) = h^{ref}_k(T) - P_{ref} \tilde v
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* \f]
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*
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* The standard state heat capacity and entropy are independent
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* of pressure. The standard state gibbs free energy is obtained
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* from the enthalpy and entropy functions.
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*
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*
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* <b> Specification of Solution Thermodynamic Properties </b>
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*
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* All solution properties are obtained from the standard state
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* species functions, since there is only one species in the phase.
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*
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* <b> Application within %Kinetics Managers </b>
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*
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* The standard concentration is equal to 1.0. This means that the
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* kinetics operator works on an (activities basis). Since this
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* is a stoichiometric substance, this means that the concentration
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* of this phase drops out of kinetics expressions.
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*
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* An example of a reaction using this is a sticking coefficient
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* reaction of a substance in an ideal gas phase on a surface with a bulk phase
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* species in this phase. In this case, the rate of progress for this
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* reaction, \f$ R_s \f$, may be expressed via the following equation:
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* \f[
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* R_s = k_s C_{gas}
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* \f]
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* where the units for \f$ R_s \f$ are kmol m-2 s-1. \f$ C_{gas} \f$ has units
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* of kmol m-3. Therefore, the kinetic rate constant, \f$ k_s \f$, has
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* units of m s-1. Nowhere does the concentration of the bulk phase
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* appear in the rate constant expression, since it's a stoichiometric
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* phase and the activity is always equal to 1.0.
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*
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* <b> Instanteation of the Class </b>
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*
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* The constructor for this phase is NOT located in the default ThermoFactory
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* for %Cantera. However, a new %StoichSubstanceSSTP may be created by
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* the following code snippets:
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*
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* @code
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* sprintf(file_ID,"%s#NaCl(S)", iFile);
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* XML_Node *xm = get_XML_NameID("phase", file_ID, 0);
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* StoichSubstanceSSTP *solid = new StoichSubstanceSSTP(*xm);
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* @endcode
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*
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* or by the following call to importPhase():
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*
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* @code
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* sprintf(file_ID,"%s#NaCl(S)", iFile);
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* XML_Node *xm = get_XML_NameID("phase", file_ID, 0);
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* StoichSubstanceSSTP solid;
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* importPhase(*xm, &solid);
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* @endcode
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*
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* <b> XML Example </b>
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*
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* The phase model name for this is called StoichSubstance. It must be supplied
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* as the model attribute of the thermo XML element entry.
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* Within the phase XML block,
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* the density of the phase must be specified. An example of an XML file
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* this phase is given below.
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*
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* @verbatim
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<!-- phase NaCl(S) -->
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<phase dim="3" id="NaCl(S)">
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<elementArray datasrc="elements.xml">
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Na Cl
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</elementArray>
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<speciesArray datasrc="#species_NaCl(S)"> NaCl(S) </speciesArray>
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<thermo model="StoichSubstanceSSTP">
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<density units="g/cm3">2.165</density>
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</thermo>
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<transport model="None"/>
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<kinetics model="none"/>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_NaCl(S)">
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<!-- species NaCl(S) -->
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<species name="NaCl(S)">
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<atomArray> Na:1 Cl:1 </atomArray>
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<thermo>
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<Shomate Pref="1 bar" Tmax="1075.0" Tmin="250.0">
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<floatArray size="7">
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50.72389, 6.672267, -2.517167,
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10.15934, -0.200675, -427.2115,
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130.3973
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</floatArray>
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</Shomate>
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</thermo>
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<density units="g/cm3">2.165</density>
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</species>
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</speciesData> @endverbatim
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*
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* The model attribute, "StoichSubstanceSSTP", on the thermo element identifies the phase as being
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* a StoichSubstanceSSTP object.
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*
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*/
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class DebyeHuckel : public MolalityVPSSTP {
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@ -243,7 +372,8 @@ namespace Cantera {
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*/
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void calcDensity();
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/**
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//! Set the internally storred molar density (kmol/m^3) of the phase.
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/*!
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* Overwritten setDensity() function is necessary because the
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* density is not an indendent variable.
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*
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@ -254,28 +384,44 @@ namespace Cantera {
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* to create a condition where the density is a function of
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* the pressure.
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*
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* This function will now throw an error condition.
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* This function will now throw an error condition if the
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* input isn't exactly equal to the current density.
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*
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*
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* @todo Now have a compressible ss equation for liquid water.
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* Therefore, this phase is compressible. May still
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* want to change the independent variable however.
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*
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* NOTE: This is an overwritten function from the State.h
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* class
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*
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* @param density Input density (kg/m^3).
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*/
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void setDensity(doublereal rho);
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//! Set the internally storred molar density (kmol/m^3) of the phase.
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/**
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* Overwritten setMolarDensity() function is necessary because the
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* density is not an indendent variable.
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*
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* This function will now throw an error condition.
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* This function will now throw an error condition if the input
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* isn't exactly equal to the current molar density.
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*
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* NOTE: This is a virtual function overwritten from the State.h
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* class
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*
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* @param conc Input molar density (kmol/m^3).
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*/
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virtual void setMolarDensity(doublereal conc);
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/**
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//! Set the temperature (K)
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/*!
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* Overwritten setTemperature(double) from State.h. This
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* function sets the temperature, and makes sure that
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* the value propagates to underlying objects.
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* the value propagates to underlying objects, such as
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* the water standard state model.
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*
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* @param temp Temperature in kelvin
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*/
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virtual void setTemperature(doublereal temp);
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@ -711,20 +857,7 @@ namespace Cantera {
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//@{
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/// Critical temperature (K).
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virtual doublereal critTemperature() const {
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err("critTemperature"); return -1.0;
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}
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/// Critical pressure (Pa).
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virtual doublereal critPressure() const {
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err("critPressure"); return -1.0;
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}
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/// Critical density (kg/m3).
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virtual doublereal critDensity() const {
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err("critDensity"); return -1.0;
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}
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//@}
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@ -843,7 +976,7 @@ namespace Cantera {
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*
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* units - \f$ m^3 kmol^-1 \f$
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*/
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double speciesMolarVolume(int k) const;
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//double speciesMolarVolume(int k) const;
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/**
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* Fill in a return vector containing the species molar volumes
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|
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@ -55,7 +55,7 @@ namespace Cantera {
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* The enthalpy function is given by the following relation.
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*
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* \f[
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* h^o_k(T,P) = h^{ref}_k(T) + \tilde v \left( P - P_{ref} \right)
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* \raggedright h^o_k(T,P) = h^{ref}_k(T) + \tilde v \left( P - P_{ref} \right)
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* \f]
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*
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* For an incompressible,
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|
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@ -115,7 +115,8 @@ FILE_PATTERNS = Kinetics.h Kinetics.cpp \
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MolalityVPSSTP.h MolalityVPSSTP.cpp \
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IdealMolalSoln.h IdealMolalSoln.cpp \
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IdealSolidSolnPhase.h IdealSolidSolnPhase.cpp \
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StoichSubstanceSSTP.h StoichSubstanceSSTP.cpp
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StoichSubstanceSSTP.h StoichSubstanceSSTP.cpp \
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DebyeHuckel.h DebyeHuckel.cpp
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RECURSIVE = NO
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EXCLUDE = CVS examples converters zeroD
|
||||
EXCLUDE_SYMLINKS = NO
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue