Cleaned up Doxygen docs for class SingleSpeciesTP and descendants
This commit is contained in:
Ray Speth
parent
da33cc66c3
commit
6b0a708389
14 changed files with 346 additions and 1998 deletions
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@ -28,7 +28,6 @@ namespace Cantera
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* density to pressure. This is necessary because the phase is
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* incompressible. It uses a zero volume approximation.
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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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* This class inherits from SingleSpeciesTP.
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@ -44,7 +43,6 @@ namespace Cantera
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* equal to the chemical potential. The entropy, the heat capacity, and the molar volume
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* are equal to zero.
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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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@ -76,8 +74,6 @@ namespace Cantera
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* for %Cantera. This new %FixedChemPotSSTP object must then have a standalone xml file
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* description an example of which is given below.
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*
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*
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*
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* It may also be created by the following code snippets. The code
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* includes the special member function setChemicalPotential( chempot), which
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* sets the chemical potential to a specific value in J / kmol.
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@ -112,56 +108,52 @@ namespace Cantera
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* The phase model name for this is called FixedChemPot. It must be supplied
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* as the model attribute of the thermo XML element entry.
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*
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* @code
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* <?xml version="1.0"?>
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* <ctml>
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* <validate reactions="yes" species="yes"/>
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*
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* @verbatim
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<?xml version="1.0"?>
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<ctml>
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<validate reactions="yes" species="yes"/>
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<!-- phase NaCl(S) -->
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<phase dim="3" id="LiFixed">
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<elementArray datasrc="elements.xml">
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Li
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</elementArray>
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<speciesArray datasrc="#species_Li(Fixed)">
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LiFixed
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</speciesArray>
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<thermo model="FixedChemPot">
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<chemicalPotential units="J/kmol"> -2.3E7 </chemicalPotential>
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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_Li(Fixed)">
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<species name="LiFixed">
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<atomArray> Li: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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</species>
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</speciesData>
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</ctml>
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@endverbatim
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*
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* The model attribute, "FixedChemPot", on the thermo element
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* identifies the phase as being a FixedChemPotSSTP object.
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*
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* @ingroup thermoprops
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*/
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* <!-- phase NaCl(S) -->
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* <phase dim="3" id="LiFixed">
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* <elementArray datasrc="elements.xml">
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* Li
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* </elementArray>
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* <speciesArray datasrc="#species_Li(Fixed)">
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* LiFixed
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* </speciesArray>
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* <thermo model="FixedChemPot">
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* <chemicalPotential units="J/kmol"> -2.3E7 </chemicalPotential>
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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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*
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* <!-- species definitions -->
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* <speciesData id="species_Li(Fixed)">
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* <species name="LiFixed">
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* <atomArray> Li: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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* </species>
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* </speciesData>
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* </ctml>
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* @endcode
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*
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* The model attribute, "FixedChemPot", on the thermo element
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* identifies the phase as being a FixedChemPotSSTP object.
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*
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* @ingroup thermoprops
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*/
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class FixedChemPotSSTP : public SingleSpeciesTP
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{
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public:
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//! Default constructor for the FixedChemPotSSTP class
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FixedChemPotSSTP();
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@ -206,7 +198,7 @@ public:
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*/
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FixedChemPotSSTP& operator=(const FixedChemPotSSTP& right);
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//! Destructor for the routine (virtual)
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//! Destructor for the routine
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virtual ~FixedChemPotSSTP();
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//! Duplication function
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@ -219,12 +211,6 @@ public:
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*/
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ThermoPhase* duplMyselfAsThermoPhase() const;
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/**
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*
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* @name Utilities
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* @{
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*/
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/**
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* Equation of state flag.
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*
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@ -232,18 +218,9 @@ public:
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*/
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virtual int eosType() const;
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/**
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* @}
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* @name Molar Thermodynamic Properties of the Solution
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* @{
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*/
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/**
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* @}
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* @name Mechanical Equation of State
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* @{
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*/
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//! @}
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//! @name Mechanical Equation of State
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//! @{
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//! Report the Pressure. Units: Pa.
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/*!
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@ -363,14 +340,16 @@ public:
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* Inherited classes are responsible for overriding the default
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* values if necessary.
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*
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* @param uA Output vector containing the units
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* uA[0] = kmol units - default = 1
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* uA[1] = m units - default = -nDim(), the number of spatial
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* dimensions in the Phase class.
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* uA[2] = kg units - default = 0;
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* uA[3] = Pa(pressure) units - default = 0;
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* uA[4] = Temperature units - default = 0;
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* uA[5] = time units - default = 0
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* @param uA Output vector containing the units:
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*
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* uA[0] = kmol units - default = 1
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* uA[1] = m units - default = -nDim(), the number of spatial
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* dimensions in the Phase class.
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* uA[2] = kg units - default = 0;
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* uA[3] = Pa(pressure) units - default = 0;
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* uA[4] = Temperature units - default = 0;
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* uA[5] = time units - default = 0
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*
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* @param k species index. Defaults to 0.
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* @param sizeUA output int containing the size of the vector.
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* Currently, this is equal to 6.
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@ -379,10 +358,8 @@ public:
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int sizeUA = 6) const;
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//@}
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/// @name Partial Molar Properties of the Solution
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///
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/// These properties are handled by the parent class,
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/// SingleSpeciesTP
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/// @name Partial Molar Properties of the Solution
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/// These properties are handled by the parent class, SingleSpeciesTP
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//@{
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//! Get the species partial molar volumes. Units: m^3/kmol.
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@ -468,9 +445,8 @@ public:
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//! internal Energies of the reference state at the current temperature
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//! of the solution and the reference pressure for each species.
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/*!
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* @param urt Output vector of nondimensional reference state
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* internal energies of the species.
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* Length: m_kk
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* @param urt Output vector of nondimensional reference state internal
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* energies of the species. Length: m_kk
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*/
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virtual void getIntEnergy_RT_ref(doublereal* urt) const;
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@ -504,7 +480,6 @@ public:
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*/
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virtual void getGibbs_RT_ref(doublereal* grt) const;
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/*!
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* Returns the vector of the
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* gibbs function of the reference state at the current temperature
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@ -547,18 +522,6 @@ public:
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*/
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virtual void getCp_R_ref(doublereal* cprt) const;
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/*
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* ---- Critical State Properties
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*/
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/*
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* ---- Saturation Properties
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*/
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/*
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* @internal Initialize. This method is provided to allow
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* subclasses to perform any initialization required after all
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@ -574,15 +537,12 @@ public:
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*/
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virtual void initThermo();
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virtual void initThermoXML(XML_Node& phaseNode, const std::string& id);
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//! Set the equation of state parameters
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/*!
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* @internal
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* The number and meaning of these depends on the subclass.
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*
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* @param n number of parameters
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* @param n number of parameters = 1
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* @param c array of \a n coefficients
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* c[0] = density of phase [ kg/m3 ]
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*/
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@ -617,17 +577,16 @@ public:
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*
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* eosdata points to the thermo block, and looks like this:
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*
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* @verbatim
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<phase id="stoichsolid" >
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<thermo model="FixedChemPot">
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<chemicalPotential units="J/kmol"> -2.7E7 </chemicalPotential>
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</thermo>
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</phase> @endverbatim
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*
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* @code
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* <phase id="stoichsolid" >
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* <thermo model="FixedChemPot">
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* <chemicalPotential units="J/kmol"> -2.7E7 </chemicalPotential>
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* </thermo>
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* </phase>
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* @endcode
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*/
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virtual void setParametersFromXML(const XML_Node& eosdata);
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//! Function to set the chemical potential directly
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/*!
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* @param chemPot Value of the chemical potential (units J/kmol)
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@ -635,16 +594,13 @@ public:
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void setChemicalPotential(doublereal chemPot);
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protected:
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//! Value of the chemical potential of the bath species
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/*!
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* units are J/kmol
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*/
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doublereal chemPot_;
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};
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}
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#endif
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@ -26,7 +26,6 @@ namespace Cantera
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* The class is based on the electron having a chemical potential
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* equal to one-half of the entropy of the H<SUP>2</SUP> gas at the system pressure
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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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* This class inherits from SingleSpeciesTP.
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@ -75,7 +74,6 @@ namespace Cantera
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* u^o_k(T,P) = h^o_k(T) - R T
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* \f]
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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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@ -94,7 +92,6 @@ namespace Cantera
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* is equal to 1/2 of the H2 gas chemical potential, and the voltage assigned
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* to the electron, which is the voltage of the metal.
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*
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*
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* <b> Instantiation of the Class </b>
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*
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* The constructor for this phase is located in the default ThermoFactory
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@ -116,7 +113,7 @@ namespace Cantera
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* @endcode
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*
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* @code
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* ThermoPhase *eMetal = newPhase(" MetalSHEelectrons.xml", "MetalSHEelectrons");
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* ThermoPhase *eMetal = newPhase("MetalSHEelectrons.xml", "MetalSHEelectrons");
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* @endcode
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*
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* Additionally, this phase may be created without including an xml file with
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@ -126,8 +123,6 @@ namespace Cantera
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* MetalSHEelectrons *eMetal = new MetalSHEelectrons("MetalSHEelectrons_default.xml", "");
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* @endcode
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*
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*
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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 %MetalSHEelectrons. It must be supplied
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@ -136,58 +131,56 @@ namespace Cantera
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* the density of the phase must be specified though it's not used. 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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<?xml version="1.0"?>
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<ctml>
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<validate reactions="yes" species="yes"/>
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<phase dim="3" id="MetalSHEelectrons">
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<elementArray datasrc="elements.xml">
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E
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</elementArray>
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<speciesArray datasrc="#species_Metal_SHEelectrons"> she_electron </speciesArray>
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<thermo model="metalSHEelectrons">
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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_Metal_SHEelectrons">
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<species name="she_electron">
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<atomArray> E:1 </atomArray>
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<charge> -1 </charge>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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1.172165560E+00, 3.990260375E-03, -9.739075500E-06, 1.007860470E-08,
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-3.688058805E-12, -4.589675865E+02, 3.415051190E-01
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</floatArray>
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</NASA>
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<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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1.466432895E+00, 4.133039835E-04, -7.320116750E-08, 7.705017950E-12,
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-3.444022160E-16, -4.065327985E+02, -5.121644350E-01
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</floatArray>
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</NASA>
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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>
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</ctml>
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@endverbatim
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* @code
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* <?xml version="1.0"?>
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* <ctml>
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* <validate reactions="yes" species="yes"/>
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*
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* The model attribute, "MetalSHEelectrons", on the thermo element
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* identifies the phase as being a %MetalSHEelectrons object.
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* <phase dim="3" id="MetalSHEelectrons">
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* <elementArray datasrc="elements.xml">
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* E
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* </elementArray>
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* <speciesArray datasrc="#species_Metal_SHEelectrons"> she_electron </speciesArray>
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* <thermo model="metalSHEelectrons">
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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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*
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* <!-- species definitions -->
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* <speciesData id="species_Metal_SHEelectrons">
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* <species name="she_electron">
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* <atomArray> E:1 </atomArray>
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* <charge> -1 </charge>
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* <thermo>
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* <NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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* <floatArray name="coeffs" size="7">
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* 1.172165560E+00, 3.990260375E-03, -9.739075500E-06, 1.007860470E-08,
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* -3.688058805E-12, -4.589675865E+02, 3.415051190E-01
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* </floatArray>
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* </NASA>
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* <NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
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* <floatArray name="coeffs" size="7">
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* 1.466432895E+00, 4.133039835E-04, -7.320116750E-08, 7.705017950E-12,
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* -3.444022160E-16, -4.065327985E+02, -5.121644350E-01
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* </floatArray>
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* </NASA>
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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>
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* </ctml>
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* @endcode
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*
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* The model attribute, "MetalSHEelectrons", on the thermo element
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* identifies the phase as being a %MetalSHEelectrons object.
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*
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* @ingroup thermoprops
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*/
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class MetalSHEelectrons : public SingleSpeciesTP
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{
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public:
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//! Default constructor for the MetalSHEelectrons class
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MetalSHEelectrons();
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@ -220,7 +213,7 @@ public:
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*/
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MetalSHEelectrons& operator=(const MetalSHEelectrons& right);
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//! Destructor for the routine (virtual)
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//! Destructor for the routine
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virtual ~MetalSHEelectrons();
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//! Duplication function
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@ -233,37 +226,20 @@ public:
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*/
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ThermoPhase* duplMyselfAsThermoPhase() const;
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/**
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*
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* @name Utilities
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* @{
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*/
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/**
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* Equation of state flag.
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*
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* Returns the value cStoichSubstance, defined in mix_defs.h.
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* Returns the value cMetalSHEelectrons, defined in mix_defs.h.
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*/
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virtual int eosType() const;
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/**
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* @}
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* @name Molar Thermodynamic Properties of the Solution
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* @{
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*/
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/**
|
||||
* @}
|
||||
* @name Mechanical Equation of State
|
||||
* @{
|
||||
*/
|
||||
|
||||
//! @name Mechanical Equation of State
|
||||
//! @{
|
||||
|
||||
//! Report the Pressure. Units: Pa.
|
||||
/*!
|
||||
* For an incompressible substance, the density is independent
|
||||
* of pressure. This method simply returns the stored
|
||||
* pressure value.
|
||||
* For an incompressible substance, the density is independent of
|
||||
* pressure. This method simply returns the stored pressure value.
|
||||
*/
|
||||
virtual doublereal pressure() const;
|
||||
|
||||
|
|
@ -296,14 +272,12 @@ public:
|
|||
*/
|
||||
virtual doublereal thermalExpansionCoeff() const ;
|
||||
|
||||
/**
|
||||
* @}
|
||||
* @name Activities, Standard States, and Activity Concentrations
|
||||
*
|
||||
* This section is largely handled by parent classes, since there
|
||||
* is only one species. Therefore, the activity is equal to one.
|
||||
* @{
|
||||
*/
|
||||
//! @}
|
||||
//! @name Activities, Standard States, and Activity Concentrations
|
||||
//!
|
||||
//! This section is largely handled by parent classes, since there
|
||||
//! is only one species. Therefore, the activity is equal to one.
|
||||
//! @{
|
||||
|
||||
//! This method returns an array of generalized concentrations
|
||||
/*!
|
||||
|
|
@ -378,13 +352,13 @@ public:
|
|||
* 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
|
||||
* 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.
|
||||
|
|
@ -392,14 +366,6 @@ public:
|
|||
virtual void getUnitsStandardConc(doublereal* uA, int k = 0,
|
||||
int sizeUA = 6) const;
|
||||
|
||||
//@}
|
||||
/// @name Partial Molar Properties of the Solution
|
||||
///
|
||||
/// These properties are handled by the parent class,
|
||||
/// SingleSpeciesTP
|
||||
//@{
|
||||
|
||||
|
||||
//@}
|
||||
/// @name Properties of the Standard State of the Species in the Solution
|
||||
//@{
|
||||
|
|
@ -465,15 +431,7 @@ public:
|
|||
* Length: m_kk
|
||||
*/
|
||||
virtual void getIntEnergy_RT_ref(doublereal* urt) const;
|
||||
|
||||
/*
|
||||
* ---- Critical State Properties
|
||||
*/
|
||||
|
||||
|
||||
/*
|
||||
* ---- Saturation Properties
|
||||
*/
|
||||
// @}
|
||||
|
||||
/*
|
||||
* @internal Initialize. This method is provided to allow
|
||||
|
|
@ -484,13 +442,12 @@ public:
|
|||
* and subclasses that do not require initialization do not
|
||||
* need to overload this method. When importing a CTML phase
|
||||
* description, this method is called just prior to returning
|
||||
* from function importPhase.
|
||||
* from function importPhase.setParameters
|
||||
*
|
||||
* @see importCTML.cpp
|
||||
*/
|
||||
virtual void initThermo();
|
||||
|
||||
|
||||
virtual void initThermoXML(XML_Node& phaseNode, const std::string& id);
|
||||
|
||||
//! Make the default XML tree
|
||||
|
|
@ -503,7 +460,6 @@ public:
|
|||
//! Set the equation of state parameters
|
||||
/*!
|
||||
* @internal
|
||||
* The number and meaning of these depends on the subclass.
|
||||
*
|
||||
* @param n number of parameters
|
||||
* @param c array of \a n coefficients
|
||||
|
|
@ -540,21 +496,19 @@ public:
|
|||
*
|
||||
* eosdata points to the thermo block, and looks like this:
|
||||
*
|
||||
* @verbatim
|
||||
<phase id="stoichsolid" >
|
||||
<thermo model="StoichSubstance">
|
||||
<density units="g/cm3">3.52</density>
|
||||
</thermo>
|
||||
</phase> @endverbatim
|
||||
*
|
||||
* @code
|
||||
* <phase id="stoichsolid" >
|
||||
* <thermo model="StoichSubstance">
|
||||
* <density units="g/cm3">3.52</density>
|
||||
* </thermo>
|
||||
* </phase>
|
||||
* @endcode
|
||||
*/
|
||||
virtual void setParametersFromXML(const XML_Node& eosdata);
|
||||
|
||||
protected:
|
||||
|
||||
XML_Node* xdef_;
|
||||
};
|
||||
|
||||
|
||||
}
|
||||
#endif
|
||||
|
|
|
|||
|
|
@ -48,7 +48,7 @@ namespace Cantera
|
|||
* The enthalpy function is given by the following relation.
|
||||
*
|
||||
* \f[
|
||||
* \raggedright h^o_k(T,P) =
|
||||
* h^o_k(T,P) =
|
||||
* h^{ref}_k(T) + \tilde v \left( P - P_{ref} \right)
|
||||
* \f]
|
||||
*
|
||||
|
|
@ -67,13 +67,12 @@ namespace Cantera
|
|||
* of pressure. The standard state gibbs free energy is obtained
|
||||
* from the enthalpy and entropy functions.
|
||||
*
|
||||
*
|
||||
* <b> Specification of Solution Thermodynamic Properties </b>
|
||||
*
|
||||
* All solution properties are obtained from the standard state
|
||||
* species functions, since there is only one species in the phase.
|
||||
*
|
||||
* <b> Application within %Kinetics Managers </b>
|
||||
* <b> %Application within %Kinetics Managers </b>
|
||||
*
|
||||
* The standard concentration is equal to 1.0. This means that the
|
||||
* kinetics operator works on an (activities basis). Since this
|
||||
|
|
@ -93,77 +92,11 @@ namespace Cantera
|
|||
* appear in the rate constant expression, since it's a stoichiometric
|
||||
* phase and the activity is always equal to 1.0.
|
||||
*
|
||||
* <b> Instantiation of the Class </b>
|
||||
*
|
||||
* The constructor for this phase is NOT located in the default ThermoFactory
|
||||
* for %Cantera. However, a new %StoichSubstanceSSTP may be created by
|
||||
* the following code snippets:
|
||||
*
|
||||
* @code
|
||||
* sprintf(file_ID,"%s#NaCl(S)", iFile);
|
||||
* XML_Node *xm = get_XML_NameID("phase", file_ID, 0);
|
||||
* StoichSubstanceSSTP *solid = new StoichSubstanceSSTP(*xm);
|
||||
* @endcode
|
||||
*
|
||||
* or by the following call to importPhase():
|
||||
*
|
||||
* @code
|
||||
* sprintf(file_ID,"%s#NaCl(S)", iFile);
|
||||
* XML_Node *xm = get_XML_NameID("phase", file_ID, 0);
|
||||
* StoichSubstanceSSTP solid;
|
||||
* importPhase(*xm, &solid);
|
||||
* @endcode
|
||||
*
|
||||
* <b> XML Example </b>
|
||||
*
|
||||
* The phase model name for this is called StoichSubstance. It must be supplied
|
||||
* as the model attribute of the thermo XML element entry.
|
||||
* Within the phase XML block,
|
||||
* the density of the phase must be specified. An example of an XML file
|
||||
* this phase is given below.
|
||||
*
|
||||
* @verbatim
|
||||
<!-- phase NaCl(S) -->
|
||||
<phase dim="3" id="NaCl(S)">
|
||||
<elementArray datasrc="elements.xml">
|
||||
Na Cl
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_NaCl(S)"> NaCl(S) </speciesArray>
|
||||
<thermo model="StoichSubstanceSSTP">
|
||||
<density units="g/cm3">2.165</density>
|
||||
</thermo>
|
||||
<transport model="None"/>
|
||||
<kinetics model="none"/>
|
||||
</phase>
|
||||
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_NaCl(S)">
|
||||
<!-- species NaCl(S) -->
|
||||
<species name="NaCl(S)">
|
||||
<atomArray> Na:1 Cl:1 </atomArray>
|
||||
<thermo>
|
||||
<Shomate Pref="1 bar" Tmax="1075.0" Tmin="250.0">
|
||||
<floatArray size="7">
|
||||
50.72389, 6.672267, -2.517167,
|
||||
10.15934, -0.200675, -427.2115,
|
||||
130.3973
|
||||
</floatArray>
|
||||
</Shomate>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
</species>
|
||||
</speciesData> @endverbatim
|
||||
*
|
||||
* The model attribute, "StoichSubstanceSSTP", on the thermo element identifies the phase as being
|
||||
* a StoichSubstanceSSTP object.
|
||||
*
|
||||
* @ingroup thermoprops
|
||||
*/
|
||||
class MineralEQ3 : public StoichSubstanceSSTP
|
||||
{
|
||||
|
||||
public:
|
||||
|
||||
//! Default constructor for the StoichSubstanceSSTP class
|
||||
MineralEQ3();
|
||||
|
||||
|
|
@ -209,12 +142,6 @@ public:
|
|||
*/
|
||||
ThermoPhase* duplMyselfAsThermoPhase() const;
|
||||
|
||||
/**
|
||||
*
|
||||
* @name Utilities
|
||||
* @{
|
||||
*/
|
||||
|
||||
/**
|
||||
* Equation of state flag.
|
||||
*
|
||||
|
|
@ -222,18 +149,8 @@ public:
|
|||
*/
|
||||
virtual int eosType() const;
|
||||
|
||||
/**
|
||||
* @}
|
||||
* @name Molar Thermodynamic Properties of the Solution
|
||||
* @{
|
||||
*/
|
||||
|
||||
/**
|
||||
* @}
|
||||
* @name Mechanical Equation of State
|
||||
* @{
|
||||
*/
|
||||
|
||||
//! @name Mechanical Equation of State
|
||||
//! @{
|
||||
|
||||
//! Report the Pressure. Units: Pa.
|
||||
/*!
|
||||
|
|
@ -354,13 +271,15 @@ public:
|
|||
* 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
|
||||
*
|
||||
* 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.
|
||||
|
|
@ -368,14 +287,6 @@ public:
|
|||
virtual void getUnitsStandardConc(doublereal* uA, int k = 0,
|
||||
int sizeUA = 6) const;
|
||||
|
||||
//@}
|
||||
/// @name Partial Molar Properties of the Solution
|
||||
///
|
||||
/// These properties are handled by the parent class,
|
||||
/// SingleSpeciesTP
|
||||
//@{
|
||||
|
||||
|
||||
//@}
|
||||
/// @name Properties of the Standard State of the Species in the Solution
|
||||
//@{
|
||||
|
|
@ -441,15 +352,7 @@ public:
|
|||
* Length: m_kk
|
||||
*/
|
||||
virtual void getIntEnergy_RT_ref(doublereal* urt) const;
|
||||
|
||||
/*
|
||||
* ---- Critical State Properties
|
||||
*/
|
||||
|
||||
|
||||
/*
|
||||
* ---- Saturation Properties
|
||||
*/
|
||||
//! @}
|
||||
|
||||
//! Internal initialization required after all species have
|
||||
//! been added
|
||||
|
|
@ -492,7 +395,6 @@ public:
|
|||
//! Set the equation of state parameters
|
||||
/*!
|
||||
* @internal
|
||||
* The number and meaning of these depends on the subclass.
|
||||
*
|
||||
* @param n number of parameters
|
||||
* @param c array of \a n coefficients
|
||||
|
|
@ -526,23 +428,12 @@ public:
|
|||
*
|
||||
* @param eosdata An XML_Node object corresponding to
|
||||
* the "thermo" entry for this phase in the input file.
|
||||
*
|
||||
* eosdata points to the thermo block, and looks like this:
|
||||
*
|
||||
* @verbatim
|
||||
<phase id="stoichsolid" >
|
||||
<thermo model="StoichSubstance">
|
||||
<density units="g/cm3">3.52</density>
|
||||
</thermo>
|
||||
</phase> @endverbatim
|
||||
*
|
||||
*/
|
||||
virtual void setParametersFromXML(const XML_Node& eosdata);
|
||||
doublereal LookupGe(const std::string& elemName);
|
||||
void convertDGFormation();
|
||||
|
||||
protected:
|
||||
|
||||
//! Value of the Absolute Gibbs Free Energy NIST scale at T_r and P_r
|
||||
/*!
|
||||
* This is the NIST scale value of Gibbs free energy at T_r = 298.15
|
||||
|
|
@ -552,7 +443,6 @@ protected:
|
|||
*/
|
||||
doublereal m_Mu0_pr_tr;
|
||||
|
||||
|
||||
//! Input value of S_j at Tr and Pr (cal gmol-1 K-1)
|
||||
/*!
|
||||
* Tr = 298.15 Pr = 1 atm
|
||||
|
|
@ -591,7 +481,6 @@ protected:
|
|||
|
||||
//! c coefficient (cal K gmol-1 K) x 10^-5
|
||||
doublereal m_c;
|
||||
|
||||
};
|
||||
|
||||
}
|
||||
|
|
|
|||
|
|
@ -22,8 +22,8 @@ namespace Cantera
|
|||
/**
|
||||
* @ingroup thermoprops
|
||||
*
|
||||
* The %SingleSpeciesTP class is a filter class for %ThermoPhase.
|
||||
* What it does is to simplify the construction of %ThermoPhase
|
||||
* The SingleSpeciesTP class is a filter class for ThermoPhase.
|
||||
* What it does is to simplify the construction of ThermoPhase
|
||||
* objects by assuming that the phase consists of one and
|
||||
* only one type of species. In other words, it's a stoichiometric
|
||||
* phase. However, no assumptions are made concerning the
|
||||
|
|
@ -68,9 +68,7 @@ namespace Cantera
|
|||
*/
|
||||
class SingleSpeciesTP : public ThermoPhase
|
||||
{
|
||||
|
||||
public:
|
||||
|
||||
//! Base empty constructor.
|
||||
SingleSpeciesTP();
|
||||
|
||||
|
|
@ -99,12 +97,6 @@ public:
|
|||
*/
|
||||
ThermoPhase* duplMyselfAsThermoPhase() const;
|
||||
|
||||
/**
|
||||
*
|
||||
* @name Information Methods
|
||||
* @{
|
||||
*/
|
||||
|
||||
/**
|
||||
* Returns the equation of state type flag.
|
||||
* This is a modified base class.
|
||||
|
|
@ -114,8 +106,7 @@ public:
|
|||
virtual int eosType() const;
|
||||
|
||||
/**
|
||||
* @}
|
||||
* @name Molar Thermodynamic Properties of the Solution
|
||||
* @name Molar Thermodynamic Properties of the Solution
|
||||
*
|
||||
* These functions are resolved at this level, by reference
|
||||
* to the partial molar functions and standard state
|
||||
|
|
@ -166,35 +157,6 @@ public:
|
|||
*/
|
||||
doublereal cv_mole() const;
|
||||
|
||||
/**
|
||||
* @}
|
||||
* @name Mechanical Properties
|
||||
* @{
|
||||
*/
|
||||
|
||||
/**
|
||||
* @}
|
||||
* @name Electric Potential
|
||||
*
|
||||
* The phase may be at some non-zero electrical
|
||||
* potential. These methods set or get the value of the
|
||||
* electric potential.
|
||||
*/
|
||||
//@{
|
||||
|
||||
/**
|
||||
* @}
|
||||
* @name Potential Energy
|
||||
*
|
||||
* Species may have an additional potential energy due to the
|
||||
* presence of external gravitation or electric fields. These
|
||||
* methods allow specifying a potential energy for individual
|
||||
* species.
|
||||
* @{
|
||||
*/
|
||||
|
||||
|
||||
|
||||
/**
|
||||
* @}
|
||||
* @name Activities, Standard State, and Activity Concentrations
|
||||
|
|
@ -244,11 +206,6 @@ public:
|
|||
/// to supply entries for these functions.
|
||||
//@{
|
||||
|
||||
/*
|
||||
* These functions are all resolved here to point to the
|
||||
* standard state functions for species 0
|
||||
*/
|
||||
|
||||
//! Get the array of non-dimensional species chemical potentials
|
||||
//! These are partial molar Gibbs free energies.
|
||||
/*!
|
||||
|
|
@ -290,22 +247,15 @@ public:
|
|||
/*!
|
||||
* These are the phase enthalpies. \f$ h_k \f$.
|
||||
*
|
||||
* This function is resolved here by calling the standard state
|
||||
* thermo function.
|
||||
*
|
||||
* @param hbar Output vector of species partial molar enthalpies.
|
||||
* Length: 1. units are J/kmol.
|
||||
*/
|
||||
void getPartialMolarEnthalpies(doublereal* hbar) const;
|
||||
|
||||
|
||||
//! Get the species partial molar internal energies. Units: J/kmol.
|
||||
/*!
|
||||
* These are the phase internal energies. \f$ u_k \f$.
|
||||
*
|
||||
* This member function is resolved here. A single species phase obtains its
|
||||
* thermo from the standard state function.
|
||||
*
|
||||
* @param ubar On return, Contains the internal energy of the single species
|
||||
* and the phase. Units are J / kmol . Length = 1
|
||||
*/
|
||||
|
|
@ -315,9 +265,6 @@ public:
|
|||
/*!
|
||||
* This is the phase entropy. \f$ s(T,P) = s_o(T,P) \f$.
|
||||
*
|
||||
* This member function is resolved here. A single species phase obtains its
|
||||
* thermo from the standard state function.
|
||||
*
|
||||
* @param sbar On return, Contains the entropy of the single species
|
||||
* and the phase. Units are J / kmol / K . Length = 1
|
||||
*/
|
||||
|
|
@ -327,9 +274,6 @@ public:
|
|||
/*!
|
||||
* This is the phase heat capacity. \f$ Cp(T,P) = Cp_o(T,P) \f$.
|
||||
*
|
||||
* This member function is resolved here. A single species phase obtains its
|
||||
* thermo from the standard state function.
|
||||
*
|
||||
* @param cpbar On return, Contains the heat capacity of the single species
|
||||
* and the phase. Units are J / kmol / K . Length = 1
|
||||
*/
|
||||
|
|
@ -339,9 +283,6 @@ public:
|
|||
/*!
|
||||
* This is the phase molar volume. \f$ V(T,P) = V_o(T,P) \f$.
|
||||
*
|
||||
* This member function is resolved here. A single species phase obtains its
|
||||
* thermo from the standard state function.
|
||||
*
|
||||
* @param vbar On return, Contains the molar volume of the single species
|
||||
* and the phase. Units are m^3 / kmol. Length = 1
|
||||
*/
|
||||
|
|
@ -355,13 +296,10 @@ public:
|
|||
/// are not resolved at the SingleSpeciesTP level.
|
||||
//@{
|
||||
|
||||
|
||||
/**
|
||||
* Get the dimensional Gibbs functions for the standard
|
||||
* state of the species at the current T and P.
|
||||
*
|
||||
* This function is resolved here by referencing getGibbs_RT().
|
||||
*
|
||||
* @param gpure returns a vector of size 1, containing the Gibbs function
|
||||
* Units: J/kmol.
|
||||
*/
|
||||
|
|
@ -380,7 +318,6 @@ public:
|
|||
*/
|
||||
void getStandardVolumes(doublereal* vbar) const;
|
||||
|
||||
|
||||
//@}
|
||||
/// @name Thermodynamic Values for the Species Reference State
|
||||
///
|
||||
|
|
@ -434,7 +371,6 @@ public:
|
|||
*/
|
||||
virtual void getGibbs_RT_ref(doublereal* grt) const;
|
||||
|
||||
|
||||
/*!
|
||||
* Returns the vector of the
|
||||
* gibbs function of the reference state at the current temperature
|
||||
|
|
@ -480,8 +416,7 @@ public:
|
|||
/**
|
||||
* @name Setting the State
|
||||
*
|
||||
* These methods set all or part of the thermodynamic
|
||||
* state.
|
||||
* These methods set all or part of the thermodynamic state.
|
||||
* @{
|
||||
*/
|
||||
|
||||
|
|
@ -557,7 +492,6 @@ public:
|
|||
*/
|
||||
void setState_TPY(doublereal t, doublereal p, const std::string& y);
|
||||
|
||||
|
||||
//! Set the pressure (Pa) and mole fractions.
|
||||
/*!
|
||||
* Note, the mole fractions are set to X[0] = 1.0.
|
||||
|
|
@ -655,16 +589,7 @@ public:
|
|||
*/
|
||||
virtual void setParametersFromXML(const XML_Node& eosdata) {}
|
||||
|
||||
//---------------------------------------------------------
|
||||
/// @name Critical state properties.
|
||||
/// These methods are only implemented by some subclasses.
|
||||
|
||||
//@{
|
||||
|
||||
|
||||
|
||||
//@}
|
||||
|
||||
/// @name Saturation properties.
|
||||
/// These methods are only implemented by subclasses that
|
||||
/// implement full liquid-vapor equations of state.
|
||||
|
|
@ -694,7 +619,6 @@ public:
|
|||
|
||||
//@}
|
||||
|
||||
|
||||
/**
|
||||
* @internal Initialize.
|
||||
*
|
||||
|
|
@ -715,7 +639,6 @@ public:
|
|||
*/
|
||||
virtual void initThermo();
|
||||
|
||||
|
||||
protected:
|
||||
//! The current pressure of the solution (Pa)
|
||||
/*!
|
||||
|
|
@ -750,8 +673,11 @@ protected:
|
|||
|
||||
private:
|
||||
|
||||
//! Error return for unhandled cases
|
||||
//! Error return for unhandled cases.
|
||||
/*!
|
||||
* It's used when this class doesn't have an answer for the question given
|
||||
* to it, because the derived class isn't overriding a function.
|
||||
*
|
||||
* @param msg String message
|
||||
*/
|
||||
doublereal err(const std::string& msg) const;
|
||||
|
|
@ -760,6 +686,3 @@ private:
|
|||
}
|
||||
|
||||
#endif
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -22,13 +22,10 @@ namespace Cantera
|
|||
* Class StoichSubstance represents a stoichiometric (fixed composition)
|
||||
* incompressible substance.
|
||||
* \nosubgrouping
|
||||
*
|
||||
*/
|
||||
class StoichSubstance : public ThermoPhase
|
||||
{
|
||||
|
||||
public:
|
||||
|
||||
//! Default empty constructor
|
||||
StoichSubstance();
|
||||
|
||||
|
|
@ -66,12 +63,6 @@ public:
|
|||
*/
|
||||
ThermoPhase* duplMyselfAsThermoPhase() const;
|
||||
|
||||
/**
|
||||
*
|
||||
* @name Utilities
|
||||
* @{
|
||||
*/
|
||||
|
||||
/**
|
||||
* Equation of state flag. Returns the value cStoichSubstance,
|
||||
* defined in mix_defs.h.
|
||||
|
|
@ -80,12 +71,8 @@ public:
|
|||
return cStoichSubstance;
|
||||
}
|
||||
|
||||
|
||||
/**
|
||||
* @}
|
||||
* @name Molar Thermodynamic Properties of the Solution ---------
|
||||
* @{
|
||||
*/
|
||||
//! @name Molar Thermodynamic Properties of the Solution
|
||||
//! @{
|
||||
|
||||
/**
|
||||
* Molar enthalpy. Units: J/kmol. For an incompressible,
|
||||
|
|
@ -113,7 +100,6 @@ public:
|
|||
*/
|
||||
virtual doublereal entropy_mole() const;
|
||||
|
||||
|
||||
/**
|
||||
* Molar gibbs Function. Units: J/kmol. This is determined
|
||||
* from the molar enthalpy and entropy functions.
|
||||
|
|
@ -132,14 +118,9 @@ public:
|
|||
*/
|
||||
virtual doublereal cv_mole() const;
|
||||
|
||||
//@}
|
||||
|
||||
|
||||
/**
|
||||
* @name Mechanical Equation of State
|
||||
* @{
|
||||
*/
|
||||
|
||||
//! @}
|
||||
//! @name Mechanical Equation of State
|
||||
//! @{
|
||||
|
||||
//! Report the Pressure. Units: Pa.
|
||||
/*!
|
||||
|
|
@ -149,7 +130,6 @@ public:
|
|||
*/
|
||||
virtual doublereal pressure() const;
|
||||
|
||||
|
||||
//! Set the pressure at constant temperature. Units: Pa.
|
||||
/*!
|
||||
* For an incompressible substance, the density is
|
||||
|
|
@ -161,12 +141,9 @@ public:
|
|||
*/
|
||||
virtual void setPressure(doublereal p);
|
||||
|
||||
//@}
|
||||
|
||||
/**
|
||||
* @name Chemical Potentials and Activities
|
||||
*@{
|
||||
*/
|
||||
//! @}
|
||||
//! @name Chemical Potentials and Activities
|
||||
//! @{
|
||||
|
||||
/**
|
||||
* This method returns the array of generalized
|
||||
|
|
@ -201,7 +178,7 @@ public:
|
|||
|
||||
/**
|
||||
* Returns the units of the standard and generalized
|
||||
* concentrations Note they have the same units, as their
|
||||
* 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.
|
||||
*
|
||||
|
|
@ -209,22 +186,20 @@ public:
|
|||
* units are needed. Usually, MKS units are assumed throughout
|
||||
* the program and in the XML input files.
|
||||
*
|
||||
* uA[0] = kmol units - default = 0
|
||||
* uA[1] = m units - default = 0
|
||||
* 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
|
||||
* uA[0] = kmol units - default = 0
|
||||
* uA[1] = m units - default = 0
|
||||
* 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
|
||||
*/
|
||||
virtual void getUnitsStandardConc(double* uA, int k = 0,
|
||||
int sizeUA = 6) const;
|
||||
|
||||
|
||||
//@}
|
||||
/// @name Partial Molar Properties of the Solution ----------------------------
|
||||
/// @name Partial Molar Properties of the Solution
|
||||
//@{
|
||||
|
||||
|
||||
/**
|
||||
* Get the array of non-dimensional chemical potentials
|
||||
* \f$ \mu_k / \hat R T \f$.
|
||||
|
|
@ -264,9 +239,8 @@ public:
|
|||
*/
|
||||
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
||||
|
||||
|
||||
//@}
|
||||
/// @name Properties of the Standard State of the Species in the Solution -----
|
||||
/// @name Properties of the Standard State of the Species in the Solution
|
||||
//@{
|
||||
/**
|
||||
* Get the nondimensional Enthalpy functions for the species
|
||||
|
|
@ -312,7 +286,7 @@ public:
|
|||
virtual void getStandardVolumes(doublereal* vol) const;
|
||||
|
||||
//@}
|
||||
/// @name Thermodynamic Values for the Species Reference States --------------------
|
||||
/// @name Thermodynamic Values for the Species Reference States
|
||||
//@{
|
||||
|
||||
/**
|
||||
|
|
@ -379,6 +353,7 @@ public:
|
|||
* Length: m_kk
|
||||
*/
|
||||
virtual void getCp_R_ref(doublereal* cprt) const;
|
||||
//! @}
|
||||
|
||||
virtual void initThermo();
|
||||
|
||||
|
|
@ -398,15 +373,9 @@ protected:
|
|||
mutable vector_fp m_s0_R;
|
||||
|
||||
private:
|
||||
|
||||
void _updateThermo() const;
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -27,7 +27,6 @@ namespace Cantera
|
|||
* density to pressure. This is necessary because the phase is
|
||||
* incompressible. It uses a constant volume approximation.
|
||||
*
|
||||
*
|
||||
* <b> Specification of Species Standard %State Properties </b>
|
||||
*
|
||||
* This class inherits from SingleSpeciesTP.
|
||||
|
|
@ -47,7 +46,7 @@ namespace Cantera
|
|||
* The enthalpy function is given by the following relation.
|
||||
*
|
||||
* \f[
|
||||
* \raggedright h^o_k(T,P) =
|
||||
* h^o_k(T,P) =
|
||||
* h^{ref}_k(T) + \tilde v \left( P - P_{ref} \right)
|
||||
* \f]
|
||||
*
|
||||
|
|
@ -66,7 +65,6 @@ namespace Cantera
|
|||
* of pressure. The standard state gibbs free energy is obtained
|
||||
* from the enthalpy and entropy functions.
|
||||
*
|
||||
*
|
||||
* <b> Specification of Solution Thermodynamic Properties </b>
|
||||
*
|
||||
* All solution properties are obtained from the standard state
|
||||
|
|
@ -121,37 +119,37 @@ namespace Cantera
|
|||
* the density of the phase must be specified. An example of an XML file
|
||||
* this phase is given below.
|
||||
*
|
||||
* @verbatim
|
||||
<!-- phase NaCl(S) -->
|
||||
<phase dim="3" id="NaCl(S)">
|
||||
<elementArray datasrc="elements.xml">
|
||||
Na Cl
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_NaCl(S)"> NaCl(S) </speciesArray>
|
||||
<thermo model="StoichSubstanceSSTP">
|
||||
<density units="g/cm3">2.165</density>
|
||||
</thermo>
|
||||
<transport model="None"/>
|
||||
<kinetics model="none"/>
|
||||
</phase>
|
||||
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_NaCl(S)">
|
||||
<!-- species NaCl(S) -->
|
||||
<species name="NaCl(S)">
|
||||
<atomArray> Na:1 Cl:1 </atomArray>
|
||||
<thermo>
|
||||
<Shomate Pref="1 bar" Tmax="1075.0" Tmin="250.0">
|
||||
<floatArray size="7">
|
||||
50.72389, 6.672267, -2.517167,
|
||||
10.15934, -0.200675, -427.2115,
|
||||
130.3973
|
||||
</floatArray>
|
||||
</Shomate>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
</species>
|
||||
</speciesData> @endverbatim
|
||||
* @code
|
||||
* <!-- phase NaCl(S) -->
|
||||
* <phase dim="3" id="NaCl(S)">
|
||||
* <elementArray datasrc="elements.xml">
|
||||
* Na Cl
|
||||
* </elementArray>
|
||||
* <speciesArray datasrc="#species_NaCl(S)"> NaCl(S) </speciesArray>
|
||||
* <thermo model="StoichSubstanceSSTP">
|
||||
* <density units="g/cm3">2.165</density>
|
||||
* </thermo>
|
||||
* <transport model="None"/>
|
||||
* <kinetics model="none"/>
|
||||
* </phase>
|
||||
*
|
||||
* <!-- species definitions -->
|
||||
* <speciesData id="species_NaCl(S)">
|
||||
* <!-- species NaCl(S) -->
|
||||
* <species name="NaCl(S)">
|
||||
* <atomArray> Na:1 Cl:1 </atomArray>
|
||||
* <thermo>
|
||||
* <Shomate Pref="1 bar" Tmax="1075.0" Tmin="250.0">
|
||||
* <floatArray size="7">
|
||||
* 50.72389, 6.672267, -2.517167,
|
||||
* 10.15934, -0.200675, -427.2115,
|
||||
* 130.3973
|
||||
* </floatArray>
|
||||
* </Shomate>
|
||||
* </thermo>
|
||||
* <density units="g/cm3">2.165</density>
|
||||
* </species>
|
||||
* </speciesData> @endcode
|
||||
*
|
||||
* The model attribute, "StoichSubstanceSSTP", on the thermo element
|
||||
* identifies the phase as being a StoichSubstanceSSTP object.
|
||||
|
|
@ -160,9 +158,7 @@ namespace Cantera
|
|||
*/
|
||||
class StoichSubstanceSSTP : public SingleSpeciesTP
|
||||
{
|
||||
|
||||
public:
|
||||
|
||||
//! Default constructor for the StoichSubstanceSSTP class
|
||||
StoichSubstanceSSTP();
|
||||
|
||||
|
|
@ -195,7 +191,7 @@ public:
|
|||
*/
|
||||
StoichSubstanceSSTP& operator=(const StoichSubstanceSSTP& right);
|
||||
|
||||
//! Destructor for the routine (virtual)
|
||||
//! Destructor
|
||||
virtual ~StoichSubstanceSSTP();
|
||||
|
||||
//! Duplication function
|
||||
|
|
@ -208,12 +204,6 @@ public:
|
|||
*/
|
||||
ThermoPhase* duplMyselfAsThermoPhase() const;
|
||||
|
||||
/**
|
||||
*
|
||||
* @name Utilities
|
||||
* @{
|
||||
*/
|
||||
|
||||
/**
|
||||
* Equation of state flag.
|
||||
*
|
||||
|
|
@ -221,18 +211,8 @@ public:
|
|||
*/
|
||||
virtual int eosType() const;
|
||||
|
||||
/**
|
||||
* @}
|
||||
* @name Molar Thermodynamic Properties of the Solution
|
||||
* @{
|
||||
*/
|
||||
|
||||
/**
|
||||
* @}
|
||||
* @name Mechanical Equation of State
|
||||
* @{
|
||||
*/
|
||||
|
||||
//! @name Mechanical Equation of State
|
||||
//! @{
|
||||
|
||||
//! Report the Pressure. Units: Pa.
|
||||
/*!
|
||||
|
|
@ -353,13 +333,15 @@ public:
|
|||
* 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
|
||||
*
|
||||
* 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.
|
||||
|
|
@ -367,14 +349,6 @@ public:
|
|||
virtual void getUnitsStandardConc(doublereal* uA, int k = 0,
|
||||
int sizeUA = 6) const;
|
||||
|
||||
//@}
|
||||
/// @name Partial Molar Properties of the Solution
|
||||
///
|
||||
/// These properties are handled by the parent class,
|
||||
/// SingleSpeciesTP
|
||||
//@{
|
||||
|
||||
|
||||
//@}
|
||||
/// @name Properties of the Standard State of the Species in the Solution
|
||||
//@{
|
||||
|
|
@ -440,15 +414,7 @@ public:
|
|||
* Length: m_kk
|
||||
*/
|
||||
virtual void getIntEnergy_RT_ref(doublereal* urt) const;
|
||||
|
||||
/*
|
||||
* ---- Critical State Properties
|
||||
*/
|
||||
|
||||
|
||||
/*
|
||||
* ---- Saturation Properties
|
||||
*/
|
||||
// @}
|
||||
|
||||
/*
|
||||
* @internal Initialize. This method is provided to allow
|
||||
|
|
@ -465,7 +431,6 @@ public:
|
|||
*/
|
||||
virtual void initThermo();
|
||||
|
||||
|
||||
virtual void initThermoXML(XML_Node& phaseNode, const std::string& id);
|
||||
|
||||
//! Set the equation of state parameters
|
||||
|
|
@ -508,32 +473,26 @@ public:
|
|||
*
|
||||
* eosdata points to the thermo block, and looks like this:
|
||||
*
|
||||
* @verbatim
|
||||
<phase id="stoichsolid" >
|
||||
<thermo model="StoichSubstance">
|
||||
<density units="g/cm3">3.52</density>
|
||||
</thermo>
|
||||
</phase> @endverbatim
|
||||
*
|
||||
* @code
|
||||
* <phase id="stoichsolid" >
|
||||
* <thermo model="StoichSubstance">
|
||||
* <density units="g/cm3">3.52</density>
|
||||
* </thermo>
|
||||
* </phase>
|
||||
* @endcode
|
||||
*/
|
||||
virtual void setParametersFromXML(const XML_Node& eosdata);
|
||||
|
||||
protected:
|
||||
|
||||
};
|
||||
|
||||
//! Class %electrodeElectron represents an electron in a
|
||||
//! metal using the Standard hydrogen reference electrode
|
||||
/*!
|
||||
*
|
||||
* The class is based on the electron have a chemical potential
|
||||
* equal to one-half of the entropy of the H2 gas at 1 bar.
|
||||
*
|
||||
*/
|
||||
class electrodeElectron : public StoichSubstanceSSTP
|
||||
{
|
||||
public:
|
||||
|
||||
//! Default constructor for the electrodeElectron class
|
||||
electrodeElectron();
|
||||
|
||||
|
|
@ -566,7 +525,7 @@ public:
|
|||
*/
|
||||
electrodeElectron& operator=(const electrodeElectron& right);
|
||||
|
||||
//! Destructor for the routine (virtual)
|
||||
//! Destructor
|
||||
virtual ~electrodeElectron();
|
||||
|
||||
void setParametersFromXML(const XML_Node& eosdata);
|
||||
|
|
|
|||
|
|
@ -52,7 +52,7 @@ class WaterProps;
|
|||
* - Delta_Hfo_idealgas(298.15) = -241.826 kJ/gmol
|
||||
* - So_idealgas(298.15, 1bar) = 188.835 J/gmolK
|
||||
*
|
||||
* ref -> (http://webbook.nist.gov)
|
||||
* (From http://webbook.nist.gov)
|
||||
*
|
||||
* The "o" here refers to a hypothetical ideal gas state. The way
|
||||
* we achieve this in practice is to evaluate at a very low pressure
|
||||
|
|
@ -104,30 +104,27 @@ class WaterProps;
|
|||
* An example of an XML Element named phase setting up a WaterSSTP object with
|
||||
* id "water" is given below.
|
||||
*
|
||||
* @verbatim
|
||||
<!-- phase water -->
|
||||
<phase dim="3" id="water">
|
||||
<elementArray datasrc="elements.xml">O H </elementArray>
|
||||
<speciesArray datasrc="#species_data">H2O</speciesArray>
|
||||
<state>
|
||||
<temperature units="K">300.0</temperature>
|
||||
<pressure units="Pa">101325.0</pressure>
|
||||
</state>
|
||||
<thermo model="PureLiquidWater"/>
|
||||
<kinetics model="none"/>
|
||||
</phase>
|
||||
@endverbatim
|
||||
* @code
|
||||
* <!-- phase water -->
|
||||
* <phase dim="3" id="water">
|
||||
* <elementArray datasrc="elements.xml">O H </elementArray>
|
||||
* <speciesArray datasrc="#species_data">H2O</speciesArray>
|
||||
* <state>
|
||||
* <temperature units="K">300.0</temperature>
|
||||
* <pressure units="Pa">101325.0</pressure>
|
||||
* </state>
|
||||
* <thermo model="PureLiquidWater"/>
|
||||
* <kinetics model="none"/>
|
||||
* </phase>
|
||||
* @endcode
|
||||
*
|
||||
* Note the model "PureLiquidWater" indicates the usage of the WaterSSTP object.
|
||||
*
|
||||
* @ingroup thermoprops
|
||||
*
|
||||
*/
|
||||
class WaterSSTP : public SingleSpeciesTP
|
||||
{
|
||||
|
||||
public:
|
||||
|
||||
//! Base constructor
|
||||
WaterSSTP();
|
||||
|
||||
|
|
@ -157,25 +154,17 @@ public:
|
|||
//! Duplicator from a ThermoPhase object
|
||||
ThermoPhase* duplMyselfAsThermoPhase() const;
|
||||
|
||||
/**
|
||||
*
|
||||
* @name Utilities
|
||||
* @{
|
||||
*/
|
||||
virtual int eosType() const {
|
||||
return -1;
|
||||
}
|
||||
|
||||
/**
|
||||
* @}
|
||||
* @name Molar Thermodynamic Properties of the Solution --------------
|
||||
* @{
|
||||
*/
|
||||
//! @name Molar Thermodynamic Properties of the Solution
|
||||
//! @{
|
||||
|
||||
virtual doublereal cv_mole() const;
|
||||
|
||||
//@}
|
||||
/// @name Mechanical Equation of State Properties ---------------------
|
||||
/// @name Mechanical Equation of State Properties
|
||||
//@{
|
||||
|
||||
virtual doublereal pressure() const;
|
||||
|
|
@ -212,28 +201,9 @@ public:
|
|||
*/
|
||||
virtual doublereal dthermalExpansionCoeffdT() const;
|
||||
|
||||
/**
|
||||
* @}
|
||||
* @name Potential Energy
|
||||
* @{
|
||||
*/
|
||||
|
||||
/**
|
||||
* @}
|
||||
* @name Activities, Standard States, and Activity Concentrations
|
||||
* @{
|
||||
*/
|
||||
|
||||
//@}
|
||||
/// @name Partial Molar Properties of the Solution -----------------
|
||||
//@{
|
||||
|
||||
|
||||
//@}
|
||||
/// @name Properties of the Standard State of the Species
|
||||
// in the Solution --
|
||||
//@{
|
||||
|
||||
//! @}
|
||||
//! @name Properties of the Standard State of the Species in the Solution
|
||||
//! @{
|
||||
|
||||
//! Get the gibbs function for the species
|
||||
//! standard states at the current T and P of the solution.
|
||||
|
|
@ -256,14 +226,12 @@ public:
|
|||
//! Get the array of nondimensional Enthalpy functions for the standard state species
|
||||
//! at the current <I>T</I> and <I>P</I> of the solution.
|
||||
/*!
|
||||
*
|
||||
* @param hrt Vector of length m_kk, which on return
|
||||
* will contain the nondimensional
|
||||
* standard state enthalpy of species <I>k</I>
|
||||
*/
|
||||
void getEnthalpy_RT(doublereal* hrt) const;
|
||||
|
||||
|
||||
//! Get the nondimensional Entropies for the species
|
||||
//! standard states at the current T and P of the solution.
|
||||
/*!
|
||||
|
|
@ -276,7 +244,6 @@ public:
|
|||
//! Get the nondimensional heat capacity at constant pressure
|
||||
//! function for the species standard states at the current T and P of the solution.
|
||||
/*!
|
||||
*
|
||||
* @param cpr Vector of length m_kk, which on return
|
||||
* will contain the nondimensional
|
||||
* constant pressure heat capacity for species <I>k</I>
|
||||
|
|
@ -287,7 +254,6 @@ public:
|
|||
//! internal Energies of the standard state at the current
|
||||
//! temperature and pressure of the solution for each species.
|
||||
/*!
|
||||
*
|
||||
* @param urt Output vector of standard state nondimensional internal energies.
|
||||
* Length: m_kk.
|
||||
*/
|
||||
|
|
@ -299,7 +265,6 @@ public:
|
|||
* All functions in this group need to be overrided, because
|
||||
* the m_spthermo SpeciesThermo function is not adequate for
|
||||
* the real equation of state.
|
||||
*
|
||||
*/
|
||||
//@{
|
||||
|
||||
|
|
@ -322,12 +287,10 @@ public:
|
|||
*/
|
||||
virtual void getGibbs_RT_ref(doublereal* grt) const;
|
||||
|
||||
|
||||
/*!
|
||||
* Returns the vector of the
|
||||
* gibbs function of the reference state at the current temperature
|
||||
* of the solution and the reference pressure for the species.
|
||||
* units = J/kmol
|
||||
* Returns the vector of the gibbs function of the reference state at the
|
||||
* current temperature of the solution and the reference pressure for the
|
||||
* species. units = J/kmol
|
||||
*
|
||||
* @param g Output vector containing the reference state
|
||||
* Gibbs Free energies. Length: m_kk. Units: J/kmol.
|
||||
|
|
@ -365,6 +328,7 @@ public:
|
|||
* Length: m_kk.
|
||||
*/
|
||||
virtual void getStandardVolumes_ref(doublereal* vol) const;
|
||||
//! @}
|
||||
|
||||
/// critical temperature
|
||||
virtual doublereal critTemperature() const;
|
||||
|
|
@ -375,11 +339,6 @@ public:
|
|||
/// critical density
|
||||
virtual doublereal critDensity() const;
|
||||
|
||||
/// saturation temperature
|
||||
//virtual doublereal satTemperature(doublereal p) const;
|
||||
|
||||
|
||||
|
||||
/// saturation pressure
|
||||
/*!
|
||||
* @param t Temperature (kelvin)
|
||||
|
|
@ -465,7 +424,6 @@ public:
|
|||
|
||||
//! Set equation of state parameter values from XML entries.
|
||||
/*!
|
||||
*
|
||||
* This method is called by function importPhase() in
|
||||
* file importCTML.cpp when processing a phase definition in
|
||||
* an input file. It should be overloaded in subclasses to set
|
||||
|
|
@ -488,9 +446,7 @@ public:
|
|||
return m_waterProps;
|
||||
}
|
||||
|
||||
|
||||
protected:
|
||||
|
||||
/**
|
||||
* @internal
|
||||
* This internal routine must be overwritten because
|
||||
|
|
@ -545,6 +501,3 @@ private:
|
|||
}
|
||||
|
||||
#endif
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -9,7 +9,6 @@
|
|||
* Copyright (2005) Sandia Corporation. Under the terms of
|
||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||
* U.S. Government retains certain rights in this software.
|
||||
*
|
||||
*/
|
||||
|
||||
#include "cantera/base/ct_defs.h"
|
||||
|
|
@ -23,27 +22,16 @@
|
|||
#include "cantera/thermo/SimpleThermo.h"
|
||||
namespace Cantera
|
||||
{
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* ---- Constructors -------
|
||||
*/
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Default Constructor for the FixedChemPotSSTP class
|
||||
*/
|
||||
|
||||
FixedChemPotSSTP::FixedChemPotSSTP() :
|
||||
SingleSpeciesTP(),
|
||||
chemPot_(0.0)
|
||||
{
|
||||
}
|
||||
//====================================================================================================================
|
||||
// Create and initialize a FixedChemPotSSTP ThermoPhase object
|
||||
// from an ASCII input file
|
||||
/*
|
||||
* @param infile name of the input file
|
||||
* @param id name of the phase id in the file.
|
||||
* If this is blank, the first phase in the file is used.
|
||||
*/
|
||||
|
||||
FixedChemPotSSTP::FixedChemPotSSTP(const std::string& infile, std::string id) :
|
||||
SingleSpeciesTP(),
|
||||
chemPot_(0.0)
|
||||
|
|
@ -66,12 +54,7 @@ FixedChemPotSSTP::FixedChemPotSSTP(const std::string& infile, std::string id) :
|
|||
}
|
||||
importPhase(*xphase, this);
|
||||
}
|
||||
//====================================================================================================================
|
||||
// Full Constructor.
|
||||
/*
|
||||
* @param phaseRef XML node pointing to a FixedChemPotSSTP description
|
||||
* @param id Id of the phase.
|
||||
*/
|
||||
|
||||
FixedChemPotSSTP::FixedChemPotSSTP(XML_Node& xmlphase, const std::string& id) :
|
||||
SingleSpeciesTP(),
|
||||
chemPot_(0.0)
|
||||
|
|
@ -96,7 +79,7 @@ FixedChemPotSSTP::FixedChemPotSSTP(XML_Node& xmlphase, const std::string& id) :
|
|||
chemPot_ = (m_h0_RT[0] - m_s0_R[0]) * GasConstant * temperature();
|
||||
}
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
FixedChemPotSSTP::FixedChemPotSSTP(const std::string& Ename, doublereal val) :
|
||||
SingleSpeciesTP(),
|
||||
chemPot_(0.0)
|
||||
|
|
@ -146,21 +129,12 @@ FixedChemPotSSTP::FixedChemPotSSTP(const std::string& Ename, doublereal val) :
|
|||
s = 0;
|
||||
}
|
||||
|
||||
//====================================================================================================================
|
||||
// Copy constructor
|
||||
/*
|
||||
* @param right Object to be copied
|
||||
*/
|
||||
FixedChemPotSSTP::FixedChemPotSSTP(const FixedChemPotSSTP& right) :
|
||||
SingleSpeciesTP()
|
||||
{
|
||||
*this = operator=(right);
|
||||
}
|
||||
//====================================================================================================================
|
||||
// Assignment operator
|
||||
/*
|
||||
* @param right Object to be copied
|
||||
*/
|
||||
|
||||
FixedChemPotSSTP&
|
||||
FixedChemPotSSTP::operator=(const FixedChemPotSSTP& right)
|
||||
{
|
||||
|
|
@ -171,156 +145,68 @@ FixedChemPotSSTP::operator=(const FixedChemPotSSTP& right)
|
|||
}
|
||||
return *this;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Destructor for the routine (virtual)
|
||||
*
|
||||
*/
|
||||
|
||||
FixedChemPotSSTP::~FixedChemPotSSTP()
|
||||
{
|
||||
}
|
||||
//====================================================================================================================
|
||||
// Duplication function
|
||||
/*
|
||||
* This virtual function is used to create a duplicate of the
|
||||
* current phase. It's used to duplicate the phase when given
|
||||
* a ThermoPhase pointer to the phase.
|
||||
*
|
||||
* @return It returns a ThermoPhase pointer.
|
||||
*/
|
||||
|
||||
ThermoPhase* FixedChemPotSSTP::duplMyselfAsThermoPhase() const
|
||||
{
|
||||
return new FixedChemPotSSTP(*this);
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
/*
|
||||
* ---- Utilities -----
|
||||
*/
|
||||
|
||||
/*
|
||||
* Equation of state flag. Returns the value cStoichSubstance,
|
||||
* defined in mix_defs.h.
|
||||
*/
|
||||
int FixedChemPotSSTP::eosType() const
|
||||
{
|
||||
return cFixedChemPot;
|
||||
}
|
||||
|
||||
/*
|
||||
* ---- Molar Thermodynamic properties of the solution ----
|
||||
*/
|
||||
|
||||
/*
|
||||
* ----- Mechanical Equation of State ------
|
||||
*/
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Pressure. Units: Pa.
|
||||
* For an incompressible substance, the density is independent
|
||||
* of pressure. This method simply returns the stored
|
||||
* pressure value.
|
||||
*/
|
||||
|
||||
doublereal FixedChemPotSSTP::pressure() const
|
||||
{
|
||||
return m_press;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Set the pressure at constant temperature. Units: Pa.
|
||||
* For an incompressible substance, the density is
|
||||
* independent of pressure. Therefore, this method only
|
||||
* stores the specified pressure value. It does not
|
||||
* modify the density.
|
||||
*/
|
||||
|
||||
void FixedChemPotSSTP::setPressure(doublereal p)
|
||||
{
|
||||
m_press = p;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* The isothermal compressibility. Units: 1/Pa.
|
||||
* The isothermal compressibility is defined as
|
||||
* \f[
|
||||
* \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T
|
||||
* \f]
|
||||
*
|
||||
* It's equal to zero for this model, since the molar volume
|
||||
* doesn't change with pressure or temperature.
|
||||
*/
|
||||
|
||||
doublereal FixedChemPotSSTP::isothermalCompressibility() const
|
||||
{
|
||||
return 0.0;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* The thermal expansion coefficient. Units: 1/K.
|
||||
* The thermal expansion coefficient is defined as
|
||||
*
|
||||
* \f[
|
||||
* \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P
|
||||
* \f]
|
||||
*
|
||||
* It's equal to zero for this model, since the molar volume
|
||||
* doesn't change with pressure or temperature.
|
||||
*/
|
||||
|
||||
doublereal FixedChemPotSSTP::thermalExpansionCoeff() const
|
||||
{
|
||||
return 0.0;
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
/*
|
||||
* ---- Chemical Potentials and Activities ----
|
||||
*/
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* This method returns the array of generalized
|
||||
* concentrations. For a stoichiometric substance, there is
|
||||
* only one species, and the generalized concentration is 1.0.
|
||||
*/
|
||||
void FixedChemPotSSTP::
|
||||
getActivityConcentrations(doublereal* c) const
|
||||
|
||||
void FixedChemPotSSTP::getActivityConcentrations(doublereal* c) const
|
||||
{
|
||||
c[0] = 1.0;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* The standard concentration. This is defined as the concentration
|
||||
* by which the generalized concentration is normalized to produce
|
||||
* the activity.
|
||||
*/
|
||||
|
||||
doublereal FixedChemPotSSTP::standardConcentration(size_t k) const
|
||||
{
|
||||
return 1.0;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Returns the natural logarithm of the standard
|
||||
* concentration of the kth species
|
||||
*/
|
||||
|
||||
doublereal FixedChemPotSSTP::logStandardConc(size_t 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.
|
||||
*
|
||||
* 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
|
||||
*/
|
||||
|
||||
void FixedChemPotSSTP::
|
||||
getUnitsStandardConc(doublereal* uA, int k, int sizeUA) const
|
||||
{
|
||||
|
|
@ -328,167 +214,97 @@ getUnitsStandardConc(doublereal* uA, int k, int sizeUA) const
|
|||
uA[i] = 0;
|
||||
}
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
/*
|
||||
* ---- Partial Molar Properties of the Solution ----
|
||||
*/
|
||||
|
||||
void FixedChemPotSSTP::getPartialMolarVolumes(doublereal* vbar) const
|
||||
{
|
||||
vbar[0] = 0.0;
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
/*
|
||||
* ---- Properties of the Standard State of the Species in the Solution
|
||||
* ----
|
||||
* Properties of the Standard State of the Species in the Solution
|
||||
*/
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Get the array of chemical potentials at unit activity
|
||||
* \f$ \mu^0_k \f$.
|
||||
*
|
||||
* For a stoichiometric substance, there is no activity term in
|
||||
* the chemical potential expression, and therefore the
|
||||
* standard chemical potential and the chemical potential
|
||||
* are both equal to the molar Gibbs function.
|
||||
*/
|
||||
void FixedChemPotSSTP::
|
||||
getStandardChemPotentials(doublereal* mu0) const
|
||||
|
||||
void FixedChemPotSSTP::getStandardChemPotentials(doublereal* mu0) const
|
||||
{
|
||||
mu0[0] = chemPot_;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Get the nondimensional Enthalpy functions for the species
|
||||
* at their standard states at the current
|
||||
* <I>T</I> and <I>P</I> of the solution.
|
||||
* Molar enthalpy. Units: J/kmol. For an incompressible,
|
||||
* stoichiometric substance, the internal energy is
|
||||
* independent of pressure, and therefore the molar enthalpy
|
||||
* is \f[ \hat h(T, P) = \hat u(T) + P \hat v \f], where the
|
||||
* molar specific volume is constant.
|
||||
*/
|
||||
|
||||
void FixedChemPotSSTP::getEnthalpy_RT(doublereal* hrt) const
|
||||
{
|
||||
double rt = _RT();
|
||||
hrt[0] = chemPot_ / rt;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Get the array of nondimensional Entropy functions for the
|
||||
* standard state species
|
||||
* at the current <I>T</I> and <I>P</I> of the solution.
|
||||
*/
|
||||
|
||||
void FixedChemPotSSTP::getEntropy_R(doublereal* sr) const
|
||||
{
|
||||
sr[0] = 0.0;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Get the nondimensional Gibbs functions for the species
|
||||
* at their standard states of solution at the current T and P
|
||||
* of the solution
|
||||
*/
|
||||
|
||||
void FixedChemPotSSTP::getGibbs_RT(doublereal* grt) const
|
||||
{
|
||||
double rt = _RT();
|
||||
grt[0] = chemPot_ / rt;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Get the nondimensional Gibbs functions for the standard
|
||||
* state of the species at the current T and P.
|
||||
*/
|
||||
|
||||
void FixedChemPotSSTP::getCp_R(doublereal* cpr) const
|
||||
{
|
||||
cpr[0] = 0.0;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Molar internal energy (J/kmol).
|
||||
* For an incompressible,
|
||||
* stoichiometric substance, the molar internal energy is
|
||||
* independent of pressure. Since the thermodynamic properties
|
||||
* are specified by giving the standard-state enthalpy, the
|
||||
* term \f$ P_0 \hat v\f$ is subtracted from the specified molar
|
||||
* enthalpy to compute the molar internal energy.
|
||||
*/
|
||||
|
||||
void FixedChemPotSSTP::getIntEnergy_RT(doublereal* urt) const
|
||||
{
|
||||
urt[0] = chemPot_;
|
||||
}
|
||||
//====================================================================================================================
|
||||
// Get the molar volumes of each species in their standard
|
||||
// states at the current <I>T</I> and <I>P</I> of the solution.
|
||||
/*
|
||||
* units = m^3 / kmol
|
||||
*
|
||||
* We set this to zero
|
||||
*
|
||||
* @param vbar On output this contains the standard volume of the species
|
||||
* and phase (m^3/kmol). Vector of length 1
|
||||
*/
|
||||
|
||||
void FixedChemPotSSTP::getStandardVolumes(doublereal* vbar) const
|
||||
{
|
||||
vbar[0] = 0.0;
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
/*
|
||||
* ---- Thermodynamic Values for the Species Reference States ----
|
||||
*/
|
||||
//====================================================================================================================
|
||||
|
||||
void FixedChemPotSSTP::getIntEnergy_RT_ref(doublereal* urt) const
|
||||
{
|
||||
urt[0] = chemPot_;
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
void FixedChemPotSSTP::getEnthalpy_RT_ref(doublereal* hrt) const
|
||||
{
|
||||
double rt = _RT();
|
||||
hrt[0] = chemPot_ / rt;
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
void FixedChemPotSSTP::getEntropy_R_ref(doublereal* sr) const
|
||||
{
|
||||
sr[0] = 0.0;
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
void FixedChemPotSSTP::getGibbs_RT_ref(doublereal* grt) const
|
||||
{
|
||||
double rt = _RT();
|
||||
grt[0] = chemPot_ / rt;
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
void FixedChemPotSSTP::getGibbs_ref(doublereal* g) const
|
||||
{
|
||||
g[0] = chemPot_;
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
void FixedChemPotSSTP::getCp_R_ref(doublereal* cpr) const
|
||||
{
|
||||
cpr[0] = 0.0;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* ---- Saturation Properties
|
||||
*/
|
||||
//====================================================================================================================
|
||||
|
||||
/*
|
||||
* ---- Initialization and Internal functions
|
||||
*/
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* @internal Initialize. This method is provided to allow
|
||||
* subclasses to perform any initialization required after all
|
||||
* species have been added. For example, it might be used to
|
||||
* resize internal work arrays that must have an entry for
|
||||
* each species. The base class implementation does nothing,
|
||||
* and subclasses that do not require initialization do not
|
||||
* need to overload this method. When importing a CTML phase
|
||||
* description, this method is called just prior to returning
|
||||
* from function importPhase.
|
||||
*
|
||||
* @see importCTML.cpp
|
||||
*/
|
||||
|
||||
void FixedChemPotSSTP::initThermo()
|
||||
{
|
||||
/*
|
||||
|
|
@ -496,7 +312,6 @@ void FixedChemPotSSTP::initThermo()
|
|||
*/
|
||||
SingleSpeciesTP::initThermo();
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
void FixedChemPotSSTP::initThermoXML(XML_Node& phaseNode, const std::string& id)
|
||||
{
|
||||
|
|
@ -517,36 +332,19 @@ void FixedChemPotSSTP::initThermoXML(XML_Node& phaseNode, const std::string& id)
|
|||
chemPot_ = val;
|
||||
}
|
||||
SingleSpeciesTP::initThermoXML(phaseNode, id);
|
||||
|
||||
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* setParameters:
|
||||
*
|
||||
* Generic routine that is used to set the parameters used
|
||||
* by this model.
|
||||
* C[0] = density of phase [ kg/m3 ]
|
||||
*/
|
||||
|
||||
void FixedChemPotSSTP::setParameters(int n, doublereal* const c)
|
||||
{
|
||||
chemPot_ = c[0];
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* getParameters:
|
||||
*
|
||||
* Generic routine that is used to get the parameters used
|
||||
* by this model.
|
||||
* n = 1
|
||||
* C[0] = density of phase [ kg/m3 ]
|
||||
*/
|
||||
|
||||
void FixedChemPotSSTP::getParameters(int& n, doublereal* const c) const
|
||||
{
|
||||
n = 1;
|
||||
c[0] = chemPot_;
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
void FixedChemPotSSTP::setParametersFromXML(const XML_Node& eosdata)
|
||||
{
|
||||
std::string model = eosdata["model"];
|
||||
|
|
@ -559,14 +357,10 @@ void FixedChemPotSSTP::setParametersFromXML(const XML_Node& eosdata)
|
|||
chemPot_ = val;
|
||||
}
|
||||
}
|
||||
//====================================================================================================================
|
||||
// Function to set the chemical potential directly
|
||||
/*
|
||||
* @param chemPot Value of the chemical potential (units J/kmol)
|
||||
*/
|
||||
|
||||
void FixedChemPotSSTP::setChemicalPotential(doublereal chemPot)
|
||||
{
|
||||
chemPot_ = chemPot;
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
}
|
||||
|
|
|
|||
|
|
@ -26,23 +26,13 @@ namespace Cantera
|
|||
/*
|
||||
* ---- Constructors -------
|
||||
*/
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Default Constructor for the MetalSHEelectrons class
|
||||
*/
|
||||
|
||||
MetalSHEelectrons::MetalSHEelectrons():
|
||||
SingleSpeciesTP(),
|
||||
xdef_(0)
|
||||
{
|
||||
}
|
||||
//====================================================================================================================
|
||||
// Create and initialize a MetalSHEelectrons ThermoPhase object
|
||||
// from an ASCII input file
|
||||
/*
|
||||
* @param infile name of the input file
|
||||
* @param id name of the phase id in the file.
|
||||
* If this is blank, the first phase in the file is used.
|
||||
*/
|
||||
|
||||
MetalSHEelectrons::MetalSHEelectrons(const std::string& infile, std::string id) :
|
||||
SingleSpeciesTP(),
|
||||
xdef_(0)
|
||||
|
|
@ -71,12 +61,7 @@ MetalSHEelectrons::MetalSHEelectrons(const std::string& infile, std::string id)
|
|||
}
|
||||
importPhase(*xphase, this);
|
||||
}
|
||||
//====================================================================================================================
|
||||
// Full Constructor.
|
||||
/*
|
||||
* @param phaseRef XML node pointing to a MetalSHEelectrons description
|
||||
* @param id Id of the phase.
|
||||
*/
|
||||
|
||||
MetalSHEelectrons::MetalSHEelectrons(XML_Node& xmlphase, const std::string& id) :
|
||||
SingleSpeciesTP(),
|
||||
xdef_(0)
|
||||
|
|
@ -96,32 +81,20 @@ MetalSHEelectrons::MetalSHEelectrons(XML_Node& xmlphase, const std::string& id)
|
|||
}
|
||||
importPhase(xmlphase, this);
|
||||
}
|
||||
//====================================================================================================================
|
||||
// Copy constructor
|
||||
/*
|
||||
* @param right Object to be copied
|
||||
*/
|
||||
|
||||
MetalSHEelectrons::MetalSHEelectrons(const MetalSHEelectrons& right) :
|
||||
SingleSpeciesTP()
|
||||
{
|
||||
operator=(right);
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Destructor for the routine (virtual)
|
||||
*
|
||||
*/
|
||||
|
||||
MetalSHEelectrons::~MetalSHEelectrons()
|
||||
{
|
||||
if (xdef_) {
|
||||
delete xdef_;
|
||||
}
|
||||
}
|
||||
//====================================================================================================================
|
||||
// Assignment operator
|
||||
/*
|
||||
* @param right Object to be copied
|
||||
*/
|
||||
|
||||
MetalSHEelectrons&
|
||||
MetalSHEelectrons::operator=(const MetalSHEelectrons& right)
|
||||
{
|
||||
|
|
@ -136,150 +109,65 @@ MetalSHEelectrons::operator=(const MetalSHEelectrons& right)
|
|||
|
||||
return *this;
|
||||
}
|
||||
//====================================================================================================================
|
||||
// Duplication function
|
||||
/*
|
||||
* This virtual function is used to create a duplicate of the
|
||||
* current phase. It's used to duplicate the phase when given
|
||||
* a ThermoPhase pointer to the phase.
|
||||
*
|
||||
* @return It returns a ThermoPhase pointer.
|
||||
*/
|
||||
|
||||
ThermoPhase* MetalSHEelectrons::duplMyselfAsThermoPhase() const
|
||||
{
|
||||
return new MetalSHEelectrons(*this);
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
/*
|
||||
* ---- Utilities -----
|
||||
*/
|
||||
|
||||
/*
|
||||
* Equation of state flag. Returns the value cStoichSubstance,
|
||||
* defined in mix_defs.h.
|
||||
*/
|
||||
int MetalSHEelectrons::eosType() const
|
||||
{
|
||||
return cMetalSHEelectrons;
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
/*
|
||||
* ---- Molar Thermodynamic properties of the solution ----
|
||||
*/
|
||||
|
||||
/**
|
||||
* ----- Mechanical Equation of State ------
|
||||
*/
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Pressure. Units: Pa.
|
||||
* For an incompressible substance, the density is independent
|
||||
* of pressure. This method simply returns the stored
|
||||
* pressure value.
|
||||
*/
|
||||
|
||||
doublereal MetalSHEelectrons::pressure() const
|
||||
{
|
||||
return m_press;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Set the pressure at constant temperature. Units: Pa.
|
||||
* For an incompressible substance, the density is
|
||||
* independent of pressure. Therefore, this method only
|
||||
* stores the specified pressure value. It does not
|
||||
* modify the density.
|
||||
*/
|
||||
|
||||
void MetalSHEelectrons::setPressure(doublereal p)
|
||||
{
|
||||
m_press = p;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* The isothermal compressibility. Units: 1/Pa.
|
||||
* The isothermal compressibility is defined as
|
||||
* \f[
|
||||
* \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T
|
||||
* \f]
|
||||
*
|
||||
* It's equal to zero for this model, since the molar volume
|
||||
* doesn't change with pressure or temperature.
|
||||
*/
|
||||
|
||||
doublereal MetalSHEelectrons::isothermalCompressibility() const
|
||||
{
|
||||
return 1.0/pressure();
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* The thermal expansion coefficient. Units: 1/K.
|
||||
* The thermal expansion coefficient is defined as
|
||||
*
|
||||
* \f[
|
||||
* \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P
|
||||
* \f]
|
||||
*
|
||||
* It's equal to zero for this model, since the molar volume
|
||||
* doesn't change with pressure or temperature.
|
||||
*/
|
||||
|
||||
doublereal MetalSHEelectrons::thermalExpansionCoeff() const
|
||||
{
|
||||
return 1.0/temperature();
|
||||
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
/*
|
||||
* ---- Chemical Potentials and Activities ----
|
||||
*/
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* This method returns the array of generalized
|
||||
* concentrations. For a stoichiometric substance, there is
|
||||
* only one species, and the generalized concentration is 1.0.
|
||||
*/
|
||||
void MetalSHEelectrons::
|
||||
getActivityConcentrations(doublereal* c) const
|
||||
|
||||
void MetalSHEelectrons::getActivityConcentrations(doublereal* c) const
|
||||
{
|
||||
c[0] = 1.0;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* The standard concentration. This is defined as the concentration
|
||||
* by which the generalized concentration is normalized to produce
|
||||
* the activity.
|
||||
*/
|
||||
|
||||
doublereal MetalSHEelectrons::standardConcentration(size_t k) const
|
||||
{
|
||||
return 1.0;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Returns the natural logarithm of the standard
|
||||
* concentration of the kth species
|
||||
*/
|
||||
|
||||
doublereal MetalSHEelectrons::logStandardConc(size_t 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.
|
||||
*
|
||||
* 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
|
||||
*/
|
||||
|
||||
void MetalSHEelectrons::
|
||||
getUnitsStandardConc(doublereal* uA, int k, int sizeUA) const
|
||||
{
|
||||
|
|
@ -287,114 +175,48 @@ getUnitsStandardConc(doublereal* uA, int k, int sizeUA) const
|
|||
uA[i] = 0;
|
||||
}
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* ---- Partial Molar Properties of the Solution ----
|
||||
*/
|
||||
|
||||
//====================================================================================================================
|
||||
|
||||
/*
|
||||
* ---- Properties of the Standard State of the Species in the Solution
|
||||
* ----
|
||||
*/
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Get the array of chemical potentials at unit activity
|
||||
* \f$ \mu^0_k \f$.
|
||||
*
|
||||
* For a stoichiometric substance, there is no activity term in
|
||||
* the chemical potential expression, and therefore the
|
||||
* standard chemical potential and the chemical potential
|
||||
* are both equal to the molar Gibbs function.
|
||||
* Properties of the Standard State of the Species in the Solution
|
||||
*/
|
||||
|
||||
void MetalSHEelectrons::
|
||||
getStandardChemPotentials(doublereal* mu0) const
|
||||
{
|
||||
getGibbs_RT(mu0);
|
||||
mu0[0] *= GasConstant * temperature();
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Get the nondimensional Enthalpy functions for the species
|
||||
* at their standard states at the current
|
||||
* <I>T</I> and <I>P</I> of the solution.
|
||||
* Molar enthalpy. Units: J/kmol. For an incompressible,
|
||||
* stoichiometric substance, the internal energy is
|
||||
* independent of pressure, and therefore the molar enthalpy
|
||||
* is \f[ \hat h(T, P) = \hat u(T) + P \hat v \f], where the
|
||||
* molar specific volume is constant.
|
||||
*/
|
||||
|
||||
void MetalSHEelectrons::getEnthalpy_RT(doublereal* hrt) const
|
||||
{
|
||||
getEnthalpy_RT_ref(hrt);
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Get the array of nondimensional Entropy functions for the
|
||||
* standard state species
|
||||
* at the current <I>T</I> and <I>P</I> of the solution.
|
||||
*/
|
||||
|
||||
void MetalSHEelectrons::getEntropy_R(doublereal* sr) const
|
||||
{
|
||||
getEntropy_R_ref(sr);
|
||||
doublereal tmp = log(pressure() / m_p0);
|
||||
sr[0] -= tmp;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Get the nondimensional Gibbs functions for the species
|
||||
* at their standard states of solution at the current T and P
|
||||
* of the solution
|
||||
*/
|
||||
|
||||
void MetalSHEelectrons::getGibbs_RT(doublereal* grt) const
|
||||
{
|
||||
getGibbs_RT_ref(grt);
|
||||
doublereal tmp = log(pressure() / m_p0);
|
||||
grt[0] += tmp;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Get the nondimensional Gibbs functions for the standard
|
||||
* state of the species at the current T and P.
|
||||
*/
|
||||
|
||||
void MetalSHEelectrons::getCp_R(doublereal* cpr) const
|
||||
{
|
||||
_updateThermo();
|
||||
cpr[0] = m_cp0_R[0];
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Molar internal energy (J/kmol).
|
||||
* For an incompressible,
|
||||
* stoichiometric substance, the molar internal energy is
|
||||
* independent of pressure. Since the thermodynamic properties
|
||||
* are specified by giving the standard-state enthalpy, the
|
||||
* term \f$ P_0 \hat v\f$ is subtracted from the specified molar
|
||||
* enthalpy to compute the molar internal energy.
|
||||
*/
|
||||
void MetalSHEelectrons::getIntEnergy_RT(doublereal* urt) const
|
||||
{
|
||||
getEnthalpy_RT(urt);
|
||||
urt[0] -= 1.0;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* ---- Thermodynamic Values for the Species Reference States ----
|
||||
*/
|
||||
/*
|
||||
* Molar internal energy or the reference state at the current
|
||||
* temperature, T (J/kmol).
|
||||
* For an incompressible,
|
||||
* stoichiometric substance, the molar internal energy is
|
||||
* independent of pressure. Since the thermodynamic properties
|
||||
* are specified by giving the standard-state enthalpy, the
|
||||
* term \f$ P_0 \hat v\f$ is subtracted from the specified molar
|
||||
* enthalpy to compute the molar internal energy.
|
||||
*
|
||||
* Note, this is equal to the standard state internal energy
|
||||
* evaluated at the reference pressure.
|
||||
*/
|
||||
|
||||
void MetalSHEelectrons::getIntEnergy_RT_ref(doublereal* urt) const
|
||||
{
|
||||
_updateThermo();
|
||||
|
|
@ -403,29 +225,10 @@ void MetalSHEelectrons::getIntEnergy_RT_ref(doublereal* urt) const
|
|||
urt[0] = m_h0_RT[0] - PV / RT;
|
||||
}
|
||||
|
||||
/*
|
||||
* ---- Saturation Properties
|
||||
*/
|
||||
|
||||
|
||||
|
||||
/*
|
||||
* ---- Initialization and Internal functions
|
||||
*/
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* @internal Initialize. This method is provided to allow
|
||||
* subclasses to perform any initialization required after all
|
||||
* species have been added. For example, it might be used to
|
||||
* resize internal work arrays that must have an entry for
|
||||
* each species. The base class implementation does nothing,
|
||||
* and subclasses that do not require initialization do not
|
||||
* need to overload this method. When importing a CTML phase
|
||||
* description, this method is called just prior to returning
|
||||
* from function importPhase.
|
||||
*
|
||||
* @see importCTML.cpp
|
||||
*/
|
||||
|
||||
void MetalSHEelectrons::initThermo()
|
||||
{
|
||||
/*
|
||||
|
|
@ -433,7 +236,6 @@ void MetalSHEelectrons::initThermo()
|
|||
*/
|
||||
SingleSpeciesTP::initThermo();
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
void MetalSHEelectrons::initThermoXML(XML_Node& phaseNode, const std::string& id)
|
||||
{
|
||||
|
|
@ -452,7 +254,7 @@ void MetalSHEelectrons::initThermoXML(XML_Node& phaseNode, const std::string& id
|
|||
setDensity(dens);
|
||||
SingleSpeciesTP::initThermoXML(phaseNode, id);
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
XML_Node* MetalSHEelectrons::makeDefaultXMLTree()
|
||||
{
|
||||
XML_Node* xtop = new XML_Node("ctml", 0);
|
||||
|
|
@ -505,46 +307,20 @@ XML_Node* MetalSHEelectrons::makeDefaultXMLTree()
|
|||
|
||||
return xtop;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* setParameters:
|
||||
*
|
||||
* Generic routine that is used to set the parameters used
|
||||
* by this model.
|
||||
* C[0] = density of phase [ kg/m3 ]
|
||||
*/
|
||||
|
||||
void MetalSHEelectrons::setParameters(int n, doublereal* const c)
|
||||
{
|
||||
doublereal rho = c[0];
|
||||
setDensity(rho);
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* getParameters:
|
||||
*
|
||||
* Generic routine that is used to get the parameters used
|
||||
* by this model.
|
||||
* n = 1
|
||||
* C[0] = density of phase [ kg/m3 ]
|
||||
*/
|
||||
|
||||
void MetalSHEelectrons::getParameters(int& n, doublereal* const c) const
|
||||
{
|
||||
doublereal rho = density();
|
||||
n = 1;
|
||||
c[0] = rho;
|
||||
}
|
||||
//====================================================================================================================
|
||||
/*
|
||||
* Reads an xml data block for the parameters needed by this
|
||||
* routine. eosdata is a reference to the xml thermo block, and looks
|
||||
* like this:
|
||||
*
|
||||
* <phase id="stoichsolid" >
|
||||
* <thermo model="StoichSubstance">
|
||||
* <density units="g/cm3">3.52</density>
|
||||
* </thermo>
|
||||
* </phase>
|
||||
*/
|
||||
|
||||
void MetalSHEelectrons::setParametersFromXML(const XML_Node& eosdata)
|
||||
{
|
||||
std::string model = eosdata["model"];
|
||||
|
|
@ -558,6 +334,5 @@ void MetalSHEelectrons::setParametersFromXML(const XML_Node& eosdata)
|
|||
}
|
||||
setDensity(rho);
|
||||
}
|
||||
//====================================================================================================================
|
||||
|
||||
}
|
||||
|
|
|
|||
|
|
@ -31,21 +31,11 @@ namespace Cantera
|
|||
* ---- Constructors -------
|
||||
*/
|
||||
|
||||
/*
|
||||
* Default Constructor for the MineralEQ3 class
|
||||
*/
|
||||
MineralEQ3::MineralEQ3():
|
||||
StoichSubstanceSSTP()
|
||||
{
|
||||
}
|
||||
|
||||
// Create and initialize a MineralEQ3 ThermoPhase object
|
||||
// from an ASCII input file
|
||||
/*
|
||||
* @param infile name of the input file
|
||||
* @param id name of the phase id in the file.
|
||||
* If this is blank, the first phase in the file is used.
|
||||
*/
|
||||
MineralEQ3::MineralEQ3(const std::string& infile, std::string id) :
|
||||
StoichSubstanceSSTP()
|
||||
{
|
||||
|
|
@ -68,11 +58,6 @@ MineralEQ3::MineralEQ3(const std::string& infile, std::string id) :
|
|||
importPhase(*xphase, this);
|
||||
}
|
||||
|
||||
// Full Constructor.
|
||||
/*
|
||||
* @param phaseRef XML node pointing to a MineralEQ3 description
|
||||
* @param id Id of the phase.
|
||||
*/
|
||||
MineralEQ3::MineralEQ3(XML_Node& xmlphase, const std::string& id) :
|
||||
StoichSubstanceSSTP()
|
||||
{
|
||||
|
|
@ -92,20 +77,12 @@ MineralEQ3::MineralEQ3(XML_Node& xmlphase, const std::string& id) :
|
|||
importPhase(xmlphase, this);
|
||||
}
|
||||
|
||||
//! Copy constructor
|
||||
/*!
|
||||
* @param right Object to be copied
|
||||
*/
|
||||
MineralEQ3::MineralEQ3(const MineralEQ3& right) :
|
||||
StoichSubstanceSSTP()
|
||||
{
|
||||
*this = operator=(right);
|
||||
}
|
||||
|
||||
//! Assignment operator
|
||||
/*!
|
||||
* @param right Object to be copied
|
||||
*/
|
||||
MineralEQ3&
|
||||
MineralEQ3::operator=(const MineralEQ3& right)
|
||||
{
|
||||
|
|
@ -125,98 +102,43 @@ MineralEQ3::operator=(const MineralEQ3& right)
|
|||
return *this;
|
||||
}
|
||||
|
||||
/*
|
||||
* Destructor for the routine (virtual)
|
||||
*
|
||||
*/
|
||||
MineralEQ3::~MineralEQ3()
|
||||
{
|
||||
}
|
||||
|
||||
// Duplication function
|
||||
/*
|
||||
* This virtual function is used to create a duplicate of the
|
||||
* current phase. It's used to duplicate the phase when given
|
||||
* a ThermoPhase pointer to the phase.
|
||||
*
|
||||
* @return It returns a ThermoPhase pointer.
|
||||
*/
|
||||
ThermoPhase* MineralEQ3::duplMyselfAsThermoPhase() const
|
||||
{
|
||||
return new MineralEQ3(*this);
|
||||
}
|
||||
|
||||
|
||||
/*
|
||||
* ---- Utilities -----
|
||||
*/
|
||||
|
||||
/*
|
||||
* Equation of state flag. Returns the value cStoichSubstance,
|
||||
* defined in mix_defs.h.
|
||||
*/
|
||||
int MineralEQ3::eosType() const
|
||||
{
|
||||
return cStoichSubstance;
|
||||
}
|
||||
|
||||
/*
|
||||
* ---- Molar Thermodynamic properties of the solution ----
|
||||
*/
|
||||
|
||||
/**
|
||||
* ----- Mechanical Equation of State ------
|
||||
*/
|
||||
|
||||
/*
|
||||
* Pressure. Units: Pa.
|
||||
* For an incompressible substance, the density is independent
|
||||
* of pressure. This method simply returns the stored
|
||||
* pressure value.
|
||||
*/
|
||||
doublereal MineralEQ3::pressure() const
|
||||
{
|
||||
return m_press;
|
||||
}
|
||||
|
||||
/*
|
||||
* Set the pressure at constant temperature. Units: Pa.
|
||||
* For an incompressible substance, the density is
|
||||
* independent of pressure. Therefore, this method only
|
||||
* stores the specified pressure value. It does not
|
||||
* modify the density.
|
||||
*/
|
||||
void MineralEQ3::setPressure(doublereal p)
|
||||
{
|
||||
m_press = p;
|
||||
}
|
||||
|
||||
/*
|
||||
* The isothermal compressibility. Units: 1/Pa.
|
||||
* The isothermal compressibility is defined as
|
||||
* \f[
|
||||
* \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T
|
||||
* \f]
|
||||
*
|
||||
* It's equal to zero for this model, since the molar volume
|
||||
* doesn't change with pressure or temperature.
|
||||
*/
|
||||
doublereal MineralEQ3::isothermalCompressibility() const
|
||||
{
|
||||
return 0.0;
|
||||
}
|
||||
|
||||
/*
|
||||
* The thermal expansion coefficient. Units: 1/K.
|
||||
* The thermal expansion coefficient is defined as
|
||||
*
|
||||
* \f[
|
||||
* \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P
|
||||
* \f]
|
||||
*
|
||||
* It's equal to zero for this model, since the molar volume
|
||||
* doesn't change with pressure or temperature.
|
||||
*/
|
||||
doublereal MineralEQ3::thermalExpansionCoeff() const
|
||||
{
|
||||
return 0.0;
|
||||
|
|
@ -226,54 +148,22 @@ doublereal MineralEQ3::thermalExpansionCoeff() const
|
|||
* ---- Chemical Potentials and Activities ----
|
||||
*/
|
||||
|
||||
/*
|
||||
* This method returns the array of generalized
|
||||
* concentrations. For a stoichiometric substance, there is
|
||||
* only one species, and the generalized concentration is 1.0.
|
||||
*/
|
||||
void MineralEQ3::
|
||||
getActivityConcentrations(doublereal* c) const
|
||||
{
|
||||
c[0] = 1.0;
|
||||
}
|
||||
|
||||
/*
|
||||
* The standard concentration. This is defined as the concentration
|
||||
* by which the generalized concentration is normalized to produce
|
||||
* the activity.
|
||||
*/
|
||||
doublereal MineralEQ3::standardConcentration(size_t k) const
|
||||
{
|
||||
return 1.0;
|
||||
}
|
||||
|
||||
/*
|
||||
* Returns the natural logarithm of the standard
|
||||
* concentration of the kth species
|
||||
*/
|
||||
doublereal MineralEQ3::logStandardConc(size_t 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.
|
||||
*
|
||||
* 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
|
||||
*/
|
||||
void MineralEQ3::
|
||||
getUnitsStandardConc(doublereal* uA, int k, int sizeUA) const
|
||||
{
|
||||
|
|
@ -283,25 +173,9 @@ getUnitsStandardConc(doublereal* uA, int k, int sizeUA) const
|
|||
}
|
||||
|
||||
/*
|
||||
* ---- Partial Molar Properties of the Solution ----
|
||||
* Properties of the Standard State of the Species in the Solution
|
||||
*/
|
||||
|
||||
|
||||
|
||||
/*
|
||||
* ---- Properties of the Standard State of the Species in the Solution
|
||||
* ----
|
||||
*/
|
||||
|
||||
/*
|
||||
* Get the array of chemical potentials at unit activity
|
||||
* \f$ \mu^0_k \f$.
|
||||
*
|
||||
* For a stoichiometric substance, there is no activity term in
|
||||
* the chemical potential expression, and therefore the
|
||||
* standard chemical potential and the chemical potential
|
||||
* are both equal to the molar Gibbs function.
|
||||
*/
|
||||
void MineralEQ3::
|
||||
getStandardChemPotentials(doublereal* mu0) const
|
||||
{
|
||||
|
|
@ -309,16 +183,6 @@ getStandardChemPotentials(doublereal* mu0) const
|
|||
mu0[0] *= GasConstant * temperature();
|
||||
}
|
||||
|
||||
/*
|
||||
* Get the nondimensional Enthalpy functions for the species
|
||||
* at their standard states at the current
|
||||
* <I>T</I> and <I>P</I> of the solution.
|
||||
* Molar enthalpy. Units: J/kmol. For an incompressible,
|
||||
* stoichiometric substance, the internal energy is
|
||||
* independent of pressure, and therefore the molar enthalpy
|
||||
* is \f[ \hat h(T, P) = \hat u(T) + P \hat v \f], where the
|
||||
* molar specific volume is constant.
|
||||
*/
|
||||
void MineralEQ3::getEnthalpy_RT(doublereal* hrt) const
|
||||
{
|
||||
getEnthalpy_RT_ref(hrt);
|
||||
|
|
@ -327,46 +191,23 @@ void MineralEQ3::getEnthalpy_RT(doublereal* hrt) const
|
|||
hrt[0] += presCorrect / RT;
|
||||
}
|
||||
|
||||
/*
|
||||
* Get the array of nondimensional Entropy functions for the
|
||||
* standard state species
|
||||
* at the current <I>T</I> and <I>P</I> of the solution.
|
||||
*/
|
||||
void MineralEQ3::getEntropy_R(doublereal* sr) const
|
||||
{
|
||||
getEntropy_R_ref(sr);
|
||||
}
|
||||
|
||||
/*
|
||||
* Get the nondimensional Gibbs functions for the species
|
||||
* at their standard states of solution at the current T and P
|
||||
* of the solution
|
||||
*/
|
||||
void MineralEQ3::getGibbs_RT(doublereal* grt) const
|
||||
{
|
||||
getEnthalpy_RT(grt);
|
||||
grt[0] -= m_s0_R[0];
|
||||
}
|
||||
|
||||
/*
|
||||
* Get the nondimensional Gibbs functions for the standard
|
||||
* state of the species at the current T and P.
|
||||
*/
|
||||
void MineralEQ3::getCp_R(doublereal* cpr) const
|
||||
{
|
||||
_updateThermo();
|
||||
cpr[0] = m_cp0_R[0];
|
||||
}
|
||||
|
||||
/*
|
||||
* Molar internal energy (J/kmol).
|
||||
* For an incompressible,
|
||||
* stoichiometric substance, the molar internal energy is
|
||||
* independent of pressure. Since the thermodynamic properties
|
||||
* are specified by giving the standard-state enthalpy, the
|
||||
* term \f$ P_0 \hat v\f$ is subtracted from the specified molar
|
||||
* enthalpy to compute the molar internal energy.
|
||||
*/
|
||||
void MineralEQ3::getIntEnergy_RT(doublereal* urt) const
|
||||
{
|
||||
_updateThermo();
|
||||
|
|
@ -378,19 +219,7 @@ void MineralEQ3::getIntEnergy_RT(doublereal* urt) const
|
|||
/*
|
||||
* ---- Thermodynamic Values for the Species Reference States ----
|
||||
*/
|
||||
/*
|
||||
* Molar internal energy or the reference state at the current
|
||||
* temperature, T (J/kmol).
|
||||
* For an incompressible,
|
||||
* stoichiometric substance, the molar internal energy is
|
||||
* independent of pressure. Since the thermodynamic properties
|
||||
* are specified by giving the standard-state enthalpy, the
|
||||
* term \f$ P_0 \hat v\f$ is subtracted from the specified molar
|
||||
* enthalpy to compute the molar internal energy.
|
||||
*
|
||||
* Note, this is equal to the standard state internal energy
|
||||
* evaluated at the reference pressure.
|
||||
*/
|
||||
|
||||
void MineralEQ3::getIntEnergy_RT_ref(doublereal* urt) const
|
||||
{
|
||||
_updateThermo();
|
||||
|
|
@ -399,59 +228,24 @@ void MineralEQ3::getIntEnergy_RT_ref(doublereal* urt) const
|
|||
urt[0] = m_h0_RT[0] - PV / RT;
|
||||
}
|
||||
|
||||
/*
|
||||
* ---- Saturation Properties
|
||||
*/
|
||||
|
||||
|
||||
|
||||
/*
|
||||
* ---- Initialization and Internal functions
|
||||
*/
|
||||
|
||||
/**
|
||||
* @internal Initialize. This method is provided to allow
|
||||
* subclasses to perform any initialization required after all
|
||||
* species have been added. For example, it might be used to
|
||||
* resize internal work arrays that must have an entry for
|
||||
* each species. The base class implementation does nothing,
|
||||
* and subclasses that do not require initialization do not
|
||||
* need to overload this method. When importing a CTML phase
|
||||
* description, this method is called just prior to returning
|
||||
* from function importPhase.
|
||||
*
|
||||
* @see importCTML.cpp
|
||||
*/
|
||||
void MineralEQ3::initThermo()
|
||||
{
|
||||
|
||||
/*
|
||||
* Call the base class thermo initializer
|
||||
*/
|
||||
StoichSubstanceSSTP::initThermo();
|
||||
}
|
||||
|
||||
/**
|
||||
* setParameters:
|
||||
*
|
||||
* Generic routine that is used to set the parameters used
|
||||
* by this model.
|
||||
* C[0] = density of phase [ kg/m3 ]
|
||||
*/
|
||||
void MineralEQ3::setParameters(int n, doublereal* const c)
|
||||
{
|
||||
doublereal rho = c[0];
|
||||
setDensity(rho);
|
||||
}
|
||||
|
||||
/**
|
||||
* getParameters:
|
||||
*
|
||||
* Generic routine that is used to get the parameters used
|
||||
* by this model.
|
||||
* n = 1
|
||||
* C[0] = density of phase [ kg/m3 ]
|
||||
*/
|
||||
void MineralEQ3::getParameters(int& n, doublereal* const c) const
|
||||
{
|
||||
doublereal rho = density();
|
||||
|
|
@ -459,25 +253,6 @@ void MineralEQ3::getParameters(int& n, doublereal* const c) const
|
|||
c[0] = rho;
|
||||
}
|
||||
|
||||
// Initialize the phase parameters from an XML file.
|
||||
/*
|
||||
* initThermoXML() (virtual from ThermoPhase)
|
||||
*
|
||||
* This gets called from importPhase(). It processes the XML file
|
||||
* after the species are set up. This is the main routine for
|
||||
* reading in activity coefficient parameters.
|
||||
*
|
||||
* @param phaseNode This object must be the phase node of a
|
||||
* complete XML tree
|
||||
* description of the phase, including all of the
|
||||
* species data. In other words while "phase" must
|
||||
* point to an XML phase object, it must have
|
||||
* sibling nodes "speciesData" that describe
|
||||
* the species in the phase.
|
||||
* @param id ID of the phase. If nonnull, a check is done
|
||||
* to see if phaseNode is pointing to the phase
|
||||
* with the correct id.
|
||||
*/
|
||||
void MineralEQ3::initThermoXML(XML_Node& phaseNode, const std::string& id)
|
||||
{
|
||||
/*
|
||||
|
|
@ -536,12 +311,9 @@ void MineralEQ3::initThermoXML(XML_Node& phaseNode, const std::string& id)
|
|||
m_b = ctml::getFloatDefaultUnits(MinEQ3node, "b", "cal/gmol/K2");
|
||||
m_c = ctml::getFloatDefaultUnits(MinEQ3node, "c", "cal-K/gmol");
|
||||
|
||||
|
||||
convertDGFormation();
|
||||
|
||||
}
|
||||
|
||||
|
||||
void MineralEQ3::setParametersFromXML(const XML_Node& eosdata)
|
||||
{
|
||||
std::string model = eosdata["model"];
|
||||
|
|
@ -597,5 +369,3 @@ void MineralEQ3::convertDGFormation()
|
|||
}
|
||||
|
||||
}
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -17,17 +17,6 @@ using namespace std;
|
|||
|
||||
namespace Cantera
|
||||
{
|
||||
|
||||
/*
|
||||
* -------------- Constructors ------------------------------------
|
||||
*
|
||||
*/
|
||||
|
||||
// Base empty constructor.
|
||||
/*
|
||||
* Base constructor -> does nothing but called the inherited
|
||||
* class constructor
|
||||
*/
|
||||
SingleSpeciesTP::SingleSpeciesTP() :
|
||||
ThermoPhase(),
|
||||
m_press(OneAtm),
|
||||
|
|
@ -36,11 +25,6 @@ SingleSpeciesTP::SingleSpeciesTP() :
|
|||
{
|
||||
}
|
||||
|
||||
|
||||
//! Copy constructor
|
||||
/*!
|
||||
* @param right Object to be copied
|
||||
*/
|
||||
SingleSpeciesTP::SingleSpeciesTP(const SingleSpeciesTP& right):
|
||||
ThermoPhase(),
|
||||
m_press(OneAtm),
|
||||
|
|
@ -50,10 +34,6 @@ SingleSpeciesTP::SingleSpeciesTP(const SingleSpeciesTP& right):
|
|||
*this = operator=(right);
|
||||
}
|
||||
|
||||
//! Assignment operator
|
||||
/*!
|
||||
* @param right Object to be copied
|
||||
*/
|
||||
SingleSpeciesTP& SingleSpeciesTP::operator=(const SingleSpeciesTP& right)
|
||||
{
|
||||
if (&right != this) {
|
||||
|
|
@ -68,59 +48,25 @@ SingleSpeciesTP& SingleSpeciesTP::operator=(const SingleSpeciesTP& right)
|
|||
return *this;
|
||||
}
|
||||
|
||||
/*
|
||||
* destructor -> does nothing but implicitly calls the inherited
|
||||
* class destructors.
|
||||
*/
|
||||
SingleSpeciesTP::~SingleSpeciesTP()
|
||||
{
|
||||
}
|
||||
|
||||
//! Duplication function
|
||||
/*!
|
||||
* This virtual function is used to create a duplicate of the
|
||||
* current phase. It's used to duplicate the phase when given
|
||||
* a ThermoPhase pointer to the phase.
|
||||
*
|
||||
* @return It returns a ThermoPhase pointer.
|
||||
*/
|
||||
ThermoPhase* SingleSpeciesTP::duplMyselfAsThermoPhase() const
|
||||
{
|
||||
return new SingleSpeciesTP(*this);
|
||||
}
|
||||
|
||||
/**
|
||||
*
|
||||
* ------------------- Utilities ----------------------------------
|
||||
*
|
||||
*/
|
||||
|
||||
/**
|
||||
* eosType():
|
||||
* Creates an error because this is not a fully formed
|
||||
* class
|
||||
*/
|
||||
int SingleSpeciesTP::eosType() const
|
||||
{
|
||||
err("eosType");
|
||||
return -1;
|
||||
}
|
||||
|
||||
/**
|
||||
/*
|
||||
* ------------ Molar Thermodynamic Properties --------------------
|
||||
*
|
||||
*
|
||||
* For this single species template, the molar properties of
|
||||
* the mixture are identified with the partial molar properties
|
||||
* of species number 0. The partial molar property routines
|
||||
* are called to evaluate these functions.
|
||||
*/
|
||||
|
||||
/**
|
||||
* enthalpy_mole():
|
||||
*
|
||||
* Molar enthalpy. Units: J/kmol.
|
||||
*/
|
||||
doublereal SingleSpeciesTP::enthalpy_mole() const
|
||||
{
|
||||
double hbar;
|
||||
|
|
@ -128,11 +74,6 @@ doublereal SingleSpeciesTP::enthalpy_mole() const
|
|||
return hbar;
|
||||
}
|
||||
|
||||
/**
|
||||
* enthalpy_mole():
|
||||
*
|
||||
* Molar internal energy. Units: J/kmol.
|
||||
*/
|
||||
doublereal SingleSpeciesTP::intEnergy_mole() const
|
||||
{
|
||||
double ubar;
|
||||
|
|
@ -140,11 +81,6 @@ doublereal SingleSpeciesTP::intEnergy_mole() const
|
|||
return ubar;
|
||||
}
|
||||
|
||||
/**
|
||||
* entropy_mole():
|
||||
*
|
||||
* Molar entropy of the mixture. Units: J/kmol/K.
|
||||
*/
|
||||
doublereal SingleSpeciesTP::entropy_mole() const
|
||||
{
|
||||
double sbar;
|
||||
|
|
@ -152,11 +88,6 @@ doublereal SingleSpeciesTP::entropy_mole() const
|
|||
return sbar;
|
||||
}
|
||||
|
||||
/**
|
||||
* gibbs_mole():
|
||||
*
|
||||
* Molar Gibbs free energy of the mixture. Units: J/kmol/K.
|
||||
*/
|
||||
doublereal SingleSpeciesTP::gibbs_mole() const
|
||||
{
|
||||
double gbar;
|
||||
|
|
@ -169,12 +100,6 @@ doublereal SingleSpeciesTP::gibbs_mole() const
|
|||
return gbar;
|
||||
}
|
||||
|
||||
/**
|
||||
* cp_mole():
|
||||
*
|
||||
* Molar heat capacity at constant pressure of the mixture.
|
||||
* Units: J/kmol/K.
|
||||
*/
|
||||
doublereal SingleSpeciesTP::cp_mole() const
|
||||
{
|
||||
double cpbar;
|
||||
|
|
@ -189,23 +114,17 @@ doublereal SingleSpeciesTP::cp_mole() const
|
|||
return cpbar;
|
||||
}
|
||||
|
||||
/*
|
||||
* cv_mole():
|
||||
*
|
||||
* Molar heat capacity at constant volume of the mixture.
|
||||
* Units: J/kmol/K.
|
||||
*
|
||||
* For single species, we go directory to the
|
||||
* general Cp - Cv relation
|
||||
*
|
||||
* Cp = Cv + alpha**2 * V * T / beta
|
||||
*
|
||||
* where
|
||||
* alpha = volume thermal expansion coefficient
|
||||
* beta = isothermal compressibility
|
||||
*/
|
||||
doublereal SingleSpeciesTP::cv_mole() const
|
||||
{
|
||||
/*
|
||||
* For single species, we go directory to the general Cp - Cv relation
|
||||
*
|
||||
* Cp = Cv + alpha**2 * V * T / beta
|
||||
*
|
||||
* where
|
||||
* alpha = volume thermal expansion coefficient
|
||||
* beta = isothermal compressibility
|
||||
*/
|
||||
doublereal cvbar = cp_mole();
|
||||
doublereal alpha = thermalExpansionCoeff();
|
||||
doublereal beta = isothermalCompressibility();
|
||||
|
|
@ -218,42 +137,15 @@ doublereal SingleSpeciesTP::cv_mole() const
|
|||
return cvbar;
|
||||
}
|
||||
|
||||
/*
|
||||
* ----------- Chemical Potentials and Activities ----------------------
|
||||
*/
|
||||
|
||||
/*
|
||||
* ----------- Partial Molar Properties of the Solution -----------------
|
||||
*
|
||||
* These are calculated by reference to the standard state properties
|
||||
* of the zeroeth species.
|
||||
*/
|
||||
|
||||
|
||||
// Get the array of chemical potentials at unit activity
|
||||
/*
|
||||
* These are the standard state chemical potentials. \f$ \mu^0_k \f$.
|
||||
*
|
||||
* @param mu On return, Contains the chemical potential of the single species
|
||||
* and the phase. Units are J / kmol . Length = 1
|
||||
*/
|
||||
void SingleSpeciesTP::getChemPotentials(doublereal* mu) const
|
||||
{
|
||||
getStandardChemPotentials(mu);
|
||||
}
|
||||
|
||||
|
||||
// Get the array of non-dimensional species chemical potentials
|
||||
// These are partial molar Gibbs free energies.
|
||||
/*
|
||||
* These are the standard state dimensionless chemical potentials.
|
||||
* \f$ \mu_k / \hat R T \f$.
|
||||
*
|
||||
* Units: unitless
|
||||
*
|
||||
* @param murt On return, Contains the chemical potential / RT of the single species
|
||||
* and the phase. Units are unitless. Length = 1
|
||||
*/
|
||||
void SingleSpeciesTP::getChemPotentials_RT(doublereal* murt) const
|
||||
{
|
||||
getStandardChemPotentials(murt);
|
||||
|
|
@ -261,29 +153,11 @@ void SingleSpeciesTP::getChemPotentials_RT(doublereal* murt) const
|
|||
murt[0] /= rt;
|
||||
}
|
||||
|
||||
// Get the species electrochemical potentials. Units: J/kmol.
|
||||
/*
|
||||
* This method adds a term \f$ Fz_k \phi_k \f$ to
|
||||
* each chemical potential.
|
||||
*
|
||||
* This is resolved here. A single species phase
|
||||
* is not allowed to have anything other than a zero charge.
|
||||
*
|
||||
* @param murt On return, Contains the chemical potential / RT of the single species
|
||||
* and the phase. Units are unitless. Length = 1
|
||||
*/
|
||||
void SingleSpeciesTP::getElectrochemPotentials(doublereal* mu) const
|
||||
{
|
||||
getChemPotentials(mu);
|
||||
}
|
||||
|
||||
// Get the species partial molar enthalpies. Units: J/kmol.
|
||||
/*
|
||||
* These are the phase enthalpies. \f$ h_k \f$.
|
||||
*
|
||||
* @param hbar On return, Contains the enthalpy of the single species
|
||||
* and the phase. Units are J / kmol . Length = 1
|
||||
*/
|
||||
void SingleSpeciesTP::
|
||||
getPartialMolarEnthalpies(doublereal* hbar) const
|
||||
{
|
||||
|
|
@ -292,16 +166,6 @@ getPartialMolarEnthalpies(doublereal* hbar) const
|
|||
hbar[0] *= _rt;
|
||||
}
|
||||
|
||||
// Get the species partial molar internal energies. Units: J/kmol.
|
||||
/*
|
||||
* These are the phase internal energies. \f$ u_k \f$.
|
||||
*
|
||||
* This member function is resolved here. A single species phase obtains its
|
||||
* thermo from the standard state function.
|
||||
*
|
||||
* @param ubar On return, Contains the internal energy of the single species
|
||||
* and the phase. Units are J / kmol . Length = 1
|
||||
*/
|
||||
void SingleSpeciesTP::
|
||||
getPartialMolarIntEnergies(doublereal* ubar) const
|
||||
{
|
||||
|
|
@ -310,16 +174,6 @@ getPartialMolarIntEnergies(doublereal* ubar) const
|
|||
ubar[0] *= _rt;
|
||||
}
|
||||
|
||||
// Get the species partial molar entropy. Units: J/kmol K.
|
||||
/*
|
||||
* This is the phase entropy. \f$ s(T,P) = s_o(T,P) \f$.
|
||||
*
|
||||
* This member function is resolved here. A single species phase obtains its
|
||||
* thermo from the standard state function.
|
||||
*
|
||||
* @param sbar On return, Contains the entropy of the single species
|
||||
* and the phase. Units are J / kmol / K . Length = 1
|
||||
*/
|
||||
void SingleSpeciesTP::
|
||||
getPartialMolarEntropies(doublereal* sbar) const
|
||||
{
|
||||
|
|
@ -327,32 +181,12 @@ getPartialMolarEntropies(doublereal* sbar) const
|
|||
sbar[0] *= GasConstant;
|
||||
}
|
||||
|
||||
// Get the species partial molar Heat Capacities. Units: J/ kmol K.
|
||||
/*
|
||||
* This is the phase heat capacity. \f$ Cp(T,P) = Cp_o(T,P) \f$.
|
||||
*
|
||||
* This member function is resolved here. A single species phase obtains its
|
||||
* thermo from the standard state function.
|
||||
*
|
||||
* @param cpbar On return, Contains the heat capacity of the single species
|
||||
* and the phase. Units are J / kmol / K . Length = 1
|
||||
*/
|
||||
void SingleSpeciesTP::getPartialMolarCp(doublereal* cpbar) const
|
||||
{
|
||||
getCp_R(cpbar);
|
||||
cpbar[0] *= GasConstant;
|
||||
}
|
||||
|
||||
// Get the species partial molar volumes. Units: m^3/kmol.
|
||||
/*
|
||||
* This is the phase molar volume. \f$ V(T,P) = V_o(T,P) \f$.
|
||||
*
|
||||
* This member function is resolved here. A single species phase obtains its
|
||||
* thermo from the standard state function.
|
||||
*
|
||||
* @param vbar On return, Contains the molar volume of the single species
|
||||
* and the phase. Units are m^3 / kmol. Length = 1
|
||||
*/
|
||||
void SingleSpeciesTP::getPartialMolarVolumes(doublereal* vbar) const
|
||||
{
|
||||
double mw = molecularWeight(0);
|
||||
|
|
@ -361,32 +195,15 @@ void SingleSpeciesTP::getPartialMolarVolumes(doublereal* vbar) const
|
|||
}
|
||||
|
||||
/*
|
||||
* ----- Properties of the Standard State of the Species in the Solution
|
||||
* -----
|
||||
* Properties of the Standard State of the Species in the Solution
|
||||
*/
|
||||
|
||||
/*
|
||||
* Get the dimensional Gibbs functions for the standard
|
||||
* state of the species at the current T and P.
|
||||
*/
|
||||
void SingleSpeciesTP::getPureGibbs(doublereal* gpure) const
|
||||
{
|
||||
getGibbs_RT(gpure);
|
||||
gpure[0] *= GasConstant * temperature();
|
||||
}
|
||||
|
||||
|
||||
// Get the molar volumes of each species in their standard
|
||||
// states at the current <I>T</I> and <I>P</I> of the solution.
|
||||
/*
|
||||
* units = m^3 / kmol
|
||||
*
|
||||
* We resolve this function at this level, by assigning
|
||||
* the molecular weight divided by the phase density
|
||||
*
|
||||
* @param vbar On output this contains the standard volume of the species
|
||||
* and phase (m^3/kmol). Vector of length 1
|
||||
*/
|
||||
void SingleSpeciesTP::getStandardVolumes(doublereal* vbar) const
|
||||
{
|
||||
double mw = molecularWeight(0);
|
||||
|
|
@ -398,60 +215,30 @@ void SingleSpeciesTP::getStandardVolumes(doublereal* vbar) const
|
|||
* ---- Thermodynamic Values for the Species Reference States -------
|
||||
*/
|
||||
|
||||
|
||||
/**
|
||||
* Returns the vector of nondimensional
|
||||
* enthalpies of the reference state at the current temperature
|
||||
* of the solution and the reference pressure for the species.
|
||||
*
|
||||
*
|
||||
*/
|
||||
void SingleSpeciesTP::getEnthalpy_RT_ref(doublereal* hrt) const
|
||||
{
|
||||
_updateThermo();
|
||||
hrt[0] = m_h0_RT[0];
|
||||
}
|
||||
|
||||
|
||||
/**
|
||||
* Returns the vector of nondimensional
|
||||
* enthalpies of the reference state at the current temperature
|
||||
* of the solution and the reference pressure for the species.
|
||||
*/
|
||||
void SingleSpeciesTP::getGibbs_RT_ref(doublereal* grt) const
|
||||
{
|
||||
_updateThermo();
|
||||
grt[0] = m_h0_RT[0] - m_s0_R[0];
|
||||
}
|
||||
|
||||
/**
|
||||
* Returns the vector of the
|
||||
* gibbs function of the reference state at the current temperature
|
||||
* of the solution and the reference pressure for the species.
|
||||
* units = J/kmol
|
||||
*/
|
||||
void SingleSpeciesTP::getGibbs_ref(doublereal* g) const
|
||||
{
|
||||
getGibbs_RT_ref(g);
|
||||
g[0] *= GasConstant * temperature();
|
||||
}
|
||||
|
||||
/**
|
||||
* Returns the vector of nondimensional
|
||||
* entropies of the reference state at the current temperature
|
||||
* of the solution and the reference pressure for the species.
|
||||
*/
|
||||
void SingleSpeciesTP::getEntropy_R_ref(doublereal* er) const
|
||||
{
|
||||
_updateThermo();
|
||||
er[0] = m_s0_R[0];
|
||||
}
|
||||
|
||||
/**
|
||||
* Get the nondimensional Gibbs functions for the standard
|
||||
* state of the species at the current T and reference pressure
|
||||
* for the species.
|
||||
*/
|
||||
void SingleSpeciesTP::getCp_R_ref(doublereal* cpr) const
|
||||
{
|
||||
_updateThermo();
|
||||
|
|
@ -462,7 +249,6 @@ void SingleSpeciesTP::getCp_R_ref(doublereal* cpr) const
|
|||
* ------------------ Setting the State ------------------------
|
||||
*/
|
||||
|
||||
|
||||
void SingleSpeciesTP::setState_TPX(doublereal t, doublereal p,
|
||||
const doublereal* x)
|
||||
{
|
||||
|
|
@ -611,11 +397,6 @@ void SingleSpeciesTP::setState_SV(doublereal s, doublereal v,
|
|||
throw CanteraError("setState_SV","no convergence. dt = " + fp2str(dt));
|
||||
}
|
||||
|
||||
/*
|
||||
* This private function throws a cantera exception. It's used when
|
||||
* this class doesn't have an answer for the question given to it,
|
||||
* because the derived class isn't overriding a function.
|
||||
*/
|
||||
doublereal SingleSpeciesTP::err(const std::string& msg) const
|
||||
{
|
||||
throw CanteraError("SingleSpeciesTP","Base class method "
|
||||
|
|
@ -624,24 +405,8 @@ doublereal SingleSpeciesTP::err(const std::string& msg) const
|
|||
return 0;
|
||||
}
|
||||
|
||||
/*
|
||||
* @internal Initialize. This method is provided to allow
|
||||
* subclasses to perform any initialization required after all
|
||||
* species have been added. For example, it might be used to
|
||||
* resize internal work arrays that must have an entry for
|
||||
* each species. The base class implementation does nothing,
|
||||
* and subclasses that do not require initialization do not
|
||||
* need to overload this method. When importing a CTML phase
|
||||
* description, this method is called just prior to returning
|
||||
* from function importPhase.
|
||||
*
|
||||
* Inheriting objects should call this function
|
||||
*
|
||||
* @see importCTML.cpp
|
||||
*/
|
||||
void SingleSpeciesTP::initThermo()
|
||||
{
|
||||
|
||||
/*
|
||||
* Make sure there is one and only one species in this phase.
|
||||
*/
|
||||
|
|
@ -669,13 +434,6 @@ void SingleSpeciesTP::initThermo()
|
|||
ThermoPhase::initThermo();
|
||||
}
|
||||
|
||||
/*
|
||||
* _updateThermo():
|
||||
*
|
||||
* This crucial internal routine calls the species thermo
|
||||
* update program to calculate new species Cp0, H0, and
|
||||
* S0 whenever the temperature has changed.
|
||||
*/
|
||||
void SingleSpeciesTP::_updateThermo() const
|
||||
{
|
||||
doublereal tnow = temperature();
|
||||
|
|
@ -687,7 +445,3 @@ void SingleSpeciesTP::_updateThermo() const
|
|||
}
|
||||
|
||||
}
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -13,8 +13,6 @@
|
|||
|
||||
namespace Cantera
|
||||
{
|
||||
|
||||
// Default empty constructor
|
||||
StoichSubstance::StoichSubstance() :
|
||||
m_press(OneAtm),
|
||||
m_p0(OneAtm),
|
||||
|
|
@ -22,15 +20,6 @@ StoichSubstance::StoichSubstance() :
|
|||
{
|
||||
}
|
||||
|
||||
// Copy Constructor
|
||||
/*
|
||||
* Copy constructor for the object. Constructed
|
||||
* object will be a clone of this object, but will
|
||||
* also own all of its data.
|
||||
* This is a wrapper around the assignment operator
|
||||
*
|
||||
* @param right Object to be copied.
|
||||
*/
|
||||
StoichSubstance::StoichSubstance(const StoichSubstance& right) :
|
||||
m_press(OneAtm),
|
||||
m_p0(OneAtm),
|
||||
|
|
@ -39,14 +28,6 @@ StoichSubstance::StoichSubstance(const StoichSubstance& right) :
|
|||
*this = operator=(right);
|
||||
}
|
||||
|
||||
// Assignment operator
|
||||
/*
|
||||
* Assignment operator for the object. Constructed
|
||||
* object will be a clone of this object, but will
|
||||
* also own all of its data.
|
||||
*
|
||||
* @param right Object to be copied.
|
||||
*/
|
||||
StoichSubstance& StoichSubstance::
|
||||
operator=(const StoichSubstance& right)
|
||||
{
|
||||
|
|
@ -62,20 +43,11 @@ operator=(const StoichSubstance& right)
|
|||
return *this;
|
||||
}
|
||||
|
||||
// Duplicator from the %ThermoPhase parent class
|
||||
/*
|
||||
* Given a pointer to a %ThermoPhase object, this function will
|
||||
* duplicate the %ThermoPhase object and all underlying structures.
|
||||
* This is basically a wrapper around the copy constructor.
|
||||
*
|
||||
* @return returns a pointer to a %ThermoPhase
|
||||
*/
|
||||
ThermoPhase* StoichSubstance::duplMyselfAsThermoPhase() const
|
||||
{
|
||||
return new StoichSubstance(*this);
|
||||
}
|
||||
|
||||
// Destructor
|
||||
StoichSubstance::~StoichSubstance()
|
||||
{
|
||||
}
|
||||
|
|
@ -297,7 +269,3 @@ void StoichSubstance::setParametersFromXML(const XML_Node& eosdata)
|
|||
}
|
||||
|
||||
}
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -27,21 +27,11 @@ namespace Cantera
|
|||
* ---- Constructors -------
|
||||
*/
|
||||
|
||||
/*
|
||||
* Default Constructor for the StoichSubstanceSSTP class
|
||||
*/
|
||||
StoichSubstanceSSTP::StoichSubstanceSSTP():
|
||||
SingleSpeciesTP()
|
||||
{
|
||||
}
|
||||
|
||||
// Create and initialize a StoichSubstanceSSTP ThermoPhase object
|
||||
// from an ASCII input file
|
||||
/*
|
||||
* @param infile name of the input file
|
||||
* @param id name of the phase id in the file.
|
||||
* If this is blank, the first phase in the file is used.
|
||||
*/
|
||||
StoichSubstanceSSTP::StoichSubstanceSSTP(const std::string& infile, std::string id) :
|
||||
SingleSpeciesTP()
|
||||
{
|
||||
|
|
@ -64,11 +54,6 @@ StoichSubstanceSSTP::StoichSubstanceSSTP(const std::string& infile, std::string
|
|||
importPhase(*xphase, this);
|
||||
}
|
||||
|
||||
// Full Constructor.
|
||||
/*
|
||||
* @param phaseRef XML node pointing to a StoichSubstanceSSTP description
|
||||
* @param id Id of the phase.
|
||||
*/
|
||||
StoichSubstanceSSTP::StoichSubstanceSSTP(XML_Node& xmlphase, const std::string& id) :
|
||||
SingleSpeciesTP()
|
||||
{
|
||||
|
|
@ -88,20 +73,12 @@ StoichSubstanceSSTP::StoichSubstanceSSTP(XML_Node& xmlphase, const std::string&
|
|||
importPhase(xmlphase, this);
|
||||
}
|
||||
|
||||
//! Copy constructor
|
||||
/*!
|
||||
* @param right Object to be copied
|
||||
*/
|
||||
StoichSubstanceSSTP::StoichSubstanceSSTP(const StoichSubstanceSSTP& right) :
|
||||
SingleSpeciesTP()
|
||||
{
|
||||
*this = operator=(right);
|
||||
}
|
||||
|
||||
//! Assignment operator
|
||||
/*!
|
||||
* @param right Object to be copied
|
||||
*/
|
||||
StoichSubstanceSSTP&
|
||||
StoichSubstanceSSTP::operator=(const StoichSubstanceSSTP& right)
|
||||
{
|
||||
|
|
@ -111,98 +88,43 @@ StoichSubstanceSSTP::operator=(const StoichSubstanceSSTP& right)
|
|||
return *this;
|
||||
}
|
||||
|
||||
/*
|
||||
* Destructor for the routine (virtual)
|
||||
*
|
||||
*/
|
||||
StoichSubstanceSSTP::~StoichSubstanceSSTP()
|
||||
{
|
||||
}
|
||||
|
||||
// Duplication function
|
||||
/*
|
||||
* This virtual function is used to create a duplicate of the
|
||||
* current phase. It's used to duplicate the phase when given
|
||||
* a ThermoPhase pointer to the phase.
|
||||
*
|
||||
* @return It returns a ThermoPhase pointer.
|
||||
*/
|
||||
ThermoPhase* StoichSubstanceSSTP::duplMyselfAsThermoPhase() const
|
||||
{
|
||||
return new StoichSubstanceSSTP(*this);
|
||||
}
|
||||
|
||||
|
||||
/*
|
||||
* ---- Utilities -----
|
||||
*/
|
||||
|
||||
/*
|
||||
* Equation of state flag. Returns the value cStoichSubstance,
|
||||
* defined in mix_defs.h.
|
||||
*/
|
||||
int StoichSubstanceSSTP::eosType() const
|
||||
{
|
||||
return cStoichSubstance;
|
||||
}
|
||||
|
||||
/*
|
||||
* ---- Molar Thermodynamic properties of the solution ----
|
||||
*/
|
||||
|
||||
/**
|
||||
* ----- Mechanical Equation of State ------
|
||||
*/
|
||||
|
||||
/*
|
||||
* Pressure. Units: Pa.
|
||||
* For an incompressible substance, the density is independent
|
||||
* of pressure. This method simply returns the stored
|
||||
* pressure value.
|
||||
*/
|
||||
doublereal StoichSubstanceSSTP::pressure() const
|
||||
{
|
||||
return m_press;
|
||||
}
|
||||
|
||||
/*
|
||||
* Set the pressure at constant temperature. Units: Pa.
|
||||
* For an incompressible substance, the density is
|
||||
* independent of pressure. Therefore, this method only
|
||||
* stores the specified pressure value. It does not
|
||||
* modify the density.
|
||||
*/
|
||||
void StoichSubstanceSSTP::setPressure(doublereal p)
|
||||
{
|
||||
m_press = p;
|
||||
}
|
||||
|
||||
/*
|
||||
* The isothermal compressibility. Units: 1/Pa.
|
||||
* The isothermal compressibility is defined as
|
||||
* \f[
|
||||
* \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T
|
||||
* \f]
|
||||
*
|
||||
* It's equal to zero for this model, since the molar volume
|
||||
* doesn't change with pressure or temperature.
|
||||
*/
|
||||
doublereal StoichSubstanceSSTP::isothermalCompressibility() const
|
||||
{
|
||||
return 0.0;
|
||||
}
|
||||
|
||||
/*
|
||||
* The thermal expansion coefficient. Units: 1/K.
|
||||
* The thermal expansion coefficient is defined as
|
||||
*
|
||||
* \f[
|
||||
* \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P
|
||||
* \f]
|
||||
*
|
||||
* It's equal to zero for this model, since the molar volume
|
||||
* doesn't change with pressure or temperature.
|
||||
*/
|
||||
doublereal StoichSubstanceSSTP::thermalExpansionCoeff() const
|
||||
{
|
||||
return 0.0;
|
||||
|
|
@ -212,54 +134,22 @@ doublereal StoichSubstanceSSTP::thermalExpansionCoeff() const
|
|||
* ---- Chemical Potentials and Activities ----
|
||||
*/
|
||||
|
||||
/*
|
||||
* This method returns the array of generalized
|
||||
* concentrations. For a stoichiometric substance, there is
|
||||
* only one species, and the generalized concentration is 1.0.
|
||||
*/
|
||||
void StoichSubstanceSSTP::
|
||||
getActivityConcentrations(doublereal* c) const
|
||||
{
|
||||
c[0] = 1.0;
|
||||
}
|
||||
|
||||
/*
|
||||
* The standard concentration. This is defined as the concentration
|
||||
* by which the generalized concentration is normalized to produce
|
||||
* the activity.
|
||||
*/
|
||||
doublereal StoichSubstanceSSTP::standardConcentration(size_t k) const
|
||||
{
|
||||
return 1.0;
|
||||
}
|
||||
|
||||
/*
|
||||
* Returns the natural logarithm of the standard
|
||||
* concentration of the kth species
|
||||
*/
|
||||
doublereal StoichSubstanceSSTP::logStandardConc(size_t 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.
|
||||
*
|
||||
* 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
|
||||
*/
|
||||
void StoichSubstanceSSTP::
|
||||
getUnitsStandardConc(doublereal* uA, int k, int sizeUA) const
|
||||
{
|
||||
|
|
@ -269,25 +159,9 @@ getUnitsStandardConc(doublereal* uA, int k, int sizeUA) const
|
|||
}
|
||||
|
||||
/*
|
||||
* ---- Partial Molar Properties of the Solution ----
|
||||
* Properties of the Standard State of the Species in the Solution
|
||||
*/
|
||||
|
||||
|
||||
|
||||
/*
|
||||
* ---- Properties of the Standard State of the Species in the Solution
|
||||
* ----
|
||||
*/
|
||||
|
||||
/*
|
||||
* Get the array of chemical potentials at unit activity
|
||||
* \f$ \mu^0_k \f$.
|
||||
*
|
||||
* For a stoichiometric substance, there is no activity term in
|
||||
* the chemical potential expression, and therefore the
|
||||
* standard chemical potential and the chemical potential
|
||||
* are both equal to the molar Gibbs function.
|
||||
*/
|
||||
void StoichSubstanceSSTP::
|
||||
getStandardChemPotentials(doublereal* mu0) const
|
||||
{
|
||||
|
|
@ -295,16 +169,6 @@ getStandardChemPotentials(doublereal* mu0) const
|
|||
mu0[0] *= GasConstant * temperature();
|
||||
}
|
||||
|
||||
/*
|
||||
* Get the nondimensional Enthalpy functions for the species
|
||||
* at their standard states at the current
|
||||
* <I>T</I> and <I>P</I> of the solution.
|
||||
* Molar enthalpy. Units: J/kmol. For an incompressible,
|
||||
* stoichiometric substance, the internal energy is
|
||||
* independent of pressure, and therefore the molar enthalpy
|
||||
* is \f[ \hat h(T, P) = \hat u(T) + P \hat v \f], where the
|
||||
* molar specific volume is constant.
|
||||
*/
|
||||
void StoichSubstanceSSTP::getEnthalpy_RT(doublereal* hrt) const
|
||||
{
|
||||
getEnthalpy_RT_ref(hrt);
|
||||
|
|
@ -313,46 +177,23 @@ void StoichSubstanceSSTP::getEnthalpy_RT(doublereal* hrt) const
|
|||
hrt[0] += presCorrect / RT;
|
||||
}
|
||||
|
||||
/*
|
||||
* Get the array of nondimensional Entropy functions for the
|
||||
* standard state species
|
||||
* at the current <I>T</I> and <I>P</I> of the solution.
|
||||
*/
|
||||
void StoichSubstanceSSTP::getEntropy_R(doublereal* sr) const
|
||||
{
|
||||
getEntropy_R_ref(sr);
|
||||
}
|
||||
|
||||
/*
|
||||
* Get the nondimensional Gibbs functions for the species
|
||||
* at their standard states of solution at the current T and P
|
||||
* of the solution
|
||||
*/
|
||||
void StoichSubstanceSSTP::getGibbs_RT(doublereal* grt) const
|
||||
{
|
||||
getEnthalpy_RT(grt);
|
||||
grt[0] -= m_s0_R[0];
|
||||
}
|
||||
|
||||
/*
|
||||
* Get the nondimensional Gibbs functions for the standard
|
||||
* state of the species at the current T and P.
|
||||
*/
|
||||
void StoichSubstanceSSTP::getCp_R(doublereal* cpr) const
|
||||
{
|
||||
_updateThermo();
|
||||
cpr[0] = m_cp0_R[0];
|
||||
}
|
||||
|
||||
/*
|
||||
* Molar internal energy (J/kmol).
|
||||
* For an incompressible,
|
||||
* stoichiometric substance, the molar internal energy is
|
||||
* independent of pressure. Since the thermodynamic properties
|
||||
* are specified by giving the standard-state enthalpy, the
|
||||
* term \f$ P_0 \hat v\f$ is subtracted from the specified molar
|
||||
* enthalpy to compute the molar internal energy.
|
||||
*/
|
||||
void StoichSubstanceSSTP::getIntEnergy_RT(doublereal* urt) const
|
||||
{
|
||||
_updateThermo();
|
||||
|
|
@ -364,19 +205,7 @@ void StoichSubstanceSSTP::getIntEnergy_RT(doublereal* urt) const
|
|||
/*
|
||||
* ---- Thermodynamic Values for the Species Reference States ----
|
||||
*/
|
||||
/*
|
||||
* Molar internal energy or the reference state at the current
|
||||
* temperature, T (J/kmol).
|
||||
* For an incompressible,
|
||||
* stoichiometric substance, the molar internal energy is
|
||||
* independent of pressure. Since the thermodynamic properties
|
||||
* are specified by giving the standard-state enthalpy, the
|
||||
* term \f$ P_0 \hat v\f$ is subtracted from the specified molar
|
||||
* enthalpy to compute the molar internal energy.
|
||||
*
|
||||
* Note, this is equal to the standard state internal energy
|
||||
* evaluated at the reference pressure.
|
||||
*/
|
||||
|
||||
void StoichSubstanceSSTP::getIntEnergy_RT_ref(doublereal* urt) const
|
||||
{
|
||||
_updateThermo();
|
||||
|
|
@ -385,29 +214,10 @@ void StoichSubstanceSSTP::getIntEnergy_RT_ref(doublereal* urt) const
|
|||
urt[0] = m_h0_RT[0] - PV / RT;
|
||||
}
|
||||
|
||||
/*
|
||||
* ---- Saturation Properties
|
||||
*/
|
||||
|
||||
|
||||
|
||||
/*
|
||||
* ---- Initialization and Internal functions
|
||||
*/
|
||||
|
||||
/**
|
||||
* @internal Initialize. This method is provided to allow
|
||||
* subclasses to perform any initialization required after all
|
||||
* species have been added. For example, it might be used to
|
||||
* resize internal work arrays that must have an entry for
|
||||
* each species. The base class implementation does nothing,
|
||||
* and subclasses that do not require initialization do not
|
||||
* need to overload this method. When importing a CTML phase
|
||||
* description, this method is called just prior to returning
|
||||
* from function importPhase.
|
||||
*
|
||||
* @see importCTML.cpp
|
||||
*/
|
||||
void StoichSubstanceSSTP::initThermo()
|
||||
{
|
||||
/*
|
||||
|
|
@ -436,7 +246,6 @@ void StoichSubstanceSSTP::initThermo()
|
|||
SingleSpeciesTP::initThermo();
|
||||
}
|
||||
|
||||
|
||||
void StoichSubstanceSSTP::initThermoXML(XML_Node& phaseNode, const std::string& id)
|
||||
{
|
||||
/*
|
||||
|
|
@ -452,27 +261,12 @@ void StoichSubstanceSSTP::initThermoXML(XML_Node& phaseNode, const std::string&
|
|||
SingleSpeciesTP::initThermoXML(phaseNode, id);
|
||||
}
|
||||
|
||||
/**
|
||||
* setParameters:
|
||||
*
|
||||
* Generic routine that is used to set the parameters used
|
||||
* by this model.
|
||||
* C[0] = density of phase [ kg/m3 ]
|
||||
*/
|
||||
void StoichSubstanceSSTP::setParameters(int n, doublereal* const c)
|
||||
{
|
||||
doublereal rho = c[0];
|
||||
setDensity(rho);
|
||||
}
|
||||
|
||||
/**
|
||||
* getParameters:
|
||||
*
|
||||
* Generic routine that is used to get the parameters used
|
||||
* by this model.
|
||||
* n = 1
|
||||
* C[0] = density of phase [ kg/m3 ]
|
||||
*/
|
||||
void StoichSubstanceSSTP::getParameters(int& n, doublereal* const c) const
|
||||
{
|
||||
doublereal rho = density();
|
||||
|
|
@ -480,17 +274,6 @@ void StoichSubstanceSSTP::getParameters(int& n, doublereal* const c) const
|
|||
c[0] = rho;
|
||||
}
|
||||
|
||||
/*
|
||||
* Reads an xml data block for the parameters needed by this
|
||||
* routine. eosdata is a reference to the xml thermo block, and looks
|
||||
* like this:
|
||||
*
|
||||
* <phase id="stoichsolid" >
|
||||
* <thermo model="StoichSubstance">
|
||||
* <density units="g/cm3">3.52</density>
|
||||
* </thermo>
|
||||
* </phase>
|
||||
*/
|
||||
void StoichSubstanceSSTP::setParametersFromXML(const XML_Node& eosdata)
|
||||
{
|
||||
std::string model = eosdata["model"];
|
||||
|
|
@ -502,25 +285,13 @@ void StoichSubstanceSSTP::setParametersFromXML(const XML_Node& eosdata)
|
|||
setDensity(rho);
|
||||
}
|
||||
|
||||
// ------ Methods of class electrodeElectron ------
|
||||
|
||||
|
||||
|
||||
|
||||
/*
|
||||
* Default Constructor for the electrodeElectron class
|
||||
*/
|
||||
electrodeElectron::electrodeElectron():
|
||||
StoichSubstanceSSTP()
|
||||
{
|
||||
}
|
||||
|
||||
// Create and initialize a electrodeElectron ThermoPhase object
|
||||
// from an ASCII input file
|
||||
/*
|
||||
* @param infile name of the input file
|
||||
* @param id name of the phase id in the file.
|
||||
* If this is blank, the first phase in the file is used.
|
||||
*/
|
||||
electrodeElectron::electrodeElectron(const std::string& infile, std::string id) :
|
||||
StoichSubstanceSSTP()
|
||||
{
|
||||
|
|
@ -543,11 +314,6 @@ electrodeElectron::electrodeElectron(const std::string& infile, std::string id)
|
|||
importPhase(*xphase, this);
|
||||
}
|
||||
|
||||
// Full Constructor.
|
||||
/*
|
||||
* @param phaseRef XML node pointing to a electrodeElectron description
|
||||
* @param id Id of the phase.
|
||||
*/
|
||||
electrodeElectron::electrodeElectron(XML_Node& xmlphase, const std::string& id) :
|
||||
StoichSubstanceSSTP()
|
||||
{
|
||||
|
|
@ -567,20 +333,12 @@ electrodeElectron::electrodeElectron(XML_Node& xmlphase, const std::string& id)
|
|||
importPhase(xmlphase, this);
|
||||
}
|
||||
|
||||
//! Copy constructor
|
||||
/*!
|
||||
* @param right Object to be copied
|
||||
*/
|
||||
electrodeElectron::electrodeElectron(const electrodeElectron& right) :
|
||||
StoichSubstanceSSTP()
|
||||
{
|
||||
*this = operator=(right);
|
||||
}
|
||||
|
||||
//! Assignment operator
|
||||
/*!
|
||||
* @param right Object to be copied
|
||||
*/
|
||||
electrodeElectron&
|
||||
electrodeElectron::operator=(const electrodeElectron& right)
|
||||
{
|
||||
|
|
@ -590,10 +348,6 @@ electrodeElectron::operator=(const electrodeElectron& right)
|
|||
return *this;
|
||||
}
|
||||
|
||||
/*
|
||||
* Destructor for the routine (virtual)
|
||||
*
|
||||
*/
|
||||
electrodeElectron::~electrodeElectron()
|
||||
{
|
||||
}
|
||||
|
|
@ -621,5 +375,3 @@ void electrodeElectron::setParameters(int n, doublereal* const c)
|
|||
}
|
||||
|
||||
}
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -23,10 +23,6 @@ using namespace std;
|
|||
|
||||
namespace Cantera
|
||||
{
|
||||
/**
|
||||
* Basic list of constructors and duplicators
|
||||
*/
|
||||
|
||||
WaterSSTP::WaterSSTP() :
|
||||
SingleSpeciesTP(),
|
||||
m_sub(0),
|
||||
|
|
@ -39,7 +35,6 @@ WaterSSTP::WaterSSTP() :
|
|||
{
|
||||
}
|
||||
|
||||
|
||||
WaterSSTP::WaterSSTP(const std::string& inputFile, const std::string& id) :
|
||||
SingleSpeciesTP(),
|
||||
m_sub(0),
|
||||
|
|
@ -53,7 +48,6 @@ WaterSSTP::WaterSSTP(const std::string& inputFile, const std::string& id) :
|
|||
initThermoFile(inputFile, id);
|
||||
}
|
||||
|
||||
|
||||
WaterSSTP::WaterSSTP(XML_Node& phaseRoot, const std::string& id) :
|
||||
SingleSpeciesTP(),
|
||||
m_sub(0),
|
||||
|
|
@ -67,7 +61,6 @@ WaterSSTP::WaterSSTP(XML_Node& phaseRoot, const std::string& id) :
|
|||
importPhase(*findXMLPhase(&phaseRoot, id), this);
|
||||
}
|
||||
|
||||
|
||||
WaterSSTP::WaterSSTP(const WaterSSTP& b) :
|
||||
SingleSpeciesTP(b),
|
||||
m_sub(0),
|
||||
|
|
@ -88,9 +81,6 @@ WaterSSTP::WaterSSTP(const WaterSSTP& b) :
|
|||
*this = b;
|
||||
}
|
||||
|
||||
/*
|
||||
* Assignment operator
|
||||
*/
|
||||
WaterSSTP& WaterSSTP::operator=(const WaterSSTP& b)
|
||||
{
|
||||
if (&b == this) {
|
||||
|
|
@ -110,7 +100,6 @@ WaterSSTP& WaterSSTP::operator=(const WaterSSTP& b)
|
|||
return *this;
|
||||
}
|
||||
|
||||
|
||||
ThermoPhase* WaterSSTP::duplMyselfAsThermoPhase() const
|
||||
{
|
||||
return new WaterSSTP(*this);
|
||||
|
|
@ -130,7 +119,6 @@ void WaterSSTP::initThermo()
|
|||
void WaterSSTP::
|
||||
initThermoXML(XML_Node& phaseNode, const std::string& id)
|
||||
{
|
||||
|
||||
/*
|
||||
* Do initializations that don't depend on knowing the XML file
|
||||
*/
|
||||
|
|
@ -230,9 +218,6 @@ setParametersFromXML(const XML_Node& eosdata)
|
|||
eosdata._require("model","PureLiquidWater");
|
||||
}
|
||||
|
||||
/*
|
||||
* Return the molar dimensionless enthalpy
|
||||
*/
|
||||
void WaterSSTP::getEnthalpy_RT(doublereal* hrt) const
|
||||
{
|
||||
double T = temperature();
|
||||
|
|
@ -240,29 +225,18 @@ void WaterSSTP::getEnthalpy_RT(doublereal* hrt) const
|
|||
*hrt = (h + EW_Offset)/(GasConstant*T);
|
||||
}
|
||||
|
||||
/*
|
||||
* Calculate the internal energy in mks units of
|
||||
* J kmol-1
|
||||
*/
|
||||
void WaterSSTP::getIntEnergy_RT(doublereal* ubar) const
|
||||
{
|
||||
doublereal u = m_sub->intEnergy();
|
||||
*ubar = (u + EW_Offset)/GasConstant;
|
||||
}
|
||||
|
||||
/*
|
||||
* Calculate the dimensionless entropy
|
||||
*/
|
||||
void WaterSSTP::getEntropy_R(doublereal* sr) const
|
||||
{
|
||||
doublereal s = m_sub->entropy();
|
||||
sr[0] = (s + SW_Offset) / GasConstant;
|
||||
}
|
||||
|
||||
/*
|
||||
* Calculate the Gibbs free energy in mks units of
|
||||
* J kmol-1 K-1.
|
||||
*/
|
||||
void WaterSSTP::getGibbs_RT(doublereal* grt) const
|
||||
{
|
||||
double T = temperature();
|
||||
|
|
@ -273,10 +247,6 @@ void WaterSSTP::getGibbs_RT(doublereal* grt) const
|
|||
}
|
||||
}
|
||||
|
||||
/*
|
||||
* Calculate the Gibbs free energy in mks units of
|
||||
* J kmol-1 K-1.
|
||||
*/
|
||||
void WaterSSTP::getStandardChemPotentials(doublereal* gss) const
|
||||
{
|
||||
double T = temperature();
|
||||
|
|
@ -293,19 +263,12 @@ void WaterSSTP::getCp_R(doublereal* cpr) const
|
|||
cpr[0] = cp / GasConstant;
|
||||
}
|
||||
|
||||
/*
|
||||
* Calculate the constant volume heat capacity
|
||||
* in mks units of J kmol-1 K-1
|
||||
*/
|
||||
doublereal WaterSSTP::cv_mole() const
|
||||
{
|
||||
doublereal cv = m_sub->cv();
|
||||
return cv;
|
||||
}
|
||||
|
||||
// @name Thermodynamic Values for the Species Reference State
|
||||
|
||||
|
||||
void WaterSSTP::getEnthalpy_RT_ref(doublereal* hrt) const
|
||||
{
|
||||
doublereal p = pressure();
|
||||
|
|
@ -416,11 +379,6 @@ void WaterSSTP::getStandardVolumes_ref(doublereal* vol) const
|
|||
dd = m_sub->density(T, p, waterState, dens);
|
||||
}
|
||||
|
||||
/*
|
||||
* Calculate the pressure (Pascals), given the temperature and density
|
||||
* Temperature: kelvin
|
||||
* rho: density in kg m-3
|
||||
*/
|
||||
doublereal WaterSSTP::pressure() const
|
||||
{
|
||||
doublereal p = m_sub->pressure();
|
||||
|
|
@ -444,30 +402,12 @@ setPressure(doublereal p)
|
|||
setDensity(dd);
|
||||
}
|
||||
|
||||
// Returns the isothermal compressibility. Units: 1/Pa.
|
||||
/*
|
||||
* The isothermal compressibility is defined as
|
||||
* \f[
|
||||
* \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T
|
||||
* \f]
|
||||
* or
|
||||
* \f[
|
||||
* \kappa_T = \frac{1}{\rho}\left(\frac{\partial \rho}{\partial P}\right)_T
|
||||
* \f]
|
||||
*/
|
||||
doublereal WaterSSTP::isothermalCompressibility() const
|
||||
{
|
||||
doublereal val = m_sub->isothermalCompressibility();
|
||||
return val;
|
||||
}
|
||||
|
||||
// Return the volumetric thermal expansion coefficient. Units: 1/K.
|
||||
/*
|
||||
* The thermal expansion coefficient is defined as
|
||||
* \f[
|
||||
* \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P
|
||||
* \f]
|
||||
*/
|
||||
doublereal WaterSSTP::thermalExpansionCoeff() const
|
||||
{
|
||||
doublereal val = m_sub->coeffThermExp();
|
||||
|
|
@ -492,26 +432,21 @@ doublereal WaterSSTP::dthermalExpansionCoeffdT() const
|
|||
return val;
|
||||
}
|
||||
|
||||
|
||||
// critical temperature
|
||||
doublereal WaterSSTP::critTemperature() const
|
||||
{
|
||||
return m_sub->Tcrit();
|
||||
}
|
||||
|
||||
// critical pressure
|
||||
doublereal WaterSSTP::critPressure() const
|
||||
{
|
||||
return m_sub->Pcrit();
|
||||
}
|
||||
|
||||
// critical density
|
||||
doublereal WaterSSTP::critDensity() const
|
||||
{
|
||||
return m_sub->Rhocrit();
|
||||
}
|
||||
|
||||
|
||||
void WaterSSTP::setTemperature(const doublereal temp)
|
||||
{
|
||||
Phase::setTemperature(temp);
|
||||
|
|
@ -526,7 +461,6 @@ void WaterSSTP::setDensity(const doublereal dens)
|
|||
m_sub->setState_TR(temp, dens);
|
||||
}
|
||||
|
||||
// saturation pressure
|
||||
doublereal WaterSSTP::satPressure(doublereal t) const
|
||||
{
|
||||
doublereal tsave = temperature();
|
||||
|
|
@ -536,7 +470,6 @@ doublereal WaterSSTP::satPressure(doublereal t) const
|
|||
return pp;
|
||||
}
|
||||
|
||||
// Return the fraction of vapor at the current conditions
|
||||
doublereal WaterSSTP::vaporFraction() const
|
||||
{
|
||||
if (temperature() >= m_sub->Tcrit()) {
|
||||
|
|
@ -552,5 +485,4 @@ doublereal WaterSSTP::vaporFraction() const
|
|||
return 0.0;
|
||||
}
|
||||
|
||||
|
||||
}
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue