Cantera  3.1.0b1
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VPStandardStateTP Class Reference

This is a filter class for ThermoPhase that implements some preparatory steps for efficiently handling a variable pressure standard state for species. More...

#include <VPStandardStateTP.h>

Inheritance diagram for VPStandardStateTP:
[legend]

Detailed Description

This is a filter class for ThermoPhase that implements some preparatory steps for efficiently handling a variable pressure standard state for species.

Several concepts are introduced. The first concept is there are temporary variables for holding the species standard state values of Cp, H, S, G, and V at the last temperature and pressure called. These functions are not recalculated if a new call is made using the previous temperature and pressure.

To support the above functionality, pressure and temperature variables, m_Plast_ss and m_Tlast_ss, are kept which store the last pressure and temperature used in the evaluation of standard state properties.

This class is usually used for nearly incompressible phases. For those phases, it makes sense to change the equation of state independent variable from density to pressure. The variable m_Pcurrent contains the current value of the pressure within the phase.

Definition at line 43 of file VPStandardStateTP.h.

Public Member Functions

void setTemperature (const double temp) override
 Set the temperature of the phase.
 
void setPressure (double p) override
 Set the internally stored pressure (Pa) at constant temperature and composition.
 
void setState_TP (double T, double pres) override
 Set the temperature and pressure at the same time.
 
double pressure () const override
 Returns the current pressure of the phase.
 
virtual void updateStandardStateThermo () const
 Updates the standard state thermodynamic functions at the current T and P of the solution.
 
double minTemp (size_t k=npos) const override
 Minimum temperature for which the thermodynamic data for the species or phase are valid.
 
double maxTemp (size_t k=npos) const override
 Maximum temperature for which the thermodynamic data for the species are valid.
 
PDSSprovidePDSS (size_t k)
 
const PDSSprovidePDSS (size_t k) const
 
Constructors and Duplicators for VPStandardStateTP
 VPStandardStateTP ()
 Constructor.
 
bool isCompressible () const override
 Return whether phase represents a compressible substance.
 
Utilities (VPStandardStateTP)
int standardStateConvention () const override
 This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based.
 
Properties of the Standard State of the Species in the Solution

Within VPStandardStateTP, these properties are calculated via a common routine, _updateStandardStateThermo(), which must be overloaded in inherited objects.

The values are cached within this object, and are not recalculated unless the temperature or pressure changes.

void getStandardChemPotentials (double *mu) const override
 Get the array of chemical potentials at unit activity for the species at their standard states at the current T and P of the solution.
 
void getEnthalpy_RT (double *hrt) const override
 Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution.
 
void getEntropy_R (double *sr) const override
 Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution.
 
void getGibbs_RT (double *grt) const override
 Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution.
 
void getPureGibbs (double *gpure) const override
 Get the Gibbs functions for the standard state of the species at the current T and P of the solution.
 
void getIntEnergy_RT (double *urt) const override
 Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution.
 
void getCp_R (double *cpr) const override
 Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution.
 
void getStandardVolumes (double *vol) const override
 Get the molar volumes of the species standard states at the current T and P of the solution.
 
virtual const vector< double > & getStandardVolumes () const
 
Initialization Methods - For Internal use

The following methods are used in the process of constructing the phase and setting its parameters from a specification in an input file.

They are not normally used in application programs. To see how they are used, see importPhase().

void initThermo () override
 Initialize the ThermoPhase object after all species have been set up.
 
void getSpeciesParameters (const string &name, AnyMap &speciesNode) const override
 Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase.
 
bool addSpecies (shared_ptr< Species > spec) override
 Add a Species to this Phase.
 
void installPDSS (size_t k, unique_ptr< PDSS > &&pdss)
 Install a PDSS object for species k
 
virtual bool addSpecies (shared_ptr< Species > spec)
 Add a Species to this Phase.
 
- Public Member Functions inherited from ThermoPhase
 ThermoPhase ()=default
 Constructor.
 
double RT () const
 Return the Gas Constant multiplied by the current temperature.
 
double equivalenceRatio () const
 Compute the equivalence ratio for the current mixture from available oxygen and required oxygen.
 
virtual AnyMap getAuxiliaryData ()
 Return intermediate or model-specific parameters used by particular derived classes.
 
string type () const override
 String indicating the thermodynamic model implemented.
 
virtual bool isIdeal () const
 Boolean indicating whether phase is ideal.
 
virtual string phaseOfMatter () const
 String indicating the mechanical phase of the matter in this Phase.
 
virtual double refPressure () const
 Returns the reference pressure in Pa.
 
double Hf298SS (const size_t k) const
 Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)
 
virtual void modifyOneHf298SS (const size_t k, const double Hf298New)
 Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1)
 
virtual void resetHf298 (const size_t k=npos)
 Restore the original heat of formation of one or more species.
 
bool chargeNeutralityNecessary () const
 Returns the chargeNeutralityNecessity boolean.
 
virtual double enthalpy_mole () const
 Molar enthalpy. Units: J/kmol.
 
virtual double intEnergy_mole () const
 Molar internal energy. Units: J/kmol.
 
virtual double entropy_mole () const
 Molar entropy. Units: J/kmol/K.
 
virtual double gibbs_mole () const
 Molar Gibbs function. Units: J/kmol.
 
virtual double cp_mole () const
 Molar heat capacity at constant pressure. Units: J/kmol/K.
 
virtual double cv_mole () const
 Molar heat capacity at constant volume. Units: J/kmol/K.
 
virtual double isothermalCompressibility () const
 Returns the isothermal compressibility. Units: 1/Pa.
 
virtual double thermalExpansionCoeff () const
 Return the volumetric thermal expansion coefficient. Units: 1/K.
 
virtual double soundSpeed () const
 Return the speed of sound. Units: m/s.
 
void setElectricPotential (double v)
 Set the electric potential of this phase (V).
 
double electricPotential () const
 Returns the electric potential of this phase (V).
 
virtual int activityConvention () const
 This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions.
 
virtual Units standardConcentrationUnits () const
 Returns the units of the "standard concentration" for this phase.
 
virtual void getActivityConcentrations (double *c) const
 This method returns an array of generalized concentrations.
 
virtual double standardConcentration (size_t k=0) const
 Return the standard concentration for the kth species.
 
virtual double logStandardConc (size_t k=0) const
 Natural logarithm of the standard concentration of the kth species.
 
virtual void getActivities (double *a) const
 Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.
 
virtual void getActivityCoefficients (double *ac) const
 Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration.
 
virtual void getLnActivityCoefficients (double *lnac) const
 Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration.
 
virtual void getChemPotentials (double *mu) const
 Get the species chemical potentials. Units: J/kmol.
 
void getElectrochemPotentials (double *mu) const
 Get the species electrochemical potentials.
 
virtual void getPartialMolarEnthalpies (double *hbar) const
 Returns an array of partial molar enthalpies for the species in the mixture.
 
virtual void getPartialMolarEntropies (double *sbar) const
 Returns an array of partial molar entropies of the species in the solution.
 
virtual void getPartialMolarIntEnergies (double *ubar) const
 Return an array of partial molar internal energies for the species in the mixture.
 
virtual void getPartialMolarCp (double *cpbar) const
 Return an array of partial molar heat capacities for the species in the mixture.
 
virtual void getPartialMolarVolumes (double *vbar) const
 Return an array of partial molar volumes for the species in the mixture.
 
virtual void getIntEnergy_RT_ref (double *urt) const
 Returns the vector of nondimensional internal Energies of the reference state at the current temperature of the solution and the reference pressure for each species.
 
double enthalpy_mass () const
 Specific enthalpy. Units: J/kg.
 
double intEnergy_mass () const
 Specific internal energy. Units: J/kg.
 
double entropy_mass () const
 Specific entropy. Units: J/kg/K.
 
double gibbs_mass () const
 Specific Gibbs function. Units: J/kg.
 
double cp_mass () const
 Specific heat at constant pressure. Units: J/kg/K.
 
double cv_mass () const
 Specific heat at constant volume. Units: J/kg/K.
 
virtual void setState_TPX (double t, double p, const double *x)
 Set the temperature (K), pressure (Pa), and mole fractions.
 
virtual void setState_TPX (double t, double p, const Composition &x)
 Set the temperature (K), pressure (Pa), and mole fractions.
 
virtual void setState_TPX (double t, double p, const string &x)
 Set the temperature (K), pressure (Pa), and mole fractions.
 
virtual void setState_TPY (double t, double p, const double *y)
 Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
 
virtual void setState_TPY (double t, double p, const Composition &y)
 Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
 
virtual void setState_TPY (double t, double p, const string &y)
 Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
 
virtual void setState_HP (double h, double p, double tol=1e-9)
 Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.
 
virtual void setState_UV (double u, double v, double tol=1e-9)
 Set the specific internal energy (J/kg) and specific volume (m^3/kg).
 
virtual void setState_SP (double s, double p, double tol=1e-9)
 Set the specific entropy (J/kg/K) and pressure (Pa).
 
virtual void setState_SV (double s, double v, double tol=1e-9)
 Set the specific entropy (J/kg/K) and specific volume (m^3/kg).
 
virtual void setState_ST (double s, double t, double tol=1e-9)
 Set the specific entropy (J/kg/K) and temperature (K).
 
virtual void setState_TV (double t, double v, double tol=1e-9)
 Set the temperature (K) and specific volume (m^3/kg).
 
virtual void setState_PV (double p, double v, double tol=1e-9)
 Set the pressure (Pa) and specific volume (m^3/kg).
 
virtual void setState_UP (double u, double p, double tol=1e-9)
 Set the specific internal energy (J/kg) and pressure (Pa).
 
virtual void setState_VH (double v, double h, double tol=1e-9)
 Set the specific volume (m^3/kg) and the specific enthalpy (J/kg)
 
virtual void setState_TH (double t, double h, double tol=1e-9)
 Set the temperature (K) and the specific enthalpy (J/kg)
 
virtual void setState_SH (double s, double h, double tol=1e-9)
 Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg)
 
virtual void setState_DP (double rho, double p)
 Set the density (kg/m**3) and pressure (Pa) at constant composition.
 
virtual void setState (const AnyMap &state)
 Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model.
 
void setMixtureFraction (double mixFrac, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar)
 Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)
 
void setMixtureFraction (double mixFrac, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar)
 Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)
 
void setMixtureFraction (double mixFrac, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar)
 Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)
 
double mixtureFraction (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
 Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.
 
double mixtureFraction (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
 Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.
 
double mixtureFraction (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
 Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.
 
void setEquivalenceRatio (double phi, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar)
 Set the mixture composition according to the equivalence ratio.
 
void setEquivalenceRatio (double phi, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar)
 Set the mixture composition according to the equivalence ratio.
 
void setEquivalenceRatio (double phi, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar)
 Set the mixture composition according to the equivalence ratio.
 
double equivalenceRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const
 Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.
 
double equivalenceRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
 Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.
 
double equivalenceRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const
 Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.
 
double stoichAirFuelRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const
 Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.
 
double stoichAirFuelRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
 Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.
 
double stoichAirFuelRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const
 Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.
 
void equilibrate (const string &XY, const string &solver="auto", double rtol=1e-9, int max_steps=50000, int max_iter=100, int estimate_equil=0, int log_level=0)
 Equilibrate a ThermoPhase object.
 
virtual void setToEquilState (const double *mu_RT)
 This method is used by the ChemEquil equilibrium solver.
 
virtual bool compatibleWithMultiPhase () const
 Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations.
 
virtual double critTemperature () const
 Critical temperature (K).
 
virtual double critPressure () const
 Critical pressure (Pa).
 
virtual double critVolume () const
 Critical volume (m3/kmol).
 
virtual double critCompressibility () const
 Critical compressibility (unitless).
 
virtual double critDensity () const
 Critical density (kg/m3).
 
virtual double satTemperature (double p) const
 Return the saturation temperature given the pressure.
 
virtual double satPressure (double t)
 Return the saturation pressure given the temperature.
 
virtual double vaporFraction () const
 Return the fraction of vapor at the current conditions.
 
virtual void setState_Tsat (double t, double x)
 Set the state to a saturated system at a particular temperature.
 
virtual void setState_Psat (double p, double x)
 Set the state to a saturated system at a particular pressure.
 
void setState_TPQ (double T, double P, double Q)
 Set the temperature, pressure, and vapor fraction (quality).
 
void modifySpecies (size_t k, shared_ptr< Species > spec) override
 Modify the thermodynamic data associated with a species.
 
virtual MultiSpeciesThermospeciesThermo (int k=-1)
 Return a changeable reference to the calculation manager for species reference-state thermodynamic properties.
 
virtual const MultiSpeciesThermospeciesThermo (int k=-1) const
 
void initThermoFile (const string &inputFile, const string &id)
 Initialize a ThermoPhase object using an input file.
 
virtual void setParameters (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap())
 Set equation of state parameters from an AnyMap phase description.
 
AnyMap parameters (bool withInput=true) const
 Returns the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.
 
const AnyMapinput () const
 Access input data associated with the phase description.
 
AnyMapinput ()
 
virtual void getdlnActCoeffds (const double dTds, const double *const dXds, double *dlnActCoeffds) const
 Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space.
 
virtual void getdlnActCoeffdlnX_diag (double *dlnActCoeffdlnX_diag) const
 Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only.
 
virtual void getdlnActCoeffdlnN_diag (double *dlnActCoeffdlnN_diag) const
 Get the array of log species mole number derivatives of the log activity coefficients.
 
virtual void getdlnActCoeffdlnN (const size_t ld, double *const dlnActCoeffdlnN)
 Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers.
 
virtual void getdlnActCoeffdlnN_numderiv (const size_t ld, double *const dlnActCoeffdlnN)
 
virtual string report (bool show_thermo=true, double threshold=-1e-14) const
 returns a summary of the state of the phase as a string
 
- Public Member Functions inherited from Phase
 Phase ()=default
 Default constructor.
 
 Phase (const Phase &)=delete
 
Phaseoperator= (const Phase &)=delete
 
virtual bool isPure () const
 Return whether phase represents a pure (single species) substance.
 
virtual bool hasPhaseTransition () const
 Return whether phase represents a substance with phase transitions.
 
virtual bool isCompressible () const
 Return whether phase represents a compressible substance.
 
virtual map< string, size_t > nativeState () const
 Return a map of properties defining the native state of a substance.
 
string nativeMode () const
 Return string acronym representing the native state of a Phase.
 
virtual vector< string > fullStates () const
 Return a vector containing full states defining a phase.
 
virtual vector< string > partialStates () const
 Return a vector of settable partial property sets within a phase.
 
virtual size_t stateSize () const
 Return size of vector defining internal state of the phase.
 
void saveState (vector< double > &state) const
 Save the current internal state of the phase.
 
virtual void saveState (size_t lenstate, double *state) const
 Write to array 'state' the current internal state.
 
void restoreState (const vector< double > &state)
 Restore a state saved on a previous call to saveState.
 
virtual void restoreState (size_t lenstate, const double *state)
 Restore the state of the phase from a previously saved state vector.
 
double molecularWeight (size_t k) const
 Molecular weight of species k.
 
void getMolecularWeights (double *weights) const
 Copy the vector of molecular weights into array weights.
 
const vector< double > & molecularWeights () const
 Return a const reference to the internal vector of molecular weights.
 
const vector< double > & inverseMolecularWeights () const
 Return a const reference to the internal vector of molecular weights.
 
void getCharges (double *charges) const
 Copy the vector of species charges into array charges.
 
virtual void setMolesNoTruncate (const double *const N)
 Set the state of the object with moles in [kmol].
 
double elementalMassFraction (const size_t m) const
 Elemental mass fraction of element m.
 
double elementalMoleFraction (const size_t m) const
 Elemental mole fraction of element m.
 
double charge (size_t k) const
 Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge.
 
double chargeDensity () const
 Charge density [C/m^3].
 
size_t nDim () const
 Returns the number of spatial dimensions (1, 2, or 3)
 
void setNDim (size_t ndim)
 Set the number of spatial dimensions (1, 2, or 3).
 
virtual bool ready () const
 Returns a bool indicating whether the object is ready for use.
 
int stateMFNumber () const
 Return the State Mole Fraction Number.
 
virtual void invalidateCache ()
 Invalidate any cached values which are normally updated only when a change in state is detected.
 
bool caseSensitiveSpecies () const
 Returns true if case sensitive species names are enforced.
 
void setCaseSensitiveSpecies (bool cflag=true)
 Set flag that determines whether case sensitive species are enforced in look-up operations, for example speciesIndex.
 
vector< double > getCompositionFromMap (const Composition &comp) const
 Converts a Composition to a vector with entries for each species Species that are not specified are set to zero in the vector.
 
void massFractionsToMoleFractions (const double *Y, double *X) const
 Converts a mixture composition from mole fractions to mass fractions.
 
void moleFractionsToMassFractions (const double *X, double *Y) const
 Converts a mixture composition from mass fractions to mole fractions.
 
string name () const
 Return the name of the phase.
 
void setName (const string &nm)
 Sets the string name for the phase.
 
string elementName (size_t m) const
 Name of the element with index m.
 
size_t elementIndex (const string &name) const
 Return the index of element named 'name'.
 
const vector< string > & elementNames () const
 Return a read-only reference to the vector of element names.
 
double atomicWeight (size_t m) const
 Atomic weight of element m.
 
double entropyElement298 (size_t m) const
 Entropy of the element in its standard state at 298 K and 1 bar.
 
int atomicNumber (size_t m) const
 Atomic number of element m.
 
int elementType (size_t m) const
 Return the element constraint type Possible types include:
 
int changeElementType (int m, int elem_type)
 Change the element type of the mth constraint Reassigns an element type.
 
const vector< double > & atomicWeights () const
 Return a read-only reference to the vector of atomic weights.
 
size_t nElements () const
 Number of elements.
 
void checkElementIndex (size_t m) const
 Check that the specified element index is in range.
 
void checkElementArraySize (size_t mm) const
 Check that an array size is at least nElements().
 
double nAtoms (size_t k, size_t m) const
 Number of atoms of element m in species k.
 
size_t speciesIndex (const string &name) const
 Returns the index of a species named 'name' within the Phase object.
 
string speciesName (size_t k) const
 Name of the species with index k.
 
const vector< string > & speciesNames () const
 Return a const reference to the vector of species names.
 
size_t nSpecies () const
 Returns the number of species in the phase.
 
void checkSpeciesIndex (size_t k) const
 Check that the specified species index is in range.
 
void checkSpeciesArraySize (size_t kk) const
 Check that an array size is at least nSpecies().
 
void setMoleFractionsByName (const Composition &xMap)
 Set the species mole fractions by name.
 
void setMoleFractionsByName (const string &x)
 Set the mole fractions of a group of species by name.
 
void setMassFractionsByName (const Composition &yMap)
 Set the species mass fractions by name.
 
void setMassFractionsByName (const string &x)
 Set the species mass fractions by name.
 
void setState_TD (double t, double rho)
 Set the internally stored temperature (K) and density (kg/m^3)
 
Composition getMoleFractionsByName (double threshold=0.0) const
 Get the mole fractions by name.
 
double moleFraction (size_t k) const
 Return the mole fraction of a single species.
 
double moleFraction (const string &name) const
 Return the mole fraction of a single species.
 
Composition getMassFractionsByName (double threshold=0.0) const
 Get the mass fractions by name.
 
double massFraction (size_t k) const
 Return the mass fraction of a single species.
 
double massFraction (const string &name) const
 Return the mass fraction of a single species.
 
void getMoleFractions (double *const x) const
 Get the species mole fraction vector.
 
virtual void setMoleFractions (const double *const x)
 Set the mole fractions to the specified values.
 
virtual void setMoleFractions_NoNorm (const double *const x)
 Set the mole fractions to the specified values without normalizing.
 
void getMassFractions (double *const y) const
 Get the species mass fractions.
 
const double * massFractions () const
 Return a const pointer to the mass fraction array.
 
virtual void setMassFractions (const double *const y)
 Set the mass fractions to the specified values and normalize them.
 
virtual void setMassFractions_NoNorm (const double *const y)
 Set the mass fractions to the specified values without normalizing.
 
virtual void getConcentrations (double *const c) const
 Get the species concentrations (kmol/m^3).
 
virtual double concentration (const size_t k) const
 Concentration of species k.
 
virtual void setConcentrations (const double *const conc)
 Set the concentrations to the specified values within the phase.
 
virtual void setConcentrationsNoNorm (const double *const conc)
 Set the concentrations without ignoring negative concentrations.
 
double temperature () const
 Temperature (K).
 
virtual double electronTemperature () const
 Electron Temperature (K)
 
virtual double density () const
 Density (kg/m^3).
 
virtual double molarDensity () const
 Molar density (kmol/m^3).
 
virtual double molarVolume () const
 Molar volume (m^3/kmol).
 
virtual void setDensity (const double density_)
 Set the internally stored density (kg/m^3) of the phase.
 
virtual void setElectronTemperature (double etemp)
 Set the internally stored electron temperature of the phase (K).
 
double mean_X (const double *const Q) const
 Evaluate the mole-fraction-weighted mean of an array Q.
 
double mean_X (const vector< double > &Q) const
 Evaluate the mole-fraction-weighted mean of an array Q.
 
double meanMolecularWeight () const
 The mean molecular weight. Units: (kg/kmol)
 
double sum_xlogx () const
 Evaluate \( \sum_k X_k \ln X_k \).
 
size_t addElement (const string &symbol, double weight=-12345.0, int atomicNumber=0, double entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
 Add an element.
 
void addSpeciesAlias (const string &name, const string &alias)
 Add a species alias (that is, a user-defined alternative species name).
 
void addSpeciesLock ()
 Lock species list to prevent addition of new species.
 
void removeSpeciesLock ()
 Decrement species lock counter.
 
virtual vector< string > findIsomers (const Composition &compMap) const
 Return a vector with isomers names matching a given composition map.
 
virtual vector< string > findIsomers (const string &comp) const
 Return a vector with isomers names matching a given composition string.
 
shared_ptr< Speciesspecies (const string &name) const
 Return the Species object for the named species.
 
shared_ptr< Speciesspecies (size_t k) const
 Return the Species object for species whose index is k.
 
void ignoreUndefinedElements ()
 Set behavior when adding a species containing undefined elements to just skip the species.
 
void addUndefinedElements ()
 Set behavior when adding a species containing undefined elements to add those elements to the phase.
 
void throwUndefinedElements ()
 Set the behavior when adding a species containing undefined elements to throw an exception.
 

Protected Member Functions

virtual void calcDensity ()
 Calculate the density of the mixture using the partial molar volumes and mole fractions as input.
 
virtual void _updateStandardStateThermo () const
 Updates the standard state thermodynamic functions at the current T and P of the solution.
 
void invalidateCache () override
 Invalidate any cached values which are normally updated only when a change in state is detected.
 
- Protected Member Functions inherited from ThermoPhase
virtual void getParameters (AnyMap &phaseNode) const
 Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.
 
- Protected Member Functions inherited from Phase
void assertCompressible (const string &setter) const
 Ensure that phase is compressible.
 
void assignDensity (const double density_)
 Set the internally stored constant density (kg/m^3) of the phase.
 
void setMolecularWeight (const int k, const double mw)
 Set the molecular weight of a single species to a given value.
 
virtual void compositionChanged ()
 Apply changes to the state which are needed after the composition changes.
 

Protected Attributes

double m_Pcurrent = OneAtm
 Current value of the pressure - state variable.
 
double m_minTemp = 0.0
 The minimum temperature at which data for all species is valid.
 
double m_maxTemp = BigNumber
 The maximum temperature at which data for all species is valid.
 
double m_Tlast_ss = -1.0
 The last temperature at which the standard state thermodynamic properties were calculated at.
 
double m_Plast_ss = -1.0
 The last pressure at which the Standard State thermodynamic properties were calculated at.
 
vector< unique_ptr< PDSS > > m_PDSS_storage
 Storage for the PDSS objects for the species.
 
vector< double > m_h0_RT
 Vector containing the species reference enthalpies at T = m_tlast and P = p_ref.
 
vector< double > m_cp0_R
 Vector containing the species reference constant pressure heat capacities at T = m_tlast and P = p_ref.
 
vector< double > m_g0_RT
 Vector containing the species reference Gibbs functions at T = m_tlast and P = p_ref.
 
vector< double > m_s0_R
 Vector containing the species reference entropies at T = m_tlast and P = p_ref.
 
vector< double > m_V0
 Vector containing the species reference molar volumes.
 
vector< double > m_hss_RT
 Vector containing the species Standard State enthalpies at T = m_tlast and P = m_plast.
 
vector< double > m_cpss_R
 Vector containing the species Standard State constant pressure heat capacities at T = m_tlast and P = m_plast.
 
vector< double > m_gss_RT
 Vector containing the species Standard State Gibbs functions at T = m_tlast and P = m_plast.
 
vector< double > m_sss_R
 Vector containing the species Standard State entropies at T = m_tlast and P = m_plast.
 
vector< double > m_Vss
 Vector containing the species standard state volumes at T = m_tlast and P = m_plast.
 
- Protected Attributes inherited from ThermoPhase
MultiSpeciesThermo m_spthermo
 Pointer to the calculation manager for species reference-state thermodynamic properties.
 
AnyMap m_input
 Data supplied via setParameters.
 
double m_phi = 0.0
 Stored value of the electric potential for this phase. Units are Volts.
 
bool m_chargeNeutralityNecessary = false
 Boolean indicating whether a charge neutrality condition is a necessity.
 
int m_ssConvention = cSS_CONVENTION_TEMPERATURE
 Contains the standard state convention.
 
double m_tlast = 0.0
 last value of the temperature processed by reference state
 
- Protected Attributes inherited from Phase
ValueCache m_cache
 Cached for saved calculations within each ThermoPhase.
 
size_t m_kk = 0
 Number of species in the phase.
 
size_t m_ndim = 3
 Dimensionality of the phase.
 
vector< double > m_speciesComp
 Atomic composition of the species.
 
vector< double > m_speciesCharge
 Vector of species charges. length m_kk.
 
map< string, shared_ptr< Species > > m_species
 Map of Species objects.
 
size_t m_nSpeciesLocks = 0
 Reference counter preventing species addition.
 
UndefElement::behavior m_undefinedElementBehavior = UndefElement::add
 Flag determining behavior when adding species with an undefined element.
 
bool m_caseSensitiveSpecies = false
 Flag determining whether case sensitive species names are enforced.
 

Thermodynamic Values for the Species Reference States

There are also temporary variables for holding the species reference- state values of Cp, H, S, and V at the last temperature and reference pressure called.

These functions are not recalculated if a new call is made using the previous temperature. All calculations are done within the routine _updateRefStateThermo().

void getEnthalpy_RT_ref (double *hrt) const override
 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 getGibbs_RT_ref (double *grt) const override
 Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temperature of the solution and the reference pressure for the species.
 
void getGibbs_ref (double *g) const override
 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.
 
void getEntropy_R_ref (double *er) const override
 Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species.
 
void getCp_R_ref (double *cprt) const override
 Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species.
 
void getStandardVolumes_ref (double *vol) const override
 Get the molar volumes of the species reference states at the current T and P_ref of the solution.
 
const vector< double > & Gibbs_RT_ref () const
 

Constructor & Destructor Documentation

◆ VPStandardStateTP()

Constructor.

Definition at line 21 of file VPStandardStateTP.cpp.

◆ ~VPStandardStateTP()

~VPStandardStateTP ( )
override

Definition at line 26 of file VPStandardStateTP.cpp.

Member Function Documentation

◆ isCompressible()

bool isCompressible ( ) const
inlineoverridevirtual

Return whether phase represents a compressible substance.

Reimplemented from Phase.

Definition at line 53 of file VPStandardStateTP.h.

◆ standardStateConvention()

int standardStateConvention ( ) const
overridevirtual

This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based.

Currently, there are two standard state conventions:

  • Temperature-based activities cSS_CONVENTION_TEMPERATURE 0
    • default
  • Variable Pressure and Temperature -based activities cSS_CONVENTION_VPSS 1
  • Thermodynamics is set via slave ThermoPhase objects with nothing being carried out at this ThermoPhase object level cSS_CONVENTION_SLAVE 2

Reimplemented from ThermoPhase.

Definition at line 31 of file VPStandardStateTP.cpp.

◆ getStandardChemPotentials()

void getStandardChemPotentials ( double *  mu) const
overridevirtual

Get the array of chemical potentials at unit activity for the species at their standard states at the current T and P of the solution.

These are the standard state chemical potentials \( \mu^0_k(T,P) \). The values are evaluated at the current temperature and pressure of the solution

Parameters
muOutput vector of chemical potentials. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 38 of file VPStandardStateTP.cpp.

◆ getEnthalpy_RT()

void getEnthalpy_RT ( double *  hrt) const
overridevirtual

Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution.

Parameters
hrtOutput vector of nondimensional standard state enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 46 of file VPStandardStateTP.cpp.

◆ getEntropy_R()

void getEntropy_R ( double *  sr) const
overridevirtual

Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution.

Parameters
srOutput vector of nondimensional standard state entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 52 of file VPStandardStateTP.cpp.

◆ getGibbs_RT()

void getGibbs_RT ( double *  grt) const
overridevirtual

Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution.

Parameters
grtOutput vector of nondimensional standard state Gibbs free energies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 58 of file VPStandardStateTP.cpp.

◆ getPureGibbs()

void getPureGibbs ( double *  gpure) const
overridevirtual

Get the Gibbs functions for the standard state of the species at the current T and P of the solution.

Units are Joules/kmol

Parameters
gpureOutput vector of standard state Gibbs free energies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 64 of file VPStandardStateTP.cpp.

◆ getIntEnergy_RT()

void getIntEnergy_RT ( double *  urt) const
overridevirtual

Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution.

Parameters
urtoutput vector of nondimensional standard state internal energies of the species. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 71 of file VPStandardStateTP.cpp.

◆ getCp_R()

void getCp_R ( double *  cpr) const
overridevirtual

Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution.

Parameters
cprOutput vector of nondimensional standard state heat capacities. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 80 of file VPStandardStateTP.cpp.

◆ getStandardVolumes() [1/2]

void getStandardVolumes ( double *  vol) const
overridevirtual

Get the molar volumes of the species standard states at the current T and P of the solution.

units = m^3 / kmol

Parameters
volOutput vector containing the standard state volumes. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 86 of file VPStandardStateTP.cpp.

◆ getStandardVolumes() [2/2]

const vector< double > & getStandardVolumes ( ) const
virtual

Definition at line 91 of file VPStandardStateTP.cpp.

◆ setTemperature()

void setTemperature ( const double  temp)
overridevirtual

Set the temperature of the phase.

Currently this passes down to setState_TP(). It does not make sense to calculate the standard state without first setting T and P.

Parameters
tempTemperature (kelvin)

Reimplemented from Phase.

Definition at line 188 of file VPStandardStateTP.cpp.

◆ setPressure()

void setPressure ( double  p)
overridevirtual

Set the internally stored pressure (Pa) at constant temperature and composition.

Currently this passes down to setState_TP(). It does not make sense to calculate the standard state without first setting T and P.

Parameters
pinput Pressure (Pa)

Reimplemented from Phase.

Definition at line 194 of file VPStandardStateTP.cpp.

◆ setState_TP()

void setState_TP ( double  T,
double  pres 
)
overridevirtual

Set the temperature and pressure at the same time.

Note this function triggers a reevaluation of the standard state quantities.

Parameters
Ttemperature (kelvin)
prespressure (pascal)

Reimplemented from ThermoPhase.

Definition at line 205 of file VPStandardStateTP.cpp.

◆ pressure()

double pressure ( ) const
inlineoverridevirtual

Returns the current pressure of the phase.

The pressure is an independent variable in this phase. Its current value is stored in the object VPStandardStateTP.

Returns
the pressure in pascals.

Reimplemented from Phase.

Definition at line 118 of file VPStandardStateTP.h.

◆ updateStandardStateThermo()

void updateStandardStateThermo ( ) const
virtual

Updates the standard state thermodynamic functions at the current T and P of the solution.

This function must be called for every call to functions in this class. It checks to see whether the temperature or pressure has changed and thus the ss thermodynamics functions for all of the species must be recalculated.

This function is responsible for updating the following internal members:

Definition at line 285 of file VPStandardStateTP.cpp.

◆ minTemp()

double minTemp ( size_t  k = npos) const
overridevirtual

Minimum temperature for which the thermodynamic data for the species or phase are valid.

If no argument is supplied, the value returned will be the lowest temperature at which the data for all species are valid. Otherwise, the value will be only for species k. This function is a wrapper that calls the species thermo minTemp function.

Parameters
kindex of the species. Default is -1, which will return the max of the min value over all species.

Reimplemented from ThermoPhase.

Definition at line 293 of file VPStandardStateTP.cpp.

◆ maxTemp()

double maxTemp ( size_t  k = npos) const
overridevirtual

Maximum temperature for which the thermodynamic data for the species are valid.

If no argument is supplied, the value returned will be the highest temperature at which the data for all species are valid. Otherwise, the value will be only for species k. This function is a wrapper that calls the species thermo maxTemp function.

Parameters
kindex of the species. Default is -1, which will return the min of the max value over all species.

Reimplemented from ThermoPhase.

Definition at line 302 of file VPStandardStateTP.cpp.

◆ calcDensity()

void calcDensity ( )
protectedvirtual

Calculate the density of the mixture using the partial molar volumes and mole fractions as input.

The formula for this is

\[ \rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}} \]

where \( X_k \) are the mole fractions, \( W_k \) are the molecular weights, and \( V_k \) are the pure species molar volumes.

Note, the basis behind this formula is that in an ideal solution the partial molar volumes are equal to the pure species molar volumes. We have additionally specified in this class that the pure species molar volumes are independent of temperature and pressure.

NOTE: This function is not a member of the ThermoPhase base class.

Reimplemented in DebyeHuckel, GibbsExcessVPSSTP, HMWSoln, IdealMolalSoln, and IdealSolnGasVPSS.

Definition at line 200 of file VPStandardStateTP.cpp.

◆ _updateStandardStateThermo()

void _updateStandardStateThermo ( ) const
protectedvirtual

Updates the standard state thermodynamic functions at the current T and P of the solution.

This function must be called for every call to functions in this class. This function is responsible for updating the following internal members:

This function doesn't check to see if the temperature or pressure has changed. It automatically assumes that it has changed.

Definition at line 259 of file VPStandardStateTP.cpp.

◆ getEnthalpy_RT_ref()

void getEnthalpy_RT_ref ( double *  hrt) const
overridevirtual

Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.

Parameters
hrtOutput vector containing the nondimensional reference state enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 99 of file VPStandardStateTP.cpp.

◆ getGibbs_RT_ref()

void getGibbs_RT_ref ( double *  grt) const
overridevirtual

Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temperature of the solution and the reference pressure for the species.

Parameters
grtOutput vector containing the nondimensional reference state Gibbs Free energies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 105 of file VPStandardStateTP.cpp.

◆ Gibbs_RT_ref()

const vector< double > & Gibbs_RT_ref ( ) const
protected

Definition at line 118 of file VPStandardStateTP.cpp.

◆ getGibbs_ref()

void getGibbs_ref ( double *  g) const
overridevirtual

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.

Parameters
gOutput vector containing the reference state Gibbs Free energies. Length: m_kk. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 111 of file VPStandardStateTP.cpp.

◆ getEntropy_R_ref()

void getEntropy_R_ref ( double *  er) const
overridevirtual

Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species.

Parameters
erOutput vector containing the nondimensional reference state entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 124 of file VPStandardStateTP.cpp.

◆ getCp_R_ref()

void getCp_R_ref ( double *  cprt) const
overridevirtual

Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species.

Parameters
cprtOutput vector of nondimensional reference state heat capacities at constant pressure for the species. Length: m_kk

Reimplemented from ThermoPhase.

Definition at line 130 of file VPStandardStateTP.cpp.

◆ getStandardVolumes_ref()

void getStandardVolumes_ref ( double *  vol) const
overridevirtual

Get the molar volumes of the species reference states at the current T and P_ref of the solution.

units = m^3 / kmol

Parameters
volOutput vector containing the standard state volumes. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 136 of file VPStandardStateTP.cpp.

◆ initThermo()

void initThermo ( )
overridevirtual

Initialize the ThermoPhase object after all species have been set up.

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. Derived classes which do override this function should call their parent class's implementation of this function as their last action.

When importing from an AnyMap phase description (or from a YAML file), setupPhase() adds all the species, stores the input data in m_input, and then calls this method to set model parameters from the data stored in m_input.

Reimplemented from ThermoPhase.

Definition at line 142 of file VPStandardStateTP.cpp.

◆ getSpeciesParameters()

void getSpeciesParameters ( const string &  name,
AnyMap speciesNode 
) const
overridevirtual

Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase.

Parameters
nameName of the species
speciesNodeMapping to be populated with parameters

Reimplemented from ThermoPhase.

Definition at line 155 of file VPStandardStateTP.cpp.

◆ addSpecies() [1/2]

bool addSpecies ( shared_ptr< Species spec)
overridevirtual

Add a Species to this Phase.

Returns true if the species was successfully added, or false if the species was ignored.

Derived classes which need to size arrays according to the number of species should overload this method. The derived class implementation should call the base class method, and, if this returns true (indicating that the species has been added), adjust their array sizes accordingly.

See also
ignoreUndefinedElements addUndefinedElements throwUndefinedElements

Reimplemented from ThermoPhase.

Definition at line 164 of file VPStandardStateTP.cpp.

◆ installPDSS()

void installPDSS ( size_t  k,
unique_ptr< PDSS > &&  pdss 
)

Install a PDSS object for species k

Definition at line 225 of file VPStandardStateTP.cpp.

◆ providePDSS() [1/2]

PDSS * providePDSS ( size_t  k)

Definition at line 243 of file VPStandardStateTP.cpp.

◆ providePDSS() [2/2]

const PDSS * providePDSS ( size_t  k) const

Definition at line 248 of file VPStandardStateTP.cpp.

◆ invalidateCache()

void invalidateCache ( )
overrideprotectedvirtual

Invalidate any cached values which are normally updated only when a change in state is detected.

Reimplemented from ThermoPhase.

Definition at line 253 of file VPStandardStateTP.cpp.

◆ addSpecies() [2/2]

bool addSpecies ( shared_ptr< Species spec)
virtual

Add a Species to this Phase.

Returns true if the species was successfully added, or false if the species was ignored.

Derived classes which need to size arrays according to the number of species should overload this method. The derived class implementation should call the base class method, and, if this returns true (indicating that the species has been added), adjust their array sizes accordingly.

See also
ignoreUndefinedElements addUndefinedElements throwUndefinedElements

Reimplemented from ThermoPhase.

Definition at line 699 of file Phase.cpp.

Member Data Documentation

◆ m_Pcurrent

double m_Pcurrent = OneAtm
protected

Current value of the pressure - state variable.

Because we are now using the pressure as a state variable, we need to carry it along within this object

units = Pascals

Definition at line 236 of file VPStandardStateTP.h.

◆ m_minTemp

double m_minTemp = 0.0
protected

The minimum temperature at which data for all species is valid.

Definition at line 239 of file VPStandardStateTP.h.

◆ m_maxTemp

double m_maxTemp = BigNumber
protected

The maximum temperature at which data for all species is valid.

Definition at line 242 of file VPStandardStateTP.h.

◆ m_Tlast_ss

double m_Tlast_ss = -1.0
mutableprotected

The last temperature at which the standard state thermodynamic properties were calculated at.

Definition at line 246 of file VPStandardStateTP.h.

◆ m_Plast_ss

double m_Plast_ss = -1.0
mutableprotected

The last pressure at which the Standard State thermodynamic properties were calculated at.

Definition at line 250 of file VPStandardStateTP.h.

◆ m_PDSS_storage

vector<unique_ptr<PDSS> > m_PDSS_storage
protected

Storage for the PDSS objects for the species.

Storage is in species index order. VPStandardStateTp owns each of the objects. Copy operations are deep.

Definition at line 257 of file VPStandardStateTP.h.

◆ m_h0_RT

vector<double> m_h0_RT
mutableprotected

Vector containing the species reference enthalpies at T = m_tlast and P = p_ref.

Definition at line 261 of file VPStandardStateTP.h.

◆ m_cp0_R

vector<double> m_cp0_R
mutableprotected

Vector containing the species reference constant pressure heat capacities at T = m_tlast and P = p_ref.

Definition at line 265 of file VPStandardStateTP.h.

◆ m_g0_RT

vector<double> m_g0_RT
mutableprotected

Vector containing the species reference Gibbs functions at T = m_tlast and P = p_ref.

Definition at line 269 of file VPStandardStateTP.h.

◆ m_s0_R

vector<double> m_s0_R
mutableprotected

Vector containing the species reference entropies at T = m_tlast and P = p_ref.

Definition at line 273 of file VPStandardStateTP.h.

◆ m_V0

vector<double> m_V0
mutableprotected

Vector containing the species reference molar volumes.

Definition at line 276 of file VPStandardStateTP.h.

◆ m_hss_RT

vector<double> m_hss_RT
mutableprotected

Vector containing the species Standard State enthalpies at T = m_tlast and P = m_plast.

Definition at line 280 of file VPStandardStateTP.h.

◆ m_cpss_R

vector<double> m_cpss_R
mutableprotected

Vector containing the species Standard State constant pressure heat capacities at T = m_tlast and P = m_plast.

Definition at line 284 of file VPStandardStateTP.h.

◆ m_gss_RT

vector<double> m_gss_RT
mutableprotected

Vector containing the species Standard State Gibbs functions at T = m_tlast and P = m_plast.

Definition at line 288 of file VPStandardStateTP.h.

◆ m_sss_R

vector<double> m_sss_R
mutableprotected

Vector containing the species Standard State entropies at T = m_tlast and P = m_plast.

Definition at line 292 of file VPStandardStateTP.h.

◆ m_Vss

vector<double> m_Vss
mutableprotected

Vector containing the species standard state volumes at T = m_tlast and P = m_plast.

Definition at line 296 of file VPStandardStateTP.h.


The documentation for this class was generated from the following files: