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Cantera
3.1.0
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Class IdealGasPhase represents low-density gases that obey the ideal gas equation of state. More...
#include <IdealGasPhase.h>
Class IdealGasPhase represents low-density gases that obey the ideal gas equation of state.
IdealGasPhase derives from class ThermoPhase, and overloads the virtual methods defined there with ones that use expressions appropriate for ideal gas mixtures.
The independent unknowns are density, mass fraction, and temperature. the setPressure() function will calculate the density consistent with the current mass fraction vector and temperature and the desired pressure, and then set the density.
It is assumed that the reference state thermodynamics may be obtained by a pointer to a populated species thermodynamic property manager class in the base class, ThermoPhase::m_spthermo (see the base class MultiSpeciesThermo for a description of the specification of reference state species thermodynamics functions). The reference state, where the pressure is fixed at a single pressure, is a key species property calculation for the Ideal Gas Equation of state.
This class is optimized for speed of execution. All calls to thermodynamic functions first call internal routines (aka enthalpy_RT_ref()) which return references the reference state thermodynamics functions. Within these internal reference state functions, the function updateThermo() is called, that first checks to see whether the temperature has changed. If it has, it updates the internal reference state thermo functions by calling the MultiSpeciesThermo object.
Functions for the calculation of standard state properties for species at arbitrary pressure are provided in IdealGasPhase. However, they are all derived from their reference state counterparts.
The standard state enthalpy is independent of pressure:
\[ h^o_k(T,P) = h^{ref}_k(T) \]
The standard state constant-pressure heat capacity is independent of pressure:
\[ Cp^o_k(T,P) = Cp^{ref}_k(T) \]
The standard state entropy depends in the following fashion on pressure:
\[ S^o_k(T,P) = S^{ref}_k(T) - R \ln(\frac{P}{P_{ref}}) \]
The standard state Gibbs free energy is obtained from the enthalpy and entropy functions:
\[ \mu^o_k(T,P) = h^o_k(T,P) - S^o_k(T,P) T \]
\[ \mu^o_k(T,P) = \mu^{ref}_k(T) + R T \ln( \frac{P}{P_{ref}}) \]
where
\[ \mu^{ref}_k(T) = h^{ref}_k(T) - T S^{ref}_k(T) \]
The standard state internal energy is obtained from the enthalpy function also
\[ u^o_k(T,P) = h^o_k(T) - R T \]
The molar volume of a species is given by the ideal gas law
\[ V^o_k(T,P) = \frac{R T}{P} \]
where R is the molar gas constant. For a complete list of physical constants used within Cantera, see Physical Constants .
The activity of a species defined in the phase is given by the ideal gas law:
\[ a_k = X_k \]
where \( X_k \) is the mole fraction of species k. The chemical potential for species k is equal to
\[ \mu_k(T,P) = \mu^o_k(T, P) + R T \ln X_k \]
In terms of the reference state, the above can be rewritten
\[ \mu_k(T,P) = \mu^{ref}_k(T, P) + R T \ln \frac{P X_k}{P_{ref}} \]
The partial molar entropy for species k is given by the following relation,
\[ \tilde{s}_k(T,P) = s^o_k(T,P) - R \ln X_k = s^{ref}_k(T) - R \ln \frac{P X_k}{P_{ref}} \]
The partial molar enthalpy for species k is
\[ \tilde{h}_k(T,P) = h^o_k(T,P) = h^{ref}_k(T) \]
The partial molar Internal Energy for species k is
\[ \tilde{u}_k(T,P) = u^o_k(T,P) = u^{ref}_k(T) \]
The partial molar Heat Capacity for species k is
\[ \tilde{Cp}_k(T,P) = Cp^o_k(T,P) = Cp^{ref}_k(T) \]
\( C^a_k \) are defined such that \( a_k = C^a_k / C^s_k, \) where \( C^s_k \) is a standard concentration defined below and \( a_k \) are activities used in the thermodynamic functions. These activity (or generalized) concentrations are used by kinetics manager classes to compute the forward and reverse rates of elementary reactions. The activity concentration, \( C^a_k \),is given by the following expression.
\[ C^a_k = C^s_k X_k = \frac{P}{R T} X_k \]
The standard concentration for species k is independent of k and equal to
\[ C^s_k = C^s = \frac{P}{R T} \]
For example, a bulk-phase binary gas reaction between species j and k, producing a new gas species l would have the following equation for its rate of progress variable, \( R^1 \), which has units of kmol m-3 s-1.
\[ R^1 = k^1 C_j^a C_k^a = k^1 (C^s a_j) (C^s a_k) \]
where
\[ C_j^a = C^s a_j \quad \mbox{and} \quad C_k^a = C^s a_k \]
\( C_j^a \) is the activity concentration of species j, and \( C_k^a \) is the activity concentration of species k. \( C^s \) is the standard concentration. \( a_j \) is the activity of species j which is equal to the mole fraction of j.
The reverse rate constant can then be obtained from the law of microscopic reversibility and the equilibrium expression for the system.
\[ \frac{a_j a_k}{ a_l} = K_a^{o,1} = \exp(\frac{\mu^o_l - \mu^o_j - \mu^o_k}{R T} ) \]
\( K_a^{o,1} \) is the dimensionless form of the equilibrium constant, associated with the pressure dependent standard states \( \mu^o_l(T,P) \) and their associated activities, \( a_l \), repeated here:
\[ \mu_l(T,P) = \mu^o_l(T, P) + R T \ln a_l \]
We can switch over to expressing the equilibrium constant in terms of the reference state chemical potentials
\[ K_a^{o,1} = \exp(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} ) * \frac{P_{ref}}{P} \]
The concentration equilibrium constant, \( K_c \), may be obtained by changing over to activity concentrations. When this is done:
\[ \frac{C^a_j C^a_k}{ C^a_l} = C^o K_a^{o,1} = K_c^1 = \exp(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} ) * \frac{P_{ref}}{RT} \]
Kinetics managers will calculate the concentration equilibrium constant, \( K_c \), using the second and third part of the above expression as a definition for the concentration equilibrium constant.
For completeness, the pressure equilibrium constant may be obtained as well
\[ \frac{P_j P_k}{ P_l P_{ref}} = K_p^1 = \exp\left(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} \right) \]
\( K_p \) is the simplest form of the equilibrium constant for ideal gases. However, it isn't necessarily the simplest form of the equilibrium constant for other types of phases; \( K_c \) is used instead because it is completely general.
The reverse rate of progress may be written down as
\[ R^{-1} = k^{-1} C_l^a = k^{-1} (C^o a_l) \]
where we can use the concept of microscopic reversibility to write the reverse rate constant in terms of the forward rate constant and the concentration equilibrium constant, \( K_c \).
\[ k^{-1} = k^1 K^1_c \]
\( k^{-1} \) has units of s-1.
An example ideal gas phase definition is given in the YAML API Reference.
Definition at line 249 of file IdealGasPhase.h.
Public Member Functions | |
| IdealGasPhase (const string &inputFile="", const string &id="") | |
| Construct and initialize an IdealGasPhase ThermoPhase object directly from an input file. | |
| string | type () const override |
| String indicating the thermodynamic model implemented. | |
| bool | isIdeal () const override |
| Boolean indicating whether phase is ideal. | |
| string | phaseOfMatter () const override |
| String indicating the mechanical phase of the matter in this Phase. | |
| bool | addSpecies (shared_ptr< Species > spec) override |
| Add a Species to this Phase. | |
| void | setToEquilState (const double *mu_RT) override |
| This method is used by the ChemEquil equilibrium solver. | |
Molar Thermodynamic Properties of the Solution | |
| double | enthalpy_mole () const override |
| Return the Molar enthalpy. Units: J/kmol. | |
| double | entropy_mole () const override |
| Molar entropy. | |
| double | cp_mole () const override |
| Molar heat capacity at constant pressure. | |
| double | cv_mole () const override |
| Molar heat capacity at constant volume. | |
Mechanical Equation of State | |
| double | pressure () const override |
| Pressure. | |
| void | setPressure (double p) override |
| Set the pressure at constant temperature and composition. | |
| void | setState_DP (double rho, double p) override |
| Set the density and pressure at constant composition. | |
| double | isothermalCompressibility () const override |
| Returns the isothermal compressibility. Units: 1/Pa. | |
| double | thermalExpansionCoeff () const override |
| Return the volumetric thermal expansion coefficient. Units: 1/K. | |
| double | soundSpeed () const override |
| Return the speed of sound. Units: m/s. | |
Chemical Potentials and Activities | |
The activity \( a_k \) of a species in solution is related to the chemical potential by \[ \mu_k(T,P,X_k) = \mu_k^0(T,P) + \hat R T \ln a_k. \] The quantity \( \mu_k^0(T,P) \) is the standard state chemical potential at unit activity. It may depend on the pressure and the temperature. However, it may not depend on the mole fractions of the species in the solution. The activities are related to the generalized concentrations, \( \tilde C_k \), and standard concentrations, \( C^0_k \), by the following formula: \[ a_k = \frac{\tilde C_k}{C^0_k} \] The generalized concentrations are used in the kinetics classes to describe the rates of progress of reactions involving the species. Their formulation depends upon the specification of the rate constants for reaction, especially the units used in specifying the rate constants. The bridge between the thermodynamic equilibrium expressions that use a_k and the kinetics expressions which use the generalized concentrations is provided by the multiplicative factor of the standard concentrations. | |
| void | getActivityConcentrations (double *c) const override |
| This method returns the array of generalized concentrations. | |
| double | standardConcentration (size_t k=0) const override |
| Returns the standard concentration \( C^0_k \), which is used to normalize the generalized concentration. | |
| void | getActivityCoefficients (double *ac) const override |
| Get the array of non-dimensional activity coefficients at the current solution temperature, pressure, and solution concentration. | |
Partial Molar Properties of the Solution | |
| void | getChemPotentials (double *mu) const override |
| Get the species chemical potentials. Units: J/kmol. | |
| void | getPartialMolarEnthalpies (double *hbar) const override |
| Returns an array of partial molar enthalpies for the species in the mixture. | |
| void | getPartialMolarEntropies (double *sbar) const override |
| Returns an array of partial molar entropies of the species in the solution. | |
| void | getPartialMolarIntEnergies (double *ubar) const override |
| Return an array of partial molar internal energies for the species in the mixture. | |
| void | getPartialMolarCp (double *cpbar) const override |
| Return an array of partial molar heat capacities for the species in the mixture. | |
| void | getPartialMolarVolumes (double *vbar) const override |
| Return an array of partial molar volumes for the species in the mixture. | |
Properties of the Standard State of the Species in the Solution | |
| 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. | |
Thermodynamic Values for the Species Reference States | |
| 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 | getIntEnergy_RT_ref (double *urt) const override |
| 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. | |
| 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. | |
NonVirtual Internal methods to Return References to Reference State Thermo | |
| const vector< double > & | enthalpy_RT_ref () const |
| Returns a reference to the dimensionless reference state enthalpy vector. | |
| const vector< double > & | gibbs_RT_ref () const |
| Returns a reference to the dimensionless reference state Gibbs free energy vector. | |
| const vector< double > & | entropy_R_ref () const |
| Returns a reference to the dimensionless reference state Entropy vector. | |
| const vector< double > & | cp_R_ref () const |
| Returns a reference to the dimensionless reference state Heat Capacity vector. | |
 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 double | refPressure () const |
| Returns the reference pressure in Pa. | |
| virtual double | minTemp (size_t k=npos) const |
| Minimum temperature for which the thermodynamic data for the species or phase are valid. | |
| 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. | |
| virtual double | maxTemp (size_t k=npos) const |
| Maximum temperature for which the thermodynamic data for the species are valid. | |
| bool | chargeNeutralityNecessary () const |
| Returns the chargeNeutralityNecessity boolean. | |
| virtual double | intEnergy_mole () const |
| Molar internal energy. Units: J/kmol. | |
| virtual double | gibbs_mole () const |
| Molar Gibbs function. Units: J/kmol. | |
| 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 int | standardStateConvention () const |
| This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based. | |
| virtual Units | standardConcentrationUnits () const |
| Returns the units of the "standard concentration" for this phase. | |
| 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 | getLnActivityCoefficients (double *lnac) const |
| Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration. | |
| void | getElectrochemPotentials (double *mu) const |
| Get the species electrochemical potentials. | |
| 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_TP (double t, double p) |
| Set the temperature (K) and pressure (Pa) | |
| 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 (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 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). | |
| bool | addSpecies (shared_ptr< Species > spec) override |
| Add a Species to this Phase. | |
| void | modifySpecies (size_t k, shared_ptr< Species > spec) override |
| Modify the thermodynamic data associated with a species. | |
| virtual MultiSpeciesThermo & | speciesThermo (int k=-1) |
| Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. | |
| virtual const MultiSpeciesThermo & | speciesThermo (int k=-1) const |
| void | initThermoFile (const string &inputFile, const string &id) |
| Initialize a ThermoPhase object using an input file. | |
| virtual void | initThermo () |
| Initialize the ThermoPhase object after all species have been set up. | |
| 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. | |
| virtual void | getSpeciesParameters (const string &name, AnyMap &speciesNode) const |
| Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase. | |
| const AnyMap & | input () const |
| Access input data associated with the phase description. | |
| AnyMap & | input () |
| void | invalidateCache () override |
| Invalidate any cached values which are normally updated only when a change in state is detected. | |
| 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 | |
| Phase & | operator= (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 | setTemperature (double temp) |
| Set the internally stored temperature of the phase (K). | |
| 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< Species > | species (const string &name) const |
| Return the Species object for the named species. | |
| shared_ptr< Species > | species (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 | updateThermo () const |
| Update the species reference state thermodynamic functions. | |
| 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_p0 = -1.0 |
| Reference state pressure. | |
| vector< double > | m_h0_RT |
| Temporary storage for dimensionless reference state enthalpies. | |
| vector< double > | m_cp0_R |
| Temporary storage for dimensionless reference state heat capacities. | |
| vector< double > | m_g0_RT |
| Temporary storage for dimensionless reference state Gibbs energies. | |
| vector< double > | m_s0_R |
| Temporary storage for dimensionless reference state entropies. | |
| vector< double > | m_expg0_RT |
| vector< double > | m_pp |
| Temporary array containing internally calculated partial pressures. | |
| 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. | |
|
explicit |
Construct and initialize an IdealGasPhase ThermoPhase object directly from an input file.
| inputFile | Name of the input file containing the phase definition to set up the object. If blank, an empty phase will be created. |
| id | ID of the phase in the input file. Defaults to the empty string. |
Definition at line 18 of file IdealGasPhase.cpp.
|
inlineoverridevirtual |
String indicating the thermodynamic model implemented.
Usually corresponds to the name of the derived class, less any suffixes such as "Phase", TP", "VPSS", etc.
Reimplemented from Phase.
Reimplemented in PlasmaPhase.
Definition at line 263 of file IdealGasPhase.h.
|
inlineoverridevirtual |
Boolean indicating whether phase is ideal.
Reimplemented from ThermoPhase.
Definition at line 267 of file IdealGasPhase.h.
|
inlineoverridevirtual |
String indicating the mechanical phase of the matter in this Phase.
For the IdealGasPhase, this string is always gas.
Reimplemented from ThermoPhase.
Definition at line 275 of file IdealGasPhase.h.
|
inlineoverridevirtual |
Return the Molar enthalpy. Units: J/kmol.
For an ideal gas mixture,
\[ \hat h(T) = \sum_k X_k \hat h^0_k(T), \]
and is a function only of temperature. The standard-state pure-species enthalpies \( \hat h^0_k(T) \) are computed by the species thermodynamic property manager.
Reimplemented from ThermoPhase.
Reimplemented in PlasmaPhase.
Definition at line 294 of file IdealGasPhase.h.
|
overridevirtual |
Molar entropy.
Units: J/kmol/K. For an ideal gas mixture,
\[ \hat s(T, P) = \sum_k X_k \hat s^0_k(T) - \hat R \ln \frac{P}{P^0}. \]
The reference-state pure-species entropies \( \hat s^0_k(T) \) are computed by the species thermodynamic property manager.
Reimplemented from ThermoPhase.
Reimplemented in PlasmaPhase.
Definition at line 25 of file IdealGasPhase.cpp.
|
overridevirtual |
Molar heat capacity at constant pressure.
Units: J/kmol/K. For an ideal gas mixture,
\[ \hat c_p(t) = \sum_k \hat c^0_{p,k}(T). \]
The reference-state pure-species heat capacities \( \hat c^0_{p,k}(T) \) are computed by the species thermodynamic property manager.
Reimplemented from ThermoPhase.
Reimplemented in PlasmaPhase.
Definition at line 30 of file IdealGasPhase.cpp.
|
overridevirtual |
Molar heat capacity at constant volume.
Units: J/kmol/K. For an ideal gas mixture,
\[ \hat c_v = \hat c_p - \hat R. \]
Reimplemented from ThermoPhase.
Definition at line 35 of file IdealGasPhase.cpp.
|
inlineoverridevirtual |
Pressure.
Units: Pa. For an ideal gas mixture,
\[ P = n \hat R T. \]
Reimplemented from Phase.
Definition at line 338 of file IdealGasPhase.h.
|
inlineoverridevirtual |
Set the pressure at constant temperature and composition.
Units: Pa. This method is implemented by setting the mass density to
\[ \rho = \frac{P \overline W}{\hat R T }. \]
| p | Pressure (Pa) |
Reimplemented from Phase.
Definition at line 352 of file IdealGasPhase.h.
|
inlineoverridevirtual |
Set the density and pressure at constant composition.
Units: kg/m^3, Pa. This method is implemented by setting the density to the input value and setting the temperature to
\[ T = \frac{P \overline W}{\hat R \rho}. \]
| rho | Density (kg/m^3) |
| p | Pressure (Pa) |
Reimplemented from ThermoPhase.
Definition at line 369 of file IdealGasPhase.h.
|
inlineoverridevirtual |
Returns the isothermal compressibility. Units: 1/Pa.
The isothermal compressibility is defined as
\[ \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T \]
For ideal gases it's equal to the inverse of the pressure
Reimplemented from ThermoPhase.
Definition at line 386 of file IdealGasPhase.h.
|
inlineoverridevirtual |
Return the volumetric thermal expansion coefficient. Units: 1/K.
The thermal expansion coefficient is defined as
\[ \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P \]
For ideal gases, it's equal to the inverse of the temperature.
Reimplemented from ThermoPhase.
Definition at line 398 of file IdealGasPhase.h.
|
overridevirtual |
Return the speed of sound. Units: m/s.
The speed of sound is defined as
\[ c = \sqrt{\left(\frac{\partial P}{\partial\rho}\right)_s} \]
Reimplemented from ThermoPhase.
Definition at line 40 of file IdealGasPhase.cpp.
|
inlineoverridevirtual |
This method returns the array of generalized concentrations.
For an ideal gas mixture, these are simply the actual concentrations.
| c | Output array of generalized concentrations. The units depend upon the implementation of the reaction rate expressions within the phase. |
Reimplemented from ThermoPhase.
Definition at line 441 of file IdealGasPhase.h.
|
overridevirtual |
Returns the standard concentration \( C^0_k \), which is used to normalize the generalized concentration.
This is defined as the concentration by which the generalized concentration is normalized to produce the activity. In many cases, this quantity will be the same for all species in a phase. Since the activity for an ideal gas mixture is simply the mole fraction, for an ideal gas \( C^0_k = P/\hat R T \).
| k | Optional parameter indicating the species. The default is to assume this refers to species 0. |
Reimplemented from ThermoPhase.
Definition at line 46 of file IdealGasPhase.cpp.
|
overridevirtual |
Get the array of non-dimensional activity coefficients at the current solution temperature, pressure, and solution concentration.
For ideal gases, the activity coefficients are all equal to one.
| ac | Output vector of activity coefficients. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 51 of file IdealGasPhase.cpp.
|
overridevirtual |
Get the species chemical potentials. Units: J/kmol.
This function returns a vector of chemical potentials of the species in solution at the current temperature, pressure and mole fraction of the solution.
| mu | Output vector of species chemical potentials. Length: m_kk. Units: J/kmol |
Reimplemented from ThermoPhase.
Reimplemented in PlasmaPhase.
Definition at line 69 of file IdealGasPhase.cpp.
|
overridevirtual |
Returns an array of partial molar enthalpies for the species in the mixture.
Units (J/kmol)
| hbar | Output vector of species partial molar enthalpies. Length: m_kk. units are J/kmol. |
Reimplemented from ThermoPhase.
Reimplemented in PlasmaPhase.
Definition at line 78 of file IdealGasPhase.cpp.
|
overridevirtual |
Returns an array of partial molar entropies of the species in the solution.
Units: J/kmol/K.
| sbar | Output vector of species partial molar entropies. Length = m_kk. units are J/kmol/K. |
Reimplemented from ThermoPhase.
Reimplemented in PlasmaPhase.
Definition at line 84 of file IdealGasPhase.cpp.
|
overridevirtual |
Return an array of partial molar internal energies for the species in the mixture.
Units: J/kmol.
| ubar | Output vector of species partial molar internal energies. Length = m_kk. units are J/kmol. |
Reimplemented from ThermoPhase.
Reimplemented in PlasmaPhase.
Definition at line 95 of file IdealGasPhase.cpp.
|
overridevirtual |
Return an array of partial molar heat capacities for the species in the mixture.
Units: J/kmol/K
| cpbar | Output vector of species partial molar heat capacities at constant pressure. Length = m_kk. units are J/kmol/K. |
Reimplemented from ThermoPhase.
Definition at line 103 of file IdealGasPhase.cpp.
|
overridevirtual |
Return an array of partial molar volumes for the species in the mixture.
Units: m^3/kmol.
| vbar | Output vector of species partial molar volumes. Length = m_kk. units are m^3/kmol. |
Reimplemented from ThermoPhase.
Definition at line 109 of file IdealGasPhase.cpp.
|
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
| mu | Output vector of chemical potentials. Length: m_kk. |
Reimplemented from ThermoPhase.
Reimplemented in PlasmaPhase.
Definition at line 58 of file IdealGasPhase.cpp.
|
overridevirtual |
Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution.
| hrt | Output vector of nondimensional standard state enthalpies. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 119 of file IdealGasPhase.cpp.
|
overridevirtual |
Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution.
| sr | Output vector of nondimensional standard state entropies. Length: m_kk. |
Reimplemented from ThermoPhase.
Reimplemented in PlasmaPhase.
Definition at line 125 of file IdealGasPhase.cpp.
|
overridevirtual |
Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution.
| grt | Output vector of nondimensional standard state Gibbs free energies. Length: m_kk. |
Reimplemented from ThermoPhase.
Reimplemented in PlasmaPhase.
Definition at line 135 of file IdealGasPhase.cpp.
|
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
| gpure | Output vector of standard state Gibbs free energies. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 145 of file IdealGasPhase.cpp.
|
overridevirtual |
Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution.
| urt | output vector of nondimensional standard state internal energies of the species. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 155 of file IdealGasPhase.cpp.
|
overridevirtual |
Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution.
| cpr | Output vector of nondimensional standard state heat capacities. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 160 of file IdealGasPhase.cpp.
|
overridevirtual |
Get the molar volumes of the species standard states at the current T and P of the solution.
units = m^3 / kmol
| vol | Output vector containing the standard state volumes. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 166 of file IdealGasPhase.cpp.
|
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.
| hrt | Output vector containing the nondimensional reference state enthalpies. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 176 of file IdealGasPhase.cpp.
|
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.
| grt | Output vector containing the nondimensional reference state Gibbs Free energies. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 182 of file IdealGasPhase.cpp.
|
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.
| g | Output vector containing the reference state Gibbs Free energies. Length: m_kk. Units: J/kmol. |
Reimplemented from ThermoPhase.
Reimplemented in PlasmaPhase.
Definition at line 188 of file IdealGasPhase.cpp.
|
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.
| er | Output vector containing the nondimensional reference state entropies. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 194 of file IdealGasPhase.cpp.
|
overridevirtual |
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.
| urt | Output vector of nondimensional reference state internal energies of the species. Length: m_kk |
Reimplemented from ThermoPhase.
Definition at line 200 of file IdealGasPhase.cpp.
|
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.
| cprt | Output vector of nondimensional reference state heat capacities at constant pressure for the species. Length: m_kk |
Reimplemented from ThermoPhase.
Definition at line 208 of file IdealGasPhase.cpp.
|
overridevirtual |
Get the molar volumes of the species reference states at the current T and P_ref of the solution.
units = m^3 / kmol
| vol | Output vector containing the standard state volumes. Length: m_kk. |
Reimplemented from ThermoPhase.
Reimplemented in PlasmaPhase.
Definition at line 214 of file IdealGasPhase.cpp.
|
inline |
Returns a reference to the dimensionless reference state enthalpy vector.
This function is part of the layer that checks/recalculates the reference state thermo functions.
Definition at line 515 of file IdealGasPhase.h.
|
inline |
Returns a reference to the dimensionless reference state Gibbs free energy vector.
This function is part of the layer that checks/recalculates the reference state thermo functions.
Definition at line 525 of file IdealGasPhase.h.
|
inline |
Returns a reference to the dimensionless reference state Entropy vector.
This function is part of the layer that checks/recalculates the reference state thermo functions.
Definition at line 535 of file IdealGasPhase.h.
|
inline |
Returns a reference to the dimensionless reference state Heat Capacity vector.
This function is part of the layer that checks/recalculates the reference state thermo functions.
Definition at line 545 of file IdealGasPhase.h.
|
overridevirtual |
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.
Reimplemented from Phase.
Reimplemented in PlasmaPhase.
Definition at line 222 of file IdealGasPhase.cpp.
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overridevirtual |
This method is used by the ChemEquil equilibrium solver.
It sets the state such that the chemical potentials satisfy
\[ \frac{\mu_k}{\hat R T} = \sum_m A_{k,m} \left(\frac{\lambda_m} {\hat R T}\right) \]
where \( \lambda_m \) is the element potential of element m. The temperature is unchanged. Any phase (ideal or not) that implements this method can be equilibrated by ChemEquil.
| mu_RT | Input vector of dimensionless chemical potentials The length is equal to nSpecies(). |
Reimplemented from ThermoPhase.
Definition at line 239 of file IdealGasPhase.cpp.
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protectedvirtual |
Update the species reference state thermodynamic functions.
This method is called each time a thermodynamic property is requested, to check whether the internal species properties within the object need to be updated. Currently, this updates the species thermo polynomial values for the current value of the temperature. A check is made to see if the temperature has changed since the last evaluation. This object does not contain any persistent data that depends on the concentration, that needs to be updated. The state object modifies its concentration dependent information at the time the setMoleFractions() (or equivalent) call is made.
Reimplemented in PlasmaPhase.
Definition at line 267 of file IdealGasPhase.cpp.
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protected |
Reference state pressure.
Value of the reference state pressure in Pascals. All species must have the same reference state pressure.
Definition at line 561 of file IdealGasPhase.h.
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mutableprotected |
Temporary storage for dimensionless reference state enthalpies.
Definition at line 564 of file IdealGasPhase.h.
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mutableprotected |
Temporary storage for dimensionless reference state heat capacities.
Definition at line 567 of file IdealGasPhase.h.
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mutableprotected |
Temporary storage for dimensionless reference state Gibbs energies.
Definition at line 570 of file IdealGasPhase.h.
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mutableprotected |
Temporary storage for dimensionless reference state entropies.
Definition at line 573 of file IdealGasPhase.h.
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mutableprotected |
Definition at line 575 of file IdealGasPhase.h.
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mutableprotected |
Temporary array containing internally calculated partial pressures.
Definition at line 578 of file IdealGasPhase.h.
1.9.7