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Cantera
3.1.0a1
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Cantera
3.1.0a1
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Base class for a phase with thermodynamic properties. More...
#include <ThermoPhase.h>
Base class for a phase with thermodynamic properties.
Class ThermoPhase is the base class for the family of classes that represent phases of matter of any type. It defines a common public interface, and implements a few methods. Most of the methods, however, are declared virtual and are meant to be overloaded in derived classes. The standard way used throughout Cantera to compute properties of phases of matter is through pointers of type ThermoPhase* that point to objects of subclasses of ThermoPhase.
Class ThermoPhase extends class Phase by adding methods to compute thermodynamic properties in addition to the ones that are used to define the state of a substance (temperature, density/pressure and composition). The distinction is that the methods declared in ThermoPhase require knowing the particular equation of state of the phase of interest, while those of class Phase do not, since they only involve data values stored within the object.
The calculation of thermodynamic functions within ThermoPhase is broken down roughly into two or more steps. First, the standard state properties of all of the species are calculated at the current temperature and at either the current pressure or at a reference pressure. If the calculation is carried out at a reference pressure instead of at the current pressure the calculation is called a "reference state properties" calculation, just to make the distinction (even though it may be considered to be a fixed-pressure standard-state calculation). The next step is to adjust the reference state calculation to the current pressure. The thermodynamic functions then are considered to be at the standard state of each species. Lastly the mixing contributions are added to arrive at the thermodynamic functions for the solution.
The ThermoPhase class provides interfaces to thermodynamic properties calculated for the reference state of each species, the standard state values for each species, the thermodynamic functions for solution values, both on a per mole of solution basis (such as ThermoPhase::enthalpy_mole()), on a per kg of solution basis, and on a partial molar basis for each species (such as ThermoPhase::getPartialMolarEnthalpies). At each level, functions for the enthalpy, entropy, Gibbs free energy, internal energy, and volume are provided. So, 5 levels (reference state, standard state, partial molar, per mole of solution, and per mass of solution) and 5 functions multiplied together makes 25 possible functions. That's why ThermoPhase is such a large class.
Typically, the way the ThermoPhase object works is that there are a set of functions that set the state of the phase via setting the internal independent variables. Then, there are another set of functions that query the thermodynamic functions evaluated at the current State of the phase. Internally, most of the intermediate work generally occurs at the point where the internal state of the system is set and not at the time when individual thermodynamic functions are queried (though the actual breakdown in work is dependent on the individual derived ThermoPhase object). Therefore, for efficiency, the user should lump together queries of thermodynamic functions after setting the state. Moreover, in setting the state, if the density is the independent variable, the following order should be used:
For classes which inherit from VPStandardStateTP, the above order may be used, or the following order may be used. It's not important.
See the list of methods that can be used to set the complete state of ThermoPhase objects.
The electrochemical potential of species k in a phase p, \( \zeta_k \), is related to the chemical potential as:
\[ \zeta_{k}(T,P) = \mu_{k}(T,P) + z_k \phi_p \]
where \( \nu_k \) is the charge of species k, and \( \phi_p \) is the electric potential of phase p.
The potential \( \phi_p \) is tracked and internally stored within the base ThermoPhase object. It constitutes a specification of the internal state of the phase; it's the third state variable, the first two being temperature and density (or, pressure, for incompressible equations of state). It may be set with the function, setElectricPotential(), and may be queried with the function electricPotential().
Note, the overall electrochemical potential of a phase may not be changed by the potential because many phases enforce charge neutrality:
\[ 0 = \sum_k z_k X_k \]
Whether charge neutrality is necessary for a phase is also specified within the ThermoPhase object, by the function call chargeNeutralityNecessary(). Note, that it is not necessary for the ideal gas phase, currently. However, it is necessary for liquid phases such as DebyeHuckel and HMWSoln for the proper specification of the chemical potentials.
This equation, when applied to the \( \zeta_k \) equation described above, results in a zero net change in the effective Gibbs free energy of the phase. However, specific charged species in the phase may increase or decrease their electrochemical potentials, which will have an effect on interfacial reactions involving charged species, when there is a potential drop between phases. This effect is used within the InterfaceKinetics and EdgeKinetics classes.
The activity \( a_k \) and activity coefficient \( \gamma_k \) of a species in solution is related to the chemical potential by
\[ \mu_k = \mu_k^0(T,P) + \hat R T \ln a_k = \mu_k^0(T,P) + \hat R T \ln x_k \gamma_k \]
The quantity \( \mu_k^0(T,P) \) is the standard chemical potential at unit activity, which depends on the temperature and pressure, but not on the composition. The activity is dimensionless. Within liquid electrolytes it's common to use a molality convention, where solute species employ the molality-based activity coefficients:
\[ \mu_k = \mu_k^\triangle(T,P) + R T \ln a_k^{\triangle} = \mu_k^\triangle(T,P) + R T \ln \frac{\gamma_k^{\triangle} m_k}{m^\triangle} \]
And the solvent employs the convention
\[ \mu_o = \mu^o_o(T,P) + RT \ln a_o \]
where \( a_o \) is often redefined in terms of the osmotic coefficient \( \phi \):
\[ \phi = \frac{- \ln a_o}{\tilde{M}_o \sum_{i \ne o} m_i} \]
ThermoPhase classes which employ the molality based convention are all derived from the MolalityVPSSTP class. See the class description for further information on its capabilities.
The activity convention used by a ThermoPhase object may be queried via the activityConvention() function. A zero means molar based, while a one means molality based.
The function getActivities() returns a vector of activities. Whether these are molar-based or molality-based depends on the value of activityConvention().
The function getActivityCoefficients() always returns molar-based activity coefficients regardless of the activity convention used. The function MolalityVPSSTP::getMolalityActivityCoefficients() returns molality based activity coefficients for those ThermoPhase objects derived from the MolalityVPSSTP class. The function MolalityVPSSTP::osmoticCoefficient() returns the osmotic coefficient.
Cantera can handle both thermodynamics and kinetics mechanisms. Reversible kinetics mechanisms within Cantera must be compatible with thermodynamics in the sense that at equilibrium, or at infinite times, the concentrations of species must conform to thermodynamics. This means that for every valid reversible kinetics reaction in a mechanism, it must be reducible to an expression involving the ratio of the product activity to the reactant activities being equal to the exponential of the dimensionless standard state gibbs free energies of reaction. Irreversible kinetics reactions do not have this requirement; however, their usage can yield unexpected and inconsistent results in many situations.
The actual units used in a kinetics expression depend on the context or the relative field of study. For example, in gas phase kinetics, species in kinetics expressions are expressed in terms of concentrations, for example, gmol cm-3. In solid phase studies, however, kinetics is usually expressed in terms of unitless activities, which most often equate to solid phase mole fractions. In order to accommodate variability here, Cantera has come up with the idea of activity concentrations, \( C^a_k \). Activity concentrations are the expressions used directly in kinetics expressions. These activity (or generalized) concentrations are used by kinetics manager classes to compute the forward and reverse rates of elementary reactions. Note that they may or may not have units of concentration — they might be partial pressures, mole fractions, or surface coverages, The activity concentrations for species k, \( C^a_k \), are related to the activity for species k, \( a_k \), via the expression:
\[ a_k = C^a_k / C^0_k \]
\( C^0_k \) are called standard concentrations. They serve as multiplicative factors between the activities and the generalized concentrations. Standard concentrations may be different for each species. They may depend on both the temperature and the pressure. However, they may not depend on the composition of the phase. For example, for the IdealGasPhase object the standard concentration is defined as
\[ C^0_k = \frac{P}{RT} \]
while in many solid phase kinetics problems,
\[ C^0_k = 1.0 \]
is employed making the units for activity concentrations in solids unitless.
ThermoPhase member functions dealing with this concept include getActivityConcentrations(), which provides a vector of the current activity concentrations. The function standardConcentration() returns the standard concentration of the kth species. The function logStandardConc(), returns the natural log of the kth standard concentration. The function standardConcentrationUnits() returns the units of the standard concentration.
The kinetics manager requires the calculation of \( K_c \) for the calculation of the reverse rate constant.
Definition at line 389 of file ThermoPhase.h.
Public Member Functions | |
| ThermoPhase ()=default | |
| Constructor. More... | |
| double | RT () const |
| Return the Gas Constant multiplied by the current temperature. More... | |
| double | equivalenceRatio () const |
| Compute the equivalence ratio for the current mixture from available oxygen and required oxygen. More... | |
Information Methods | |
| string | type () const override |
| String indicating the thermodynamic model implemented. More... | |
| virtual bool | isIdeal () const |
| Boolean indicating whether phase is ideal. More... | |
| virtual string | phaseOfMatter () const |
| String indicating the mechanical phase of the matter in this Phase. More... | |
| virtual double | refPressure () const |
| Returns the reference pressure in Pa. More... | |
| virtual double | minTemp (size_t k=npos) const |
| Minimum temperature for which the thermodynamic data for the species or phase are valid. More... | |
| double | Hf298SS (const size_t k) const |
| Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More... | |
| 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) More... | |
| virtual void | resetHf298 (const size_t k=npos) |
| Restore the original heat of formation of one or more species. More... | |
| virtual double | maxTemp (size_t k=npos) const |
| Maximum temperature for which the thermodynamic data for the species are valid. More... | |
| bool | chargeNeutralityNecessary () const |
| Returns the chargeNeutralityNecessity boolean. More... | |
Molar Thermodynamic Properties of the Solution | |
| virtual double | enthalpy_mole () const |
| Molar enthalpy. Units: J/kmol. More... | |
| virtual double | intEnergy_mole () const |
| Molar internal energy. Units: J/kmol. More... | |
| virtual double | entropy_mole () const |
| Molar entropy. Units: J/kmol/K. More... | |
| virtual double | gibbs_mole () const |
| Molar Gibbs function. Units: J/kmol. More... | |
| virtual double | cp_mole () const |
| Molar heat capacity at constant pressure. Units: J/kmol/K. More... | |
| virtual double | cv_mole () const |
| Molar heat capacity at constant volume. Units: J/kmol/K. More... | |
Mechanical Properties | |
| virtual double | isothermalCompressibility () const |
| Returns the isothermal compressibility. Units: 1/Pa. More... | |
| virtual double | thermalExpansionCoeff () const |
| Return the volumetric thermal expansion coefficient. Units: 1/K. More... | |
| virtual double | soundSpeed () const |
| Return the speed of sound. Units: m/s. More... | |
Electric Potential | |
The phase may be at some non-zero electrical potential. These methods set or get the value of the electric potential. | |
| void | setElectricPotential (double v) |
| Set the electric potential of this phase (V). More... | |
| double | electricPotential () const |
| Returns the electric potential of this phase (V). More... | |
Activities, Standard States, and Activity Concentrations | |
The activity \( a_k \) of a species in solution is related to the chemical potential by \[ \mu_k = \mu_k^0(T,P) + \hat R T \ln a_k. \] The quantity \( \mu_k^0(T,P) \) is the standard chemical potential at unit activity, which depends on temperature and pressure, but not on composition. The activity is dimensionless. | |
| 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. More... | |
| 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. More... | |
| virtual Units | standardConcentrationUnits () const |
| Returns the units of the "standard concentration" for this phase. More... | |
| virtual void | getActivityConcentrations (double *c) const |
| This method returns an array of generalized concentrations. More... | |
| virtual double | standardConcentration (size_t k=0) const |
| Return the standard concentration for the kth species. More... | |
| virtual double | logStandardConc (size_t k=0) const |
| Natural logarithm of the standard concentration of the kth species. More... | |
| virtual void | getActivities (double *a) const |
| Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration. More... | |
| 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. More... | |
| 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. More... | |
Partial Molar Properties of the Solution | |
| virtual void | getChemPotentials (double *mu) const |
| Get the species chemical potentials. Units: J/kmol. More... | |
| void | getElectrochemPotentials (double *mu) const |
| Get the species electrochemical potentials. More... | |
| virtual void | getPartialMolarEnthalpies (double *hbar) const |
| Returns an array of partial molar enthalpies for the species in the mixture. More... | |
| virtual void | getPartialMolarEntropies (double *sbar) const |
| Returns an array of partial molar entropies of the species in the solution. More... | |
| virtual void | getPartialMolarIntEnergies (double *ubar) const |
| Return an array of partial molar internal energies for the species in the mixture. More... | |
| virtual void | getPartialMolarCp (double *cpbar) const |
| Return an array of partial molar heat capacities for the species in the mixture. More... | |
| virtual void | getPartialMolarVolumes (double *vbar) const |
| Return an array of partial molar volumes for the species in the mixture. More... | |
Properties of the Standard State of the Species in the Solution | |
| virtual void | getStandardChemPotentials (double *mu) const |
| 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. More... | |
| virtual void | getEnthalpy_RT (double *hrt) const |
| Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution. More... | |
| virtual void | getEntropy_R (double *sr) const |
| Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution. More... | |
| virtual void | getGibbs_RT (double *grt) const |
| Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution. More... | |
| virtual void | getPureGibbs (double *gpure) const |
| Get the Gibbs functions for the standard state of the species at the current T and P of the solution. More... | |
| virtual void | getIntEnergy_RT (double *urt) const |
| Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution. More... | |
| virtual void | getCp_R (double *cpr) const |
| Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution. More... | |
| virtual void | getStandardVolumes (double *vol) const |
| Get the molar volumes of the species standard states at the current T and P of the solution. More... | |
Thermodynamic Values for the Species Reference States | |
| virtual void | getEnthalpy_RT_ref (double *hrt) const |
| Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species. More... | |
| virtual void | getGibbs_RT_ref (double *grt) const |
| 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. More... | |
| virtual void | getGibbs_ref (double *g) const |
| Returns the vector of the Gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species. More... | |
| virtual void | getEntropy_R_ref (double *er) const |
| Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species. More... | |
| 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. More... | |
| virtual void | getCp_R_ref (double *cprt) const |
| 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. More... | |
| virtual void | getStandardVolumes_ref (double *vol) const |
| Get the molar volumes of the species reference states at the current T and P_ref of the solution. More... | |
Specific Properties | |
| double | enthalpy_mass () const |
| Specific enthalpy. Units: J/kg. More... | |
| double | intEnergy_mass () const |
| Specific internal energy. Units: J/kg. More... | |
| double | entropy_mass () const |
| Specific entropy. Units: J/kg/K. More... | |
| double | gibbs_mass () const |
| Specific Gibbs function. Units: J/kg. More... | |
| double | cp_mass () const |
| Specific heat at constant pressure. Units: J/kg/K. More... | |
| double | cv_mass () const |
| Specific heat at constant volume. Units: J/kg/K. More... | |
Setting the State | |
| virtual void | setState_TPX (double t, double p, const double *x) |
| Set the temperature (K), pressure (Pa), and mole fractions. More... | |
| virtual void | setState_TPX (double t, double p, const Composition &x) |
| Set the temperature (K), pressure (Pa), and mole fractions. More... | |
| virtual void | setState_TPX (double t, double p, const string &x) |
| Set the temperature (K), pressure (Pa), and mole fractions. More... | |
| 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. More... | |
| 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. More... | |
| 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. More... | |
| virtual void | setState_TP (double t, double p) |
| Set the temperature (K) and pressure (Pa) More... | |
| 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. More... | |
| 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). More... | |
| virtual void | setState_SP (double s, double p, double tol=1e-9) |
| Set the specific entropy (J/kg/K) and pressure (Pa). More... | |
| 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). More... | |
| virtual void | setState_ST (double s, double t, double tol=1e-9) |
| Set the specific entropy (J/kg/K) and temperature (K). More... | |
| virtual void | setState_TV (double t, double v, double tol=1e-9) |
| Set the temperature (K) and specific volume (m^3/kg). More... | |
| virtual void | setState_PV (double p, double v, double tol=1e-9) |
| Set the pressure (Pa) and specific volume (m^3/kg). More... | |
| virtual void | setState_UP (double u, double p, double tol=1e-9) |
| Set the specific internal energy (J/kg) and pressure (Pa). More... | |
| 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) More... | |
| virtual void | setState_TH (double t, double h, double tol=1e-9) |
| Set the temperature (K) and the specific enthalpy (J/kg) More... | |
| 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) More... | |
| virtual void | setState_DP (double rho, double p) |
| Set the density (kg/m**3) and pressure (Pa) at constant composition. More... | |
| virtual void | setState (const AnyMap &state) |
| Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model. More... | |
Set Mixture Composition by Mixture Fraction | |
| 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) More... | |
| 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) More... | |
| 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) More... | |
Compute Mixture Fraction | |
| 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. More... | |
| 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. More... | |
| 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. More... | |
Set Mixture Composition by Equivalence Ratio | |
| void | setEquivalenceRatio (double phi, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) |
| Set the mixture composition according to the equivalence ratio. More... | |
| void | setEquivalenceRatio (double phi, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) |
| Set the mixture composition according to the equivalence ratio. More... | |
| void | setEquivalenceRatio (double phi, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) |
| Set the mixture composition according to the equivalence ratio. More... | |
Compute 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. More... | |
| 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. More... | |
| 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. More... | |
Compute Stoichiometric Air to Fuel Ratio | |
| 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. More... | |
| 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. More... | |
| 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. More... | |
Chemical Equilibrium | |
Chemical equilibrium. | |
| 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. More... | |
| virtual void | setToEquilState (const double *mu_RT) |
| This method is used by the ChemEquil equilibrium solver. More... | |
| virtual bool | compatibleWithMultiPhase () const |
| Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations. More... | |
Critical State Properties | |
These methods are only implemented by subclasses that implement liquid-vapor equations of state. | |
| virtual double | critTemperature () const |
| Critical temperature (K). More... | |
| virtual double | critPressure () const |
| Critical pressure (Pa). More... | |
| virtual double | critVolume () const |
| Critical volume (m3/kmol). More... | |
| virtual double | critCompressibility () const |
| Critical compressibility (unitless). More... | |
| virtual double | critDensity () const |
| Critical density (kg/m3). More... | |
Saturation Properties | |
These methods are only implemented by subclasses that implement full liquid-vapor equations of state. | |
| virtual double | satTemperature (double p) const |
| Return the saturation temperature given the pressure. More... | |
| virtual double | satPressure (double t) |
| Return the saturation pressure given the temperature. More... | |
| virtual double | vaporFraction () const |
| Return the fraction of vapor at the current conditions. More... | |
| virtual void | setState_Tsat (double t, double x) |
| Set the state to a saturated system at a particular temperature. More... | |
| virtual void | setState_Psat (double p, double x) |
| Set the state to a saturated system at a particular pressure. More... | |
| void | setState_TPQ (double T, double P, double Q) |
| Set the temperature, pressure, and vapor fraction (quality). More... | |
Initialization Methods - For Internal Use (ThermoPhase) | |
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(). | |
| bool | addSpecies (shared_ptr< Species > spec) override |
| Add a Species to this Phase. More... | |
| void | modifySpecies (size_t k, shared_ptr< Species > spec) override |
| Modify the thermodynamic data associated with a species. More... | |
| virtual MultiSpeciesThermo & | speciesThermo (int k=-1) |
| Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. More... | |
| virtual const MultiSpeciesThermo & | speciesThermo (int k=-1) const |
| void | initThermoFile (const string &inputFile, const string &id) |
| Initialize a ThermoPhase object using an input file. More... | |
| virtual void | initThermo () |
| Initialize the ThermoPhase object after all species have been set up. More... | |
| virtual void | setParameters (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap()) |
| Set equation of state parameters from an AnyMap phase description. More... | |
| 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. More... | |
| 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. More... | |
| const AnyMap & | input () const |
| Access input data associated with the phase description. More... | |
| AnyMap & | input () |
| void | invalidateCache () override |
| Invalidate any cached values which are normally updated only when a change in state is detected. More... | |
Derivatives of Thermodynamic Variables needed for Applications | |
Derivatives of the activity coefficients are needed to evaluate terms arising in multicomponent transport models for non-ideal systems. While Cantera does not currently implement such models, these derivatives are provided by a few phase models. | |
| 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. More... | |
| virtual void | getdlnActCoeffdlnX_diag (double *dlnActCoeffdlnX_diag) const |
| Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only. More... | |
| virtual void | getdlnActCoeffdlnN_diag (double *dlnActCoeffdlnN_diag) const |
| Get the array of log species mole number derivatives of the log activity coefficients. More... | |
| 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. More... | |
| virtual void | getdlnActCoeffdlnN_numderiv (const size_t ld, double *const dlnActCoeffdlnN) |
Printing | |
| virtual string | report (bool show_thermo=true, double threshold=-1e-14) const |
| returns a summary of the state of the phase as a string More... | |
 Public Member Functions inherited from Phase | |
| Phase ()=default | |
| Default constructor. More... | |
| Phase (const Phase &)=delete | |
| Phase & | operator= (const Phase &)=delete |
| virtual bool | isPure () const |
| Return whether phase represents a pure (single species) substance. More... | |
| virtual bool | hasPhaseTransition () const |
| Return whether phase represents a substance with phase transitions. More... | |
| virtual bool | isCompressible () const |
| Return whether phase represents a compressible substance. More... | |
| virtual map< string, size_t > | nativeState () const |
| Return a map of properties defining the native state of a substance. More... | |
| string | nativeMode () const |
| Return string acronym representing the native state of a Phase. More... | |
| virtual vector< string > | fullStates () const |
| Return a vector containing full states defining a phase. More... | |
| virtual vector< string > | partialStates () const |
| Return a vector of settable partial property sets within a phase. More... | |
| virtual size_t | stateSize () const |
| Return size of vector defining internal state of the phase. More... | |
| void | saveState (vector< double > &state) const |
| Save the current internal state of the phase. More... | |
| virtual void | saveState (size_t lenstate, double *state) const |
| Write to array 'state' the current internal state. More... | |
| void | restoreState (const vector< double > &state) |
| Restore a state saved on a previous call to saveState. More... | |
| virtual void | restoreState (size_t lenstate, const double *state) |
| Restore the state of the phase from a previously saved state vector. More... | |
| double | molecularWeight (size_t k) const |
Molecular weight of species k. More... | |
| void | getMolecularWeights (double *weights) const |
| Copy the vector of molecular weights into array weights. More... | |
| const vector< double > & | molecularWeights () const |
| Return a const reference to the internal vector of molecular weights. More... | |
| const vector< double > & | inverseMolecularWeights () const |
| Return a const reference to the internal vector of molecular weights. More... | |
| void | getCharges (double *charges) const |
| Copy the vector of species charges into array charges. More... | |
| virtual void | setMolesNoTruncate (const double *const N) |
| Set the state of the object with moles in [kmol]. More... | |
| double | elementalMassFraction (const size_t m) const |
| Elemental mass fraction of element m. More... | |
| double | elementalMoleFraction (const size_t m) const |
| Elemental mole fraction of element m. More... | |
| 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. More... | |
| double | chargeDensity () const |
| Charge density [C/m^3]. More... | |
| size_t | nDim () const |
| Returns the number of spatial dimensions (1, 2, or 3) More... | |
| void | setNDim (size_t ndim) |
| Set the number of spatial dimensions (1, 2, or 3). More... | |
| virtual bool | ready () const |
| Returns a bool indicating whether the object is ready for use. More... | |
| int | stateMFNumber () const |
| Return the State Mole Fraction Number. More... | |
| bool | caseSensitiveSpecies () const |
Returns true if case sensitive species names are enforced. More... | |
| void | setCaseSensitiveSpecies (bool cflag=true) |
| Set flag that determines whether case sensitive species are enforced in look-up operations, for example speciesIndex. More... | |
| 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. More... | |
| void | massFractionsToMoleFractions (const double *Y, double *X) const |
| Converts a mixture composition from mole fractions to mass fractions. More... | |
| void | moleFractionsToMassFractions (const double *X, double *Y) const |
| Converts a mixture composition from mass fractions to mole fractions. More... | |
| string | name () const |
| Return the name of the phase. More... | |
| void | setName (const string &nm) |
| Sets the string name for the phase. More... | |
| string | elementName (size_t m) const |
| Name of the element with index m. More... | |
| size_t | elementIndex (const string &name) const |
| Return the index of element named 'name'. More... | |
| const vector< string > & | elementNames () const |
| Return a read-only reference to the vector of element names. More... | |
| double | atomicWeight (size_t m) const |
| Atomic weight of element m. More... | |
| double | entropyElement298 (size_t m) const |
| Entropy of the element in its standard state at 298 K and 1 bar. More... | |
| int | atomicNumber (size_t m) const |
| Atomic number of element m. More... | |
| int | elementType (size_t m) const |
| Return the element constraint type Possible types include: More... | |
| int | changeElementType (int m, int elem_type) |
| Change the element type of the mth constraint Reassigns an element type. More... | |
| const vector< double > & | atomicWeights () const |
| Return a read-only reference to the vector of atomic weights. More... | |
| size_t | nElements () const |
| Number of elements. More... | |
| void | checkElementIndex (size_t m) const |
| Check that the specified element index is in range. More... | |
| void | checkElementArraySize (size_t mm) const |
| Check that an array size is at least nElements(). More... | |
| double | nAtoms (size_t k, size_t m) const |
Number of atoms of element m in species k. More... | |
| size_t | speciesIndex (const string &name) const |
| Returns the index of a species named 'name' within the Phase object. More... | |
| string | speciesName (size_t k) const |
| Name of the species with index k. More... | |
| const vector< string > & | speciesNames () const |
| Return a const reference to the vector of species names. More... | |
| size_t | nSpecies () const |
| Returns the number of species in the phase. More... | |
| void | checkSpeciesIndex (size_t k) const |
| Check that the specified species index is in range. More... | |
| void | checkSpeciesArraySize (size_t kk) const |
| Check that an array size is at least nSpecies(). More... | |
| void | setMoleFractionsByName (const Composition &xMap) |
| Set the species mole fractions by name. More... | |
| void | setMoleFractionsByName (const string &x) |
| Set the mole fractions of a group of species by name. More... | |
| void | setMassFractionsByName (const Composition &yMap) |
| Set the species mass fractions by name. More... | |
| void | setMassFractionsByName (const string &x) |
| Set the species mass fractions by name. More... | |
| void | setState_TD (double t, double rho) |
| Set the internally stored temperature (K) and density (kg/m^3) More... | |
| Composition | getMoleFractionsByName (double threshold=0.0) const |
| Get the mole fractions by name. More... | |
| double | moleFraction (size_t k) const |
| Return the mole fraction of a single species. More... | |
| double | moleFraction (const string &name) const |
| Return the mole fraction of a single species. More... | |
| Composition | getMassFractionsByName (double threshold=0.0) const |
| Get the mass fractions by name. More... | |
| double | massFraction (size_t k) const |
| Return the mass fraction of a single species. More... | |
| double | massFraction (const string &name) const |
| Return the mass fraction of a single species. More... | |
| void | getMoleFractions (double *const x) const |
| Get the species mole fraction vector. More... | |
| virtual void | setMoleFractions (const double *const x) |
| Set the mole fractions to the specified values. More... | |
| virtual void | setMoleFractions_NoNorm (const double *const x) |
| Set the mole fractions to the specified values without normalizing. More... | |
| void | getMassFractions (double *const y) const |
| Get the species mass fractions. More... | |
| const double * | massFractions () const |
| Return a const pointer to the mass fraction array. More... | |
| virtual void | setMassFractions (const double *const y) |
| Set the mass fractions to the specified values and normalize them. More... | |
| virtual void | setMassFractions_NoNorm (const double *const y) |
| Set the mass fractions to the specified values without normalizing. More... | |
| virtual void | getConcentrations (double *const c) const |
| Get the species concentrations (kmol/m^3). More... | |
| virtual double | concentration (const size_t k) const |
| Concentration of species k. More... | |
| virtual void | setConcentrations (const double *const conc) |
| Set the concentrations to the specified values within the phase. More... | |
| virtual void | setConcentrationsNoNorm (const double *const conc) |
| Set the concentrations without ignoring negative concentrations. More... | |
| double | temperature () const |
| Temperature (K). More... | |
| virtual double | electronTemperature () const |
| Electron Temperature (K) More... | |
| virtual double | pressure () const |
| Return the thermodynamic pressure (Pa). More... | |
| virtual double | density () const |
| Density (kg/m^3). More... | |
| virtual double | molarDensity () const |
| Molar density (kmol/m^3). More... | |
| virtual double | molarVolume () const |
| Molar volume (m^3/kmol). More... | |
| virtual void | setDensity (const double density_) |
| Set the internally stored density (kg/m^3) of the phase. More... | |
| virtual void | setPressure (double p) |
| Set the internally stored pressure (Pa) at constant temperature and composition. More... | |
| virtual void | setTemperature (double temp) |
| Set the internally stored temperature of the phase (K). More... | |
| virtual void | setElectronTemperature (double etemp) |
| Set the internally stored electron temperature of the phase (K). More... | |
| double | mean_X (const double *const Q) const |
| Evaluate the mole-fraction-weighted mean of an array Q. More... | |
| double | mean_X (const vector< double > &Q) const |
| Evaluate the mole-fraction-weighted mean of an array Q. More... | |
| double | meanMolecularWeight () const |
| The mean molecular weight. Units: (kg/kmol) More... | |
| double | sum_xlogx () const |
| Evaluate \( \sum_k X_k \ln X_k \). More... | |
| 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. More... | |
| void | addSpeciesAlias (const string &name, const string &alias) |
| Add a species alias (that is, a user-defined alternative species name). More... | |
| virtual vector< string > | findIsomers (const Composition &compMap) const |
| Return a vector with isomers names matching a given composition map. More... | |
| virtual vector< string > | findIsomers (const string &comp) const |
| Return a vector with isomers names matching a given composition string. More... | |
| shared_ptr< Species > | species (const string &name) const |
| Return the Species object for the named species. More... | |
| shared_ptr< Species > | species (size_t k) const |
| Return the Species object for species whose index is k. More... | |
| void | ignoreUndefinedElements () |
| Set behavior when adding a species containing undefined elements to just skip the species. More... | |
| void | addUndefinedElements () |
| Set behavior when adding a species containing undefined elements to add those elements to the phase. More... | |
| void | throwUndefinedElements () |
| Set the behavior when adding a species containing undefined elements to throw an exception. More... | |
Protected Member Functions | |
| 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. More... | |
| Protected Member Functions inherited from Phase | |
| void | assertCompressible (const string &setter) const |
| Ensure that phase is compressible. More... | |
| void | assignDensity (const double density_) |
| Set the internally stored constant density (kg/m^3) of the phase. More... | |
| void | setMolecularWeight (const int k, const double mw) |
| Set the molecular weight of a single species to a given value. More... | |
| virtual void | compositionChanged () |
| Apply changes to the state which are needed after the composition changes. More... | |
Protected Attributes | |
| MultiSpeciesThermo | m_spthermo |
| Pointer to the calculation manager for species reference-state thermodynamic properties. More... | |
| AnyMap | m_input |
| Data supplied via setParameters. More... | |
| double | m_phi = 0.0 |
| Stored value of the electric potential for this phase. Units are Volts. More... | |
| bool | m_chargeNeutralityNecessary = false |
| Boolean indicating whether a charge neutrality condition is a necessity. More... | |
| int | m_ssConvention = cSS_CONVENTION_TEMPERATURE |
| Contains the standard state convention. More... | |
| double | m_tlast = 0.0 |
| last value of the temperature processed by reference state More... | |
| Protected Attributes inherited from Phase | |
| ValueCache | m_cache |
| Cached for saved calculations within each ThermoPhase. More... | |
| size_t | m_kk = 0 |
| Number of species in the phase. More... | |
| size_t | m_ndim = 3 |
| Dimensionality of the phase. More... | |
| vector< double > | m_speciesComp |
| Atomic composition of the species. More... | |
| vector< double > | m_speciesCharge |
| Vector of species charges. length m_kk. More... | |
| map< string, shared_ptr< Species > > | m_species |
| UndefElement::behavior | m_undefinedElementBehavior = UndefElement::add |
| Flag determining behavior when adding species with an undefined element. More... | |
| bool | m_caseSensitiveSpecies = false |
| Flag determining whether case sensitive species names are enforced. More... | |
Private Member Functions | |
| void | setState_HPorUV (double h, double p, double tol=1e-9, bool doUV=false) |
| Carry out work in HP and UV calculations. More... | |
| void | setState_SPorSV (double s, double p, double tol=1e-9, bool doSV=false) |
| Carry out work in SP and SV calculations. More... | |
| void | setState_conditional_TP (double t, double p, bool set_p) |
| Helper function used by setState_HPorUV and setState_SPorSV. More... | |
| double | o2Required (const double *y) const |
| Helper function for computing the amount of oxygen required for complete oxidation. More... | |
| double | o2Present (const double *y) const |
| Helper function for computing the amount of oxygen available in the current mixture. More... | |
|
default |
Constructor.
Note that ThermoPhase is meant to be used as a base class, so this constructor should not be called explicitly.
|
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 WaterSSTP.
Definition at line 399 of file ThermoPhase.h.
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inlinevirtual |
Boolean indicating whether phase is ideal.
Reimplemented in IdealSolnGasVPSS, IdealSolidSolnPhase, IdealMolalSoln, and IdealGasPhase.
Definition at line 404 of file ThermoPhase.h.
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inlinevirtual |
String indicating the mechanical phase of the matter in this Phase.
Options for the string are:
unspecifiedsupercriticalgasliquidsolidsolid-liquid-mixsolid-gas-mixliquid-gas-mixsolid-liquid-gas-mixunspecified is the default and should be used when the Phase does not distinguish between mechanical phases or does not have enough information to determine which mechanical phase(s) are present.
Reimplemented in WaterSSTP, PureFluidPhase, MolalityVPSSTP, LatticeSolidPhase, and IdealGasPhase.
Definition at line 428 of file ThermoPhase.h.
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inlinevirtual |
Returns the reference pressure in Pa.
This function is a wrapper that calls the species thermo refPressure function.
Reimplemented in LatticeSolidPhase.
Definition at line 436 of file ThermoPhase.h.
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inlinevirtual |
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.
| k | index of the species. Default is -1, which will return the max of the min value over all species. |
Reimplemented in VPStandardStateTP, PureFluidPhase, and LatticeSolidPhase.
Definition at line 451 of file ThermoPhase.h.
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inline |
Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)
The 298K Heat of Formation is defined as the enthalpy change to create the standard state of the species from its constituent elements in their standard states at 298 K and 1 bar.
| k | species index |
Definition at line 466 of file ThermoPhase.h.
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inlinevirtual |
Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1)
The 298K heat of formation is defined as the enthalpy change to create the standard state of the species from its constituent elements in their standard states at 298 K and 1 bar.
| k | Species k |
| Hf298New | Specify the new value of the Heat of Formation at 298K and 1 bar |
Reimplemented in LatticeSolidPhase.
Definition at line 481 of file ThermoPhase.h.
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virtual |
Restore the original heat of formation of one or more species.
Resets changes made by modifyOneHf298SS(). If the species index is not specified, the heats of formation for all species are restored.
Reimplemented in LatticeSolidPhase.
Definition at line 28 of file ThermoPhase.cpp.
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inlinevirtual |
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.
| k | index of the species. Default is -1, which will return the min of the max value over all species. |
Reimplemented in VPStandardStateTP, PureFluidPhase, and LatticeSolidPhase.
Definition at line 504 of file ThermoPhase.h.
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inline |
Returns the chargeNeutralityNecessity boolean.
Some phases must have zero net charge in order for their thermodynamics functions to be valid. If this is so, then the value returned from this function is true. If this is not the case, then this is false. Now, ideal gases have this parameter set to false, while solution with molality- based activity coefficients have this parameter set to true.
Definition at line 516 of file ThermoPhase.h.
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inlinevirtual |
Molar enthalpy. Units: J/kmol.
Reimplemented in SurfPhase, SingleSpeciesTP, RedlichKisterVPSSTP, PureFluidPhase, PlasmaPhase, MixtureFugacityTP, MetalPhase, MargulesVPSSTP, LatticeSolidPhase, LatticePhase, IdealSolnGasVPSS, IdealSolidSolnPhase, IdealMolalSoln, IdealGasPhase, HMWSoln, DebyeHuckel, and CoverageDependentSurfPhase.
Definition at line 525 of file ThermoPhase.h.
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inlinevirtual |
Molar internal energy. Units: J/kmol.
Reimplemented in SurfPhase, SingleSpeciesTP, PureFluidPhase, PlasmaPhase, MetalPhase, LatticeSolidPhase, and IdealMolalSoln.
Definition at line 530 of file ThermoPhase.h.
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inlinevirtual |
Molar entropy. Units: J/kmol/K.
Reimplemented in SurfPhase, SingleSpeciesTP, RedlichKisterVPSSTP, PureFluidPhase, PlasmaPhase, MixtureFugacityTP, MetalPhase, MargulesVPSSTP, LatticeSolidPhase, LatticePhase, IdealSolnGasVPSS, IdealSolidSolnPhase, IdealMolalSoln, IdealGasPhase, HMWSoln, DebyeHuckel, and CoverageDependentSurfPhase.
Definition at line 535 of file ThermoPhase.h.
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inlinevirtual |
Molar Gibbs function. Units: J/kmol.
Reimplemented in SingleSpeciesTP, PureFluidPhase, PlasmaPhase, MetalPhase, LatticeSolidPhase, IdealSolidSolnPhase, IdealMolalSoln, HMWSoln, and DebyeHuckel.
Definition at line 540 of file ThermoPhase.h.
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inlinevirtual |
Molar heat capacity at constant pressure. Units: J/kmol/K.
Reimplemented in SurfPhase, SingleSpeciesTP, RedlichKwongMFTP, RedlichKisterVPSSTP, PureFluidPhase, PlasmaPhase, PengRobinson, MetalPhase, MargulesVPSSTP, LatticeSolidPhase, LatticePhase, IdealSolnGasVPSS, IdealSolidSolnPhase, IdealMolalSoln, IdealGasPhase, HMWSoln, DebyeHuckel, and CoverageDependentSurfPhase.
Definition at line 545 of file ThermoPhase.h.
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inlinevirtual |
Molar heat capacity at constant volume. Units: J/kmol/K.
Reimplemented in WaterSSTP, SurfPhase, SingleSpeciesTP, RedlichKwongMFTP, RedlichKisterVPSSTP, PureFluidPhase, PengRobinson, MetalPhase, MargulesVPSSTP, LatticeSolidPhase, LatticePhase, IdealSolnGasVPSS, IdealSolidSolnPhase, IdealGasPhase, and HMWSoln.
Definition at line 550 of file ThermoPhase.h.
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inlinevirtual |
Returns the isothermal compressibility. Units: 1/Pa.
The isothermal compressibility is defined as
\[ \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T \]
or
\[ \kappa_T = \frac{1}{\rho}\left(\frac{\partial \rho}{\partial P}\right)_T \]
Reimplemented in WaterSSTP, StoichSubstance, RedlichKwongMFTP, PureFluidPhase, PengRobinson, IdealMolalSoln, and IdealGasPhase.
Definition at line 569 of file ThermoPhase.h.
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inlinevirtual |
Return the volumetric thermal expansion coefficient. Units: 1/K.
The thermal expansion coefficient is defined as
\[ \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P \]
Reimplemented in WaterSSTP, StoichSubstance, RedlichKwongMFTP, PureFluidPhase, PengRobinson, IdealMolalSoln, and IdealGasPhase.
Definition at line 580 of file ThermoPhase.h.
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inlinevirtual |
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 in RedlichKwongMFTP, PengRobinson, and IdealGasPhase.
Definition at line 591 of file ThermoPhase.h.
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inline |
Set the electric potential of this phase (V).
This is used by classes InterfaceKinetics and EdgeKinetics to compute the rates of charge-transfer reactions, and in computing the electrochemical potentials of the species.
Each phase may have its own electric potential.
| v | Input value of the electric potential in Volts |
Definition at line 612 of file ThermoPhase.h.
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inline |
Returns the electric potential of this phase (V).
Units are Volts (which are Joules/coulomb)
Definition at line 621 of file ThermoPhase.h.
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virtual |
This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions.
Currently, there are two activity conventions:
Reimplemented in MolalityVPSSTP.
Definition at line 39 of file ThermoPhase.cpp.
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virtual |
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:
Reimplemented in VPStandardStateTP, MixtureFugacityTP, and LatticeSolidPhase.
Definition at line 44 of file ThermoPhase.cpp.
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virtual |
Returns the units of the "standard concentration" for this phase.
These are the units of the values returned by the functions getActivityConcentrations() and standardConcentration(), which can vary between different ThermoPhase-derived classes, or change within a single class depending on input options. See the documentation for standardConcentration() for the derived class for specific details.
Reimplemented in StoichSubstance, PureFluidPhase, MetalPhase, LatticeSolidPhase, LatticePhase, IdealSolnGasVPSS, IdealSolidSolnPhase, IdealMolalSoln, and GibbsExcessVPSSTP.
Definition at line 49 of file ThermoPhase.cpp.
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inlinevirtual |
This method returns an array of generalized concentrations.
\( C^a_k \) are defined such that \( a_k = C^a_k / C^0_k, \) where \( C^0_k \) 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. Note that they may or may not have units of concentration — they might be partial pressures, mole fractions, or surface coverages, for example.
| c | Output array of generalized concentrations. The units depend upon the implementation of the reaction rate expressions within the phase. |
Reimplemented in SurfPhase, StoichSubstance, PureFluidPhase, MolalityVPSSTP, MixtureFugacityTP, MetalPhase, LatticeSolidPhase, LatticePhase, IdealSolnGasVPSS, IdealSolidSolnPhase, IdealMolalSoln, IdealGasPhase, HMWSoln, GibbsExcessVPSSTP, and DebyeHuckel.
Definition at line 697 of file ThermoPhase.h.
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inlinevirtual |
Return the standard concentration for the kth species.
The standard concentration \( C^0_k \) used to normalize the activity (that is, generalized) concentration. In many cases, this quantity will be the same for all species in a phase - for example, for an ideal gas \( C^0_k = P/\hat R T \). For this reason, this method returns a single value, instead of an array. However, for phases in which the standard concentration is species-specific (such as surface species of different sizes), this method may be called with an optional parameter indicating the species.
| k | Optional parameter indicating the species. The default is to assume this refers to species 0. |
Reimplemented in SurfPhase, StoichSubstance, RedlichKwongMFTP, PureFluidPhase, PengRobinson, MolalityVPSSTP, MetalPhase, LatticeSolidPhase, LatticePhase, IdealSolnGasVPSS, IdealMolalSoln, IdealGasPhase, HMWSoln, GibbsExcessVPSSTP, DebyeHuckel, and IdealSolidSolnPhase.
Definition at line 718 of file ThermoPhase.h.
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virtual |
Natural logarithm of the standard concentration of the kth species.
| k | index of the species (defaults to zero) |
Reimplemented in SurfPhase, StoichSubstance, MetalPhase, LatticeSolidPhase, LatticePhase, and GibbsExcessVPSSTP.
Definition at line 55 of file ThermoPhase.cpp.
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virtual |
Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.
Note, for molality based formulations, this returns the molality based activities.
We resolve this function at this level by calling on the activityConcentration function. However, derived classes may want to override this default implementation.
| a | Output vector of activities. Length: m_kk. |
Reimplemented in MolalityVPSSTP, IdealMolalSoln, HMWSoln, GibbsExcessVPSSTP, DebyeHuckel, SingleSpeciesTP, and PureFluidPhase.
Definition at line 60 of file ThermoPhase.cpp.
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inlinevirtual |
Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration.
| ac | Output vector of activity coefficients. Length: m_kk. |
Reimplemented in SingleSpeciesTP, RedlichKwongMFTP, PengRobinson, MolalityVPSSTP, LatticeSolidPhase, LatticePhase, IdealSolnGasVPSS, IdealSolidSolnPhase, IdealGasPhase, and GibbsExcessVPSSTP.
Definition at line 747 of file ThermoPhase.h.
|
virtual |
Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration.
| lnac | Output vector of ln activity coefficients. Length: m_kk. |
Reimplemented in RedlichKisterVPSSTP, and MargulesVPSSTP.
Definition at line 68 of file ThermoPhase.cpp.
|
inlinevirtual |
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 in SurfPhase, SingleSpeciesTP, RedlichKwongMFTP, RedlichKisterVPSSTP, PureFluidPhase, PlasmaPhase, PengRobinson, MetalPhase, MargulesVPSSTP, LatticeSolidPhase, LatticePhase, IdealSolnGasVPSS, IdealSolidSolnPhase, IdealMolalSoln, IdealGasPhase, HMWSoln, DebyeHuckel, and CoverageDependentSurfPhase.
Definition at line 775 of file ThermoPhase.h.
| void getElectrochemPotentials | ( | double * | mu | ) | const |
Get the species electrochemical potentials.
These are partial molar quantities. This method adds a term \( F z_k \phi_p \) to each chemical potential. The electrochemical potential of species k in a phase p, \( \zeta_k \), is related to the chemical potential via the following equation,
\[ \zeta_{k}(T,P) = \mu_{k}(T,P) + F z_k \phi_p \]
| mu | Output vector of species electrochemical potentials. Length: m_kk. Units: J/kmol |
Definition at line 76 of file ThermoPhase.cpp.
|
inlinevirtual |
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 in SurfPhase, SingleSpeciesTP, RedlichKwongMFTP, RedlichKisterVPSSTP, PureFluidPhase, PlasmaPhase, PengRobinson, MargulesVPSSTP, LatticeSolidPhase, LatticePhase, IdealSolnGasVPSS, IdealSolidSolnPhase, IdealMolalSoln, IdealGasPhase, HMWSoln, DebyeHuckel, CoverageDependentSurfPhase, and MetalPhase.
Definition at line 801 of file ThermoPhase.h.
|
inlinevirtual |
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 in SurfPhase, SingleSpeciesTP, RedlichKwongMFTP, RedlichKisterVPSSTP, PureFluidPhase, PlasmaPhase, PengRobinson, MargulesVPSSTP, LatticeSolidPhase, LatticePhase, IdealSolnGasVPSS, IdealSolidSolnPhase, IdealMolalSoln, IdealGasPhase, HMWSoln, DebyeHuckel, and CoverageDependentSurfPhase.
Definition at line 811 of file ThermoPhase.h.
|
inlinevirtual |
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 in SingleSpeciesTP, RedlichKwongMFTP, PureFluidPhase, PlasmaPhase, PengRobinson, IdealSolnGasVPSS, IdealGasPhase, and IdealMolalSoln.
Definition at line 821 of file ThermoPhase.h.
|
inlinevirtual |
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 in SurfPhase, SingleSpeciesTP, RedlichKwongMFTP, RedlichKisterVPSSTP, PureFluidPhase, PengRobinson, MargulesVPSSTP, LatticeSolidPhase, LatticePhase, IdealSolnGasVPSS, IdealSolidSolnPhase, IdealMolalSoln, IdealGasPhase, HMWSoln, DebyeHuckel, and CoverageDependentSurfPhase.
Definition at line 832 of file ThermoPhase.h.
|
inlinevirtual |
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 in SurfPhase, SingleSpeciesTP, RedlichKwongMFTP, RedlichKisterVPSSTP, PureFluidPhase, PengRobinson, MargulesVPSSTP, LatticeSolidPhase, LatticePhase, IdealSolnGasVPSS, IdealSolidSolnPhase, IdealMolalSoln, IdealGasPhase, HMWSoln, GibbsExcessVPSSTP, DebyeHuckel, and BinarySolutionTabulatedThermo.
Definition at line 842 of file ThermoPhase.h.
|
inlinevirtual |
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 in PlasmaPhase, SurfPhase, StoichSubstance, MetalPhase, LatticeSolidPhase, IdealSolidSolnPhase, CoverageDependentSurfPhase, VPStandardStateTP, PureFluidPhase, MixtureFugacityTP, LatticePhase, IdealGasPhase, and WaterSSTP.
Definition at line 860 of file ThermoPhase.h.
|
inlinevirtual |
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 in WaterSSTP, VPStandardStateTP, SurfPhase, StoichSubstance, PureFluidPhase, MixtureFugacityTP, MetalPhase, LatticePhase, IdealSolidSolnPhase, IdealGasPhase, and CoverageDependentSurfPhase.
Definition at line 870 of file ThermoPhase.h.
|
inlinevirtual |
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 in WaterSSTP, VPStandardStateTP, SurfPhase, StoichSubstance, PureFluidPhase, PlasmaPhase, MixtureFugacityTP, MetalPhase, LatticePhase, IdealSolidSolnPhase, IdealGasPhase, and CoverageDependentSurfPhase.
Definition at line 880 of file ThermoPhase.h.
|
inlinevirtual |
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 in WaterSSTP, VPStandardStateTP, SurfPhase, StoichSubstance, PureFluidPhase, PlasmaPhase, MixtureFugacityTP, LatticePhase, IdealSolidSolnPhase, IdealGasPhase, and CoverageDependentSurfPhase.
Definition at line 890 of file ThermoPhase.h.
|
inlinevirtual |
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 in VPStandardStateTP, SingleSpeciesTP, MixtureFugacityTP, LatticePhase, IdealSolidSolnPhase, IdealGasPhase, SurfPhase, and CoverageDependentSurfPhase.
Definition at line 901 of file ThermoPhase.h.
|
inlinevirtual |
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 in WaterSSTP, VPStandardStateTP, StoichSubstance, MixtureFugacityTP, IdealSolidSolnPhase, and IdealGasPhase.
Definition at line 911 of file ThermoPhase.h.
|
inlinevirtual |
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 in WaterSSTP, VPStandardStateTP, SurfPhase, StoichSubstance, MixtureFugacityTP, LatticePhase, IdealSolidSolnPhase, IdealGasPhase, and CoverageDependentSurfPhase.
Definition at line 922 of file ThermoPhase.h.
|
inlinevirtual |
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 in VPStandardStateTP, SurfPhase, MixtureFugacityTP, LatticePhase, IdealSolidSolnPhase, IdealGasPhase, and SingleSpeciesTP.
Definition at line 934 of file ThermoPhase.h.
|
inlinevirtual |
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 in WaterSSTP, VPStandardStateTP, SurfPhase, SingleSpeciesTP, PureFluidPhase, MixtureFugacityTP, IdealSolidSolnPhase, IdealGasPhase, and CoverageDependentSurfPhase.
Definition at line 949 of file ThermoPhase.h.
|
inlinevirtual |
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 in WaterSSTP, VPStandardStateTP, SurfPhase, SingleSpeciesTP, PureFluidPhase, MixtureFugacityTP, LatticeSolidPhase, LatticePhase, IdealSolidSolnPhase, IdealGasPhase, and CoverageDependentSurfPhase.
Definition at line 960 of file ThermoPhase.h.
|
inlinevirtual |
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 in WaterSSTP, VPStandardStateTP, SingleSpeciesTP, PureFluidPhase, PlasmaPhase, MixtureFugacityTP, LatticeSolidPhase, LatticePhase, IdealSolidSolnPhase, and IdealGasPhase.
Definition at line 971 of file ThermoPhase.h.
|
inlinevirtual |
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 in CoverageDependentSurfPhase, WaterSSTP, VPStandardStateTP, SurfPhase, SingleSpeciesTP, PureFluidPhase, MixtureFugacityTP, IdealSolidSolnPhase, and IdealGasPhase.
Definition at line 982 of file ThermoPhase.h.
|
inlinevirtual |
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 in StoichSubstance, IdealSolidSolnPhase, and IdealGasPhase.
Definition at line 993 of file ThermoPhase.h.
|
inlinevirtual |
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 in WaterSSTP, VPStandardStateTP, SurfPhase, SingleSpeciesTP, MixtureFugacityTP, IdealSolidSolnPhase, IdealGasPhase, and CoverageDependentSurfPhase.
Definition at line 1005 of file ThermoPhase.h.
|
inlinevirtual |
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 in WaterSSTP, VPStandardStateTP, PlasmaPhase, MixtureFugacityTP, and IdealGasPhase.
Definition at line 1017 of file ThermoPhase.h.
|
inline |
Specific enthalpy. Units: J/kg.
Definition at line 1028 of file ThermoPhase.h.
|
inline |
Specific internal energy. Units: J/kg.
Definition at line 1033 of file ThermoPhase.h.
|
inline |
Specific entropy. Units: J/kg/K.
Definition at line 1038 of file ThermoPhase.h.
|
inline |
Specific Gibbs function. Units: J/kg.
Definition at line 1043 of file ThermoPhase.h.
|
inline |
Specific heat at constant pressure. Units: J/kg/K.
Definition at line 1048 of file ThermoPhase.h.
|
inline |
Specific heat at constant volume. Units: J/kg/K.
Definition at line 1053 of file ThermoPhase.h.
|
inline |
Return the Gas Constant multiplied by the current temperature.
The units are Joules kmol-1
Definition at line 1062 of file ThermoPhase.h.
|
virtual |
Set the temperature (K), pressure (Pa), and mole fractions.
Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.
| t | Temperature (K) |
| p | Pressure (Pa) |
| x | Vector of mole fractions. Length is equal to m_kk. |
Definition at line 85 of file ThermoPhase.cpp.
|
virtual |
Set the temperature (K), pressure (Pa), and mole fractions.
Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.
| t | Temperature (K) |
| p | Pressure (Pa) |
| x | Composition map of mole fractions. Species not in the composition map are assumed to have zero mole fraction |
Definition at line 91 of file ThermoPhase.cpp.
|
virtual |
Set the temperature (K), pressure (Pa), and mole fractions.
Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.
| t | Temperature (K) |
| p | Pressure (Pa) |
| x | String containing a composition map of the mole fractions. Species not in the composition map are assumed to have zero mole fraction |
Definition at line 97 of file ThermoPhase.cpp.
|
virtual |
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.
| t | Temperature (K) |
| p | Pressure (Pa) |
| y | Vector of mass fractions. Length is equal to m_kk. |
Definition at line 103 of file ThermoPhase.cpp.
|
virtual |
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.
| t | Temperature (K) |
| p | Pressure (Pa) |
| y | Composition map of mass fractions. Species not in the composition map are assumed to have zero mass fraction |
Definition at line 109 of file ThermoPhase.cpp.
|
virtual |
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.
| t | Temperature (K) |
| p | Pressure (Pa) |
| y | String containing a composition map of the mass fractions. Species not in the composition map are assumed to have zero mass fraction |
Definition at line 115 of file ThermoPhase.cpp.
|
virtual |
Set the temperature (K) and pressure (Pa)
Setting the pressure may involve the solution of a nonlinear equation.
| t | Temperature (K) |
| p | Pressure (Pa) |
Reimplemented in VPStandardStateTP.
Definition at line 121 of file ThermoPhase.cpp.
|
virtual |
Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.
| h | Specific enthalpy (J/kg) |
| p | Pressure (Pa) |
| tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated. |
Reimplemented in SingleSpeciesTP, and PureFluidPhase.
Definition at line 134 of file ThermoPhase.cpp.
|
virtual |
Set the specific internal energy (J/kg) and specific volume (m^3/kg).
This function fixes the internal state of the phase so that the specific internal energy and specific volume have the value of the input parameters.
| u | specific internal energy (J/kg) |
| v | specific volume (m^3/kg). |
| tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated. |
Reimplemented in SingleSpeciesTP, and PureFluidPhase.
Definition at line 139 of file ThermoPhase.cpp.
|
virtual |
Set the specific entropy (J/kg/K) and pressure (Pa).
This function fixes the internal state of the phase so that the specific entropy and the pressure have the value of the input parameters.
| s | specific entropy (J/kg/K) |
| p | specific pressure (Pa). |
| tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated. |
Reimplemented in SingleSpeciesTP, and PureFluidPhase.
Definition at line 453 of file ThermoPhase.cpp.
|
virtual |
Set the specific entropy (J/kg/K) and specific volume (m^3/kg).
This function fixes the internal state of the phase so that the specific entropy and specific volume have the value of the input parameters.
| s | specific entropy (J/kg/K) |
| v | specific volume (m^3/kg). |
| tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated. |
Reimplemented in SingleSpeciesTP, and PureFluidPhase.
Definition at line 458 of file ThermoPhase.cpp.
|
inlinevirtual |
Set the specific entropy (J/kg/K) and temperature (K).
This function fixes the internal state of the phase so that the specific entropy and temperature have the value of the input parameters. This base class function will throw an exception if not overridden.
| s | specific entropy (J/kg/K) |
| t | temperature (K) |
| tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated. |
Reimplemented in PureFluidPhase.
Definition at line 1221 of file ThermoPhase.h.
|
inlinevirtual |
Set the temperature (K) and specific volume (m^3/kg).
This function fixes the internal state of the phase so that the temperature and specific volume have the value of the input parameters. This base class function will throw an exception if not overridden.
| t | temperature (K) |
| v | specific volume (m^3/kg) |
| tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated. |
Reimplemented in PureFluidPhase.
Definition at line 1237 of file ThermoPhase.h.
|
inlinevirtual |
Set the pressure (Pa) and specific volume (m^3/kg).
This function fixes the internal state of the phase so that the pressure and specific volume have the value of the input parameters. This base class function will throw an exception if not overridden.
| p | pressure (Pa) |
| v | specific volume (m^3/kg) |
| tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated. |
Reimplemented in PureFluidPhase.
Definition at line 1253 of file ThermoPhase.h.
|
inlinevirtual |
Set the specific internal energy (J/kg) and pressure (Pa).
This function fixes the internal state of the phase so that the specific internal energy and pressure have the value of the input parameters. This base class function will throw an exception if not overridden.
| u | specific internal energy (J/kg) |
| p | pressure (Pa) |
| tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated. |
Reimplemented in PureFluidPhase.
Definition at line 1269 of file ThermoPhase.h.
|
inlinevirtual |
Set the specific volume (m^3/kg) and the specific enthalpy (J/kg)
This function fixes the internal state of the phase so that the specific volume and the specific enthalpy have the value of the input parameters. This base class function will throw an exception if not overridden.
| v | specific volume (m^3/kg) |
| h | specific enthalpy (J/kg) |
| tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated. |
Reimplemented in PureFluidPhase.
Definition at line 1285 of file ThermoPhase.h.
|
inlinevirtual |
Set the temperature (K) and the specific enthalpy (J/kg)
This function fixes the internal state of the phase so that the temperature and specific enthalpy have the value of the input parameters. This base class function will throw an exception if not overridden.
| t | temperature (K) |
| h | specific enthalpy (J/kg) |
| tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated. |
Reimplemented in PureFluidPhase.
Definition at line 1301 of file ThermoPhase.h.
|
inlinevirtual |
Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg)
This function fixes the internal state of the phase so that the temperature and pressure have the value of the input parameters. This base class function will throw an exception if not overridden.
| s | specific entropy (J/kg/K) |
| h | specific enthalpy (J/kg) |
| tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated. |
Reimplemented in PureFluidPhase.
Definition at line 1317 of file ThermoPhase.h.
|
inlinevirtual |
Set the density (kg/m**3) and pressure (Pa) at constant composition.
This method must be reimplemented in derived classes, where it may involve the solution of a nonlinear equation. Within Cantera, the independent variable is the density. Therefore, this function solves for the temperature that will yield the desired input pressure and density. The composition is held constant during this process.
This base class function will print an error, if not overridden.
| rho | Density (kg/m^3) |
| p | Pressure (Pa) |
Reimplemented in IdealGasPhase.
Definition at line 1335 of file ThermoPhase.h.
|
virtual |
Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model.
Accepted keys are:
X (mole fractions)Y (mass fractions)T or temperatureP or pressure [Pa]H or enthalpy [J/kg]U or internal-energy [J/kg]S or entropy [J/kg/K]V or specific-volume [m^3/kg]D or density [kg/m^3]Composition can be specified as either an AnyMap of species names to values or as a composition string. All other values can be given as floating point values in Cantera's default units, or as strings with the units specified, which will be converted using the Units class.
If no thermodynamic property pair is given, or only one of temperature or pressure is given, then 298.15 K and 101325 Pa will be used as necessary to fully set the state.
Reimplemented in SurfPhase, and MolalityVPSSTP.
Definition at line 145 of file ThermoPhase.cpp.
| 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)
Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by basis) and do not need to be normalized. Pressure and temperature are kept constant. Elements C, S, H and O are considered for the oxidation.
| mixFrac | mixture fraction (between 0 and 1) |
| fuelComp | composition of the fuel |
| oxComp | composition of the oxidizer |
| basis | either ThermoPhase::molar or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar) |
Definition at line 858 of file ThermoPhase.cpp.
| 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)
Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by basis) and do not need to be normalized. Pressure and temperature are kept constant. Elements C, S, H and O are considered for the oxidation.
| mixFrac | mixture fraction (between 0 and 1) |
| fuelComp | composition of the fuel |
| oxComp | composition of the oxidizer |
| basis | either ThermoPhase::molar or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar) |
Definition at line 849 of file ThermoPhase.cpp.
| 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)
Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by basis) and do not need to be normalized. Pressure and temperature are kept constant. Elements C, S, H and O are considered for the oxidation.
| mixFrac | mixture fraction (between 0 and 1) |
| fuelComp | composition of the fuel |
| oxComp | composition of the oxidizer |
| basis | either ThermoPhase::molar or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar) |
Definition at line 841 of file ThermoPhase.cpp.
| 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.
Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by basis) and do not need to be normalized. The mixture fraction \( Z \) can be computed from a single element
\[ Z_m = \frac{Z_{\mathrm{mass},m}-Z_{\mathrm{mass},m,\mathrm{ox}}} {Z_{\mathrm{mass},\mathrm{fuel}}-Z_{\mathrm{mass},m,\mathrm{ox}}} \]
where \( Z_{\mathrm{mass},m} \) is the elemental mass fraction of element m in the mixture, and \( Z_{\mathrm{mass},m,\mathrm{ox}} \) and \( Z_{\mathrm{mass},m,\mathrm{fuel}} \) are the elemental mass fractions of the oxidizer and fuel, or from the Bilger mixture fraction, which considers the elements C, S, H and O [1]
\[ Z_{\mathrm{Bilger}} = \frac{\beta-\beta_{\mathrm{ox}}} {\beta_{\mathrm{fuel}}-\beta_{\mathrm{ox}}} \]
with \( \beta = 2\frac{Z_C}{M_C}+2\frac{Z_S}{M_S}+\frac{1}{2}\frac{Z_H}{M_H} -\frac{Z_O}{M_O} \) and \( M_m \) the atomic weight of element \( m \).
| fuelComp | composition of the fuel |
| oxComp | composition of the oxidizer |
| basis | either ThermoBasis::molar or ThermoBasis::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar) |
| element | either "Bilger" to compute the mixture fraction in terms of the Bilger mixture fraction, or an element name, to compute the mixture fraction based on a single element (default: "Bilger") |
Definition at line 915 of file ThermoPhase.cpp.
| 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.
Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by basis) and do not need to be normalized. The mixture fraction \( Z \) can be computed from a single element
\[ Z_m = \frac{Z_{\mathrm{mass},m}-Z_{\mathrm{mass},m,\mathrm{ox}}} {Z_{\mathrm{mass},\mathrm{fuel}}-Z_{\mathrm{mass},m,\mathrm{ox}}} \]
where \( Z_{\mathrm{mass},m} \) is the elemental mass fraction of element m in the mixture, and \( Z_{\mathrm{mass},m,\mathrm{ox}} \) and \( Z_{\mathrm{mass},m,\mathrm{fuel}} \) are the elemental mass fractions of the oxidizer and fuel, or from the Bilger mixture fraction, which considers the elements C, S, H and O [1]
\[ Z_{\mathrm{Bilger}} = \frac{\beta-\beta_{\mathrm{ox}}} {\beta_{\mathrm{fuel}}-\beta_{\mathrm{ox}}} \]
with \( \beta = 2\frac{Z_C}{M_C}+2\frac{Z_S}{M_S}+\frac{1}{2}\frac{Z_H}{M_H} -\frac{Z_O}{M_O} \) and \( M_m \) the atomic weight of element \( m \).
| fuelComp | composition of the fuel |
| oxComp | composition of the oxidizer |
| basis | either ThermoBasis::molar or ThermoBasis::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar) |
| element | either "Bilger" to compute the mixture fraction in terms of the Bilger mixture fraction, or an element name, to compute the mixture fraction based on a single element (default: "Bilger") |
Definition at line 906 of file ThermoPhase.cpp.
| 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.
Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by basis) and do not need to be normalized. The mixture fraction \( Z \) can be computed from a single element
\[ Z_m = \frac{Z_{\mathrm{mass},m}-Z_{\mathrm{mass},m,\mathrm{ox}}} {Z_{\mathrm{mass},\mathrm{fuel}}-Z_{\mathrm{mass},m,\mathrm{ox}}} \]
where \( Z_{\mathrm{mass},m} \) is the elemental mass fraction of element m in the mixture, and \( Z_{\mathrm{mass},m,\mathrm{ox}} \) and \( Z_{\mathrm{mass},m,\mathrm{fuel}} \) are the elemental mass fractions of the oxidizer and fuel, or from the Bilger mixture fraction, which considers the elements C, S, H and O [1]
\[ Z_{\mathrm{Bilger}} = \frac{\beta-\beta_{\mathrm{ox}}} {\beta_{\mathrm{fuel}}-\beta_{\mathrm{ox}}} \]
with \( \beta = 2\frac{Z_C}{M_C}+2\frac{Z_S}{M_S}+\frac{1}{2}\frac{Z_H}{M_H} -\frac{Z_O}{M_O} \) and \( M_m \) the atomic weight of element \( m \).
| fuelComp | composition of the fuel |
| oxComp | composition of the oxidizer |
| basis | either ThermoBasis::molar or ThermoBasis::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar) |
| element | either "Bilger" to compute the mixture fraction in terms of the Bilger mixture fraction, or an element name, to compute the mixture fraction based on a single element (default: "Bilger") |
Definition at line 896 of file ThermoPhase.cpp.
| void setEquivalenceRatio | ( | double | phi, |
| const double * | fuelComp, | ||
| const double * | oxComp, | ||
| ThermoBasis | basis = ThermoBasis::molar |
||
| ) |
Set the mixture composition according to the equivalence ratio.
Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by basis) and do not need to be normalized. Pressure and temperature are kept constant. Elements C, S, H and O are considered for the oxidation.
| phi | equivalence ratio |
| fuelComp | composition of the fuel |
| oxComp | composition of the oxidizer |
| basis | either ThermoBasis::mole or ThermoBasis::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar) |
Definition at line 731 of file ThermoPhase.cpp.
| void setEquivalenceRatio | ( | double | phi, |
| const string & | fuelComp, | ||
| const string & | oxComp, | ||
| ThermoBasis | basis = ThermoBasis::molar |
||
| ) |
Set the mixture composition according to the equivalence ratio.
Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by basis) and do not need to be normalized. Pressure and temperature are kept constant. Elements C, S, H and O are considered for the oxidation.
| phi | equivalence ratio |
| fuelComp | composition of the fuel |
| oxComp | composition of the oxidizer |
| basis | either ThermoBasis::mole or ThermoBasis::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar) |
Definition at line 765 of file ThermoPhase.cpp.
| void setEquivalenceRatio | ( | double | phi, |
| const Composition & | fuelComp, | ||
| const Composition & | oxComp, | ||
| ThermoBasis | basis = ThermoBasis::molar |
||
| ) |
Set the mixture composition according to the equivalence ratio.
Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by basis) and do not need to be normalized. Pressure and temperature are kept constant. Elements C, S, H and O are considered for the oxidation.
| phi | equivalence ratio |
| fuelComp | composition of the fuel |
| oxComp | composition of the oxidizer |
| basis | either ThermoBasis::mole or ThermoBasis::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar) |
Definition at line 774 of file ThermoPhase.cpp.
| 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.
The equivalence ratio \( \phi \) is computed from
\[ \phi = \frac{Z}{1-Z}\frac{1-Z_{\mathrm{st}}}{Z_{\mathrm{st}}} \]
where \( Z \) is the Bilger mixture fraction [1] of the mixture given the specified fuel and oxidizer compositions \( Z_{\mathrm{st}} \) is the mixture fraction at stoichiometric conditions. Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by basis) and do not need to be normalized. Elements C, S, H and O are considered for the oxidation. If fuel and oxidizer composition are unknown or not specified, use the version that takes no arguments.
| fuelComp | composition of the fuel |
| oxComp | composition of the oxidizer |
| basis | either ThermoPhase::mole or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar) |
Definition at line 812 of file ThermoPhase.cpp.
| 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.
The equivalence ratio \( \phi \) is computed from
\[ \phi = \frac{Z}{1-Z}\frac{1-Z_{\mathrm{st}}}{Z_{\mathrm{st}}} \]
where \( Z \) is the Bilger mixture fraction [1] of the mixture given the specified fuel and oxidizer compositions \( Z_{\mathrm{st}} \) is the mixture fraction at stoichiometric conditions. Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by basis) and do not need to be normalized. Elements C, S, H and O are considered for the oxidation. If fuel and oxidizer composition are unknown or not specified, use the version that takes no arguments.
| fuelComp | composition of the fuel |
| oxComp | composition of the oxidizer |
| basis | either ThermoPhase::mole or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar) |
Definition at line 803 of file ThermoPhase.cpp.
| 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.
The equivalence ratio \( \phi \) is computed from
\[ \phi = \frac{Z}{1-Z}\frac{1-Z_{\mathrm{st}}}{Z_{\mathrm{st}}} \]
where \( Z \) is the Bilger mixture fraction [1] of the mixture given the specified fuel and oxidizer compositions \( Z_{\mathrm{st}} \) is the mixture fraction at stoichiometric conditions. Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by basis) and do not need to be normalized. Elements C, S, H and O are considered for the oxidation. If fuel and oxidizer composition are unknown or not specified, use the version that takes no arguments.
| fuelComp | composition of the fuel |
| oxComp | composition of the oxidizer |
| basis | either ThermoPhase::mole or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar) |
Definition at line 794 of file ThermoPhase.cpp.
| double equivalenceRatio | ( | ) | const |
Compute the equivalence ratio for the current mixture from available oxygen and required oxygen.
Computes the equivalence ratio \( \phi \) from
\[ \phi = \frac{Z_{\mathrm{mole},C} + Z_{\mathrm{mole},S} + \frac{1}{4}Z_{\mathrm{mole},H}} {\frac{1}{2}Z_{\mathrm{mole},O}} \]
where \( Z_{\mathrm{mole},m} \) is the elemental mole fraction of element \( m \). In this special case, the equivalence ratio is independent of a fuel or oxidizer composition because it only considers the locally available oxygen compared to the required oxygen for complete oxidation. It is the same as assuming that the oxidizer only contains O (and inert elements) and the fuel contains only H, C and S (and inert elements). If either of these conditions is not met, use the version of this functions which takes the fuel and oxidizer compositions as input
Definition at line 782 of file ThermoPhase.cpp.
| 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.
Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by basis) and do not need to be normalized. Elements C, S, H and O are considered for the oxidation. Note that the stoichiometric air to fuel ratio \( \mathit{AFR}_{\mathrm{st}} \) does not depend on the current mixture composition. The current air to fuel ratio can be computed from \( \mathit{AFR} = \mathit{AFR}_{\mathrm{st}}/\phi \) where \( \phi \) is the equivalence ratio of the current mixture
| fuelComp | composition of the fuel |
| oxComp | composition of the oxidizer |
| basis | either ThermoPhase::mole or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar) |
Definition at line 700 of file ThermoPhase.cpp.
| 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.
Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by basis) and do not need to be normalized. Elements C, S, H and O are considered for the oxidation. Note that the stoichiometric air to fuel ratio \( \mathit{AFR}_{\mathrm{st}} \) does not depend on the current mixture composition. The current air to fuel ratio can be computed from \( \mathit{AFR} = \mathit{AFR}_{\mathrm{st}}/\phi \) where \( \phi \) is the equivalence ratio of the current mixture
| fuelComp | composition of the fuel |
| oxComp | composition of the oxidizer |
| basis | either ThermoPhase::mole or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar) |
Definition at line 691 of file ThermoPhase.cpp.
| 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.
Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by basis) and do not need to be normalized. Elements C, S, H and O are considered for the oxidation. Note that the stoichiometric air to fuel ratio \( \mathit{AFR}_{\mathrm{st}} \) does not depend on the current mixture composition. The current air to fuel ratio can be computed from \( \mathit{AFR} = \mathit{AFR}_{\mathrm{st}}/\phi \) where \( \phi \) is the equivalence ratio of the current mixture
| fuelComp | composition of the fuel |
| oxComp | composition of the oxidizer |
| basis | either ThermoPhase::mole or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar) |
Definition at line 682 of file ThermoPhase.cpp.
|
private |
Carry out work in HP and UV calculations.
| h | Specific enthalpy or internal energy (J/kg) |
| p | Pressure (Pa) or specific volume (m^3/kg) |
| tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated. |
| doUV | True if solving for UV, false for HP. |
Definition at line 262 of file ThermoPhase.cpp.
|
private |
Carry out work in SP and SV calculations.
| s | Specific entropy (J/kg) |
| p | Pressure (Pa) or specific volume (m^3/kg) |
| tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated. |
| doSV | True if solving for SV, false for SP. |
Definition at line 464 of file ThermoPhase.cpp.
|
private |
Helper function used by setState_HPorUV and setState_SPorSV.
Sets the temperature and (if set_p is true) the pressure.
Definition at line 254 of file ThermoPhase.cpp.
|
private |
Helper function for computing the amount of oxygen required for complete oxidation.
| y | array of (possibly non-normalized) mass fractions (length m_kk) |
Definition at line 637 of file ThermoPhase.cpp.
|
private |
Helper function for computing the amount of oxygen available in the current mixture.
| y | array of (possibly non-normalized) mass fractions (length m_kk) |
Definition at line 666 of file ThermoPhase.cpp.
|
inlinevirtual |
Critical temperature (K).
Reimplemented in WaterSSTP, PureFluidPhase, and MixtureFugacityTP.
Definition at line 1673 of file ThermoPhase.h.
|
inlinevirtual |
Critical pressure (Pa).
Reimplemented in WaterSSTP, PureFluidPhase, and MixtureFugacityTP.
Definition at line 1678 of file ThermoPhase.h.
|
inlinevirtual |
Critical volume (m3/kmol).
Reimplemented in MixtureFugacityTP.
Definition at line 1683 of file ThermoPhase.h.
|
inlinevirtual |
Critical compressibility (unitless).
Reimplemented in MixtureFugacityTP.
Definition at line 1688 of file ThermoPhase.h.
|
inlinevirtual |
Critical density (kg/m3).
Reimplemented in WaterSSTP, PureFluidPhase, and MixtureFugacityTP.
Definition at line 1693 of file ThermoPhase.h.
|
inlinevirtual |
Return the saturation temperature given the pressure.
| p | Pressure (Pa) |
Reimplemented in PureFluidPhase.
Definition at line 1708 of file ThermoPhase.h.
|
inlinevirtual |
Return the saturation pressure given the temperature.
| t | Temperature (Kelvin) |
Reimplemented in MixtureFugacityTP, WaterSSTP, PureFluidPhase, and HMWSoln.
Definition at line 1716 of file ThermoPhase.h.
|
inlinevirtual |
Return the fraction of vapor at the current conditions.
Reimplemented in WaterSSTP, and PureFluidPhase.
Definition at line 1721 of file ThermoPhase.h.
|
inlinevirtual |
Set the state to a saturated system at a particular temperature.
| t | Temperature (kelvin) |
| x | Fraction of vapor |
Reimplemented in PureFluidPhase.
Definition at line 1730 of file ThermoPhase.h.
|
inlinevirtual |
Set the state to a saturated system at a particular pressure.
| p | Pressure (Pa) |
| x | Fraction of vapor |
Reimplemented in PureFluidPhase.
Definition at line 1739 of file ThermoPhase.h.
| void setState_TPQ | ( | double | T, |
| double | P, | ||
| double | Q | ||
| ) |
Set the temperature, pressure, and vapor fraction (quality).
An exception is thrown if the thermodynamic state is not consistent.
For temperatures below the critical temperature, if the vapor fraction is not 0 or 1, the pressure and temperature must fall on the saturation line.
Above the critical temperature, the vapor fraction must be 1 if the pressure is less than the critical pressure. Above the critical pressure, the vapor fraction is not defined, and its value is ignored.
| T | Temperature (K) |
| P | Pressure (Pa) |
| Q | vapor fraction |
Definition at line 1025 of file ThermoPhase.cpp.
|
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 VPStandardStateTP.
Definition at line 1054 of file ThermoPhase.cpp.
|
overridevirtual |
Modify the thermodynamic data associated with a species.
The species name, elemental composition, and type of thermo parameterization must be unchanged. If there are Kinetics objects that depend on this phase, Kinetics::invalidateCache() should be called on those objects after calling this function.
Reimplemented from Phase.
Definition at line 1068 of file ThermoPhase.cpp.
|
virtual |
Return a changeable reference to the calculation manager for species reference-state thermodynamic properties.
| k | Species id. The default is -1, meaning return the default |
Definition at line 984 of file ThermoPhase.cpp.
| void initThermoFile | ( | const string & | inputFile, |
| const string & | id | ||
| ) |
Initialize a ThermoPhase object using an input file.
Used to implement constructors for derived classes which take a file name and phase name as arguments.
| inputFile | Input file containing the description of the phase. If blank, no setup will be performed. |
| id | Optional parameter identifying the name of the phase. If blank, the first phase definition encountered will be used. |
Definition at line 995 of file ThermoPhase.cpp.
|
virtual |
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 in WaterSSTP, VPStandardStateTP, SurfPhase, StoichSubstance, RedlichKwongMFTP, RedlichKisterVPSSTP, PureFluidPhase, PlasmaPhase, PengRobinson, MolalityVPSSTP, MetalPhase, MargulesVPSSTP, LatticeSolidPhase, LatticePhase, IdealSolnGasVPSS, IdealSolidSolnPhase, IdealMolalSoln, HMWSoln, DebyeHuckel, CoverageDependentSurfPhase, and BinarySolutionTabulatedThermo.
Definition at line 1016 of file ThermoPhase.cpp.
Set equation of state parameters from an AnyMap phase description.
Phases that need additional parameters from the root node should override this method.
Reimplemented in PlasmaPhase, and LatticeSolidPhase.
Definition at line 1084 of file ThermoPhase.cpp.
| 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.
| withInput | If true, include additional input data fields associated with the phase description, such as user-defined fields from a YAML input file, as returned by the input() method. |
Definition at line 1089 of file ThermoPhase.cpp.
|
inlinevirtual |
Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase.
| name | Name of the species |
| speciesNode | Mapping to be populated with parameters |
Reimplemented in VPStandardStateTP, StoichSubstance, RedlichKwongMFTP, PengRobinson, LatticeSolidPhase, LatticePhase, IdealSolidSolnPhase, DebyeHuckel, and CoverageDependentSurfPhase.
Definition at line 1831 of file ThermoPhase.h.
| const AnyMap & input | ( | ) | const |
Access input data associated with the phase description.
Definition at line 1152 of file ThermoPhase.cpp.
|
overridevirtual |
Invalidate any cached values which are normally updated only when a change in state is detected.
Reimplemented from Phase.
Reimplemented in VPStandardStateTP.
Definition at line 1162 of file ThermoPhase.cpp.
|
inlinevirtual |
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.
| dTds | Input of temperature change along the path |
| dXds | Input vector of changes in mole fraction along the path. length = m_kk Along the path length it must be the case that the mole fractions sum to one. |
| dlnActCoeffds | Output vector of the directional derivatives of the log Activity Coefficients along the path. length = m_kk units are 1/units(s). if s is a physical coordinate then the units are 1/m. |
Reimplemented in RedlichKisterVPSSTP, and MargulesVPSSTP.
Definition at line 1861 of file ThermoPhase.h.
|
inlinevirtual |
Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only.
For ideal mixtures (unity activity coefficients), this can return zero. Implementations should take the derivative of the logarithm of the activity coefficient with respect to the logarithm of the mole fraction variable that represents the standard state. This quantity is to be used in conjunction with derivatives of that mole fraction variable when the derivative of the chemical potential is taken.
units = dimensionless
| dlnActCoeffdlnX_diag | Output vector of derivatives of the log Activity Coefficients wrt the mole fractions. length = m_kk |
Reimplemented in RedlichKisterVPSSTP, and MargulesVPSSTP.
Definition at line 1881 of file ThermoPhase.h.
|
inlinevirtual |
Get the array of log species mole number derivatives of the log activity coefficients.
For ideal mixtures (unity activity coefficients), this can return zero. Implementations should take the derivative of the logarithm of the activity coefficient with respect to the logarithm of the concentration- like variable (for example, moles) that represents the standard state. This quantity is to be used in conjunction with derivatives of that species mole number variable when the derivative of the chemical potential is taken.
units = dimensionless
| dlnActCoeffdlnN_diag | Output vector of derivatives of the log Activity Coefficients. length = m_kk |
Reimplemented in RedlichKisterVPSSTP, and MargulesVPSSTP.
Definition at line 1901 of file ThermoPhase.h.
|
virtual |
Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers.
Implementations should take the derivative of the logarithm of the activity coefficient with respect to a species log mole number (with all other species mole numbers held constant). The default treatment in the ThermoPhase object is to set this vector to zero.
units = 1 / kmol
dlnActCoeffdlnN[ ld * k + m] will contain the derivative of log act_coeff for the m-th species with respect to the number of moles of the k-th species.
\[ \frac{d \ln(\gamma_m) }{d \ln( n_k ) }\Bigg|_{n_i} \]
When implemented, this method is used within the VCS equilibrium solver to calculate the Jacobian elements, which accelerates convergence of the algorithm.
| ld | Number of rows in the matrix |
| dlnActCoeffdlnN | Output vector of derivatives of the log Activity Coefficients. length = m_kk * m_kk |
Reimplemented in RedlichKisterVPSSTP, MolalityVPSSTP, MargulesVPSSTP, and GibbsExcessVPSSTP.
Definition at line 1212 of file ThermoPhase.cpp.
|
virtual |
returns a summary of the state of the phase as a string
| show_thermo | If true, extra information is printed out about the thermodynamic state of the system. |
| threshold | Show information about species with mole fractions greater than threshold. |
Reimplemented in PureFluidPhase, and MolalityVPSSTP.
Definition at line 1277 of file ThermoPhase.cpp.
|
protectedvirtual |
Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.
This does not include user-defined fields available in input().
Reimplemented in SurfPhase, RedlichKisterVPSSTP, PureFluidPhase, PlasmaPhase, MetalPhase, MargulesVPSSTP, LatticeSolidPhase, LatticePhase, IdealSolnGasVPSS, IdealSolidSolnPhase, IdealMolalSoln, HMWSoln, DebyeHuckel, CoverageDependentSurfPhase, and BinarySolutionTabulatedThermo.
Definition at line 1099 of file ThermoPhase.cpp.
|
protected |
Pointer to the calculation manager for species reference-state thermodynamic properties.
This class is called when the reference-state thermodynamic properties of all the species in the phase needs to be evaluated.
Definition at line 1962 of file ThermoPhase.h.
|
protected |
Data supplied via setParameters.
When first set, this may include parameters used by different phase models when initThermo() is called.
Definition at line 1966 of file ThermoPhase.h.
|
protected |
Stored value of the electric potential for this phase. Units are Volts.
Definition at line 1969 of file ThermoPhase.h.
|
protected |
Boolean indicating whether a charge neutrality condition is a necessity.
Note, the charge neutrality condition is not a necessity for ideal gas phases. There may be a net charge in those phases, because the NASA polynomials for ionized species in Ideal gases take this condition into account. However, liquid phases usually require charge neutrality in order for their derived thermodynamics to be valid.
Definition at line 1979 of file ThermoPhase.h.
|
protected |
Contains the standard state convention.
Definition at line 1982 of file ThermoPhase.h.
|
mutableprotected |
last value of the temperature processed by reference state
Definition at line 1985 of file ThermoPhase.h.
1.9.1